data_27837-ICSD_Ih-185
#?2009 by Fachinformationszentrum Karlsruhe, and the U.S. Secretary of
#Commerce on behalf of the United States.  All rights reserved.
_database_code_ICSD                27837
_audit_creation_date               1980/01/01
_audit_update_record               2007/08/01
_chemical_name_systematic          'Dihydrogen Oxide - Ice 1h'
_chemical_formula_structural       'H2 O'
_chemical_formula_sum              'H2 O1'
_chemical_name_mineral             'Ice Ih'
_publ_section_title
;
A theory of water and ionic solution, with particular reference to
hydrogen and hydroxyl Ions
;
loop_
_citation_id
_citation_journal_abbrev
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'Journal of Chemical Physics' 1933 1 515 548 JCPSA6
_publ_author_name                  'Bernal, J.D.;Fowler, R.H.'
_cell_length_a                     7.82
_cell_length_b                     7.82
_cell_length_c                     7.36
_cell_angle_alpha                  90.
_cell_angle_beta                   90.
_cell_angle_gamma                  120.
_cell_volume                       389.78
_cell_formula_units_Z              12
_symmetry_space_group_name_H-M     'P 63 c m'
_symmetry_Int_Tables_number        185
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
  1	'x, x-y, z+.5'
  2	'-x+y, y, z+.5'
  3	'-y, -x, z+.5'
  4	'x-y, x, z+.5'
  5	'y, -x+y, z+.5'
  6	'-x, -y, z+.5'
  7	'-x, -x+y, z'
  8	'x-y, -y, z'
  9	'y, x, z'
 10	'-x+y, -x, z'
 11	'-y, x-y, z'
 12	'x, y, z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
H1+	1
O2-	-2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
O1 O2- 6 c 0.3333 0 0.0625 1. 0
O2 O2- 6 c 0.6667 0 0.9375 1. 0
H1 H1+ 6 c 0.3333 0 0.174 1. 0
H2 H1+ 6 c 0.438 0 0.026 1. 0
H3 H1+ 12 d 0.772 0.105 0.975 1. 0

#End of data_27837-ICSD


data_27873-ICSD_Ih-186
#?2009 by Fachinformationszentrum Karlsruhe, and the U.S. Secretary of
#Commerce on behalf of the United States.  All rights reserved.
_database_code_ICSD                27873
_audit_creation_date               1986/08/05
_audit_update_record               2007/08/01
_chemical_name_systematic          'Dihydrogen Oxide - Ice 1h'
_chemical_formula_structural       'H2 O'
_chemical_formula_sum              'H2 O1'
_chemical_name_mineral             'Ice Ih'
_publ_section_title
;
The structure and residual entropy of ice
;
loop_
_citation_id
_citation_journal_abbrev
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'Journal of Chemical Physics' 1953 21 1311 1311 JCPSA6
_publ_author_name                  'Rundle, R.E.'
_cell_length_a                     4.51
_cell_length_b                     4.51
_cell_length_c                     7.34
_cell_angle_alpha                  90.
_cell_angle_beta                   90.
_cell_angle_gamma                  120.
_cell_volume                       129.29
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P 63 m c'
_symmetry_Int_Tables_number        186
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
  1	'-x, -x+y, z+.5'
  2	'x-y, -y, z+.5'
  3	'y, x, z+.5'
  4	'x-y, x, z+.5'
  5	'y, -x+y, z+.5'
  6	'-x, -y, z+.5'
  7	'x, x-y, z'
  8	'-x+y, y, z'
  9	'-y, -x, z'
 10	'-x+y, -x, z'
 11	'-y, x-y, z'
 12	'x, y, z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
H1+	1
O2-	-2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
O1 O2- 2 b 0.3333 0.6667 0.0625 1. 0
O2 O2- 2 b 0.3333 0.6667 0.4375 1. 0
H1 H1+ 2 b 0.3333 0.6667 0.199 1. 0
H2 H1+ 6 c 0.457 -.457 0.0272 0.3333 0
H3 H1+ 6 c 0.546 -.546 0.983 0.3333 0
H4 H1+ 12 d 0.467 0.563 0.488 0.1667 0

#End of data_27873-ICSD


data_29065-ICSD_Ih-194
#?2009 by Fachinformationszentrum Karlsruhe, and the U.S. Secretary of
#Commerce on behalf of the United States.  All rights reserved.
_database_code_ICSD                29065
_audit_creation_date               1980/01/01
_audit_update_record               2008/02/01
_chemical_name_systematic          'Dihydrogen Oxide'
_chemical_formula_structural       'H2 O'
_chemical_formula_sum              'H2 O1'
_chemical_name_mineral             'Ice Ih'
_publ_section_title
;
Low-temperature forms of ice as studied by X-ray diffraction
;
loop_
_citation_id
_citation_journal_abbrev
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'Nature (London)' 1960 188 1144 1148 NATUAS
2 'Journal of Chemical Physics' 1989 90 4450 4453 JCPSA6
_publ_author_name                  'Dowell, L.G.;Rinfret, A.P.'
_cell_length_a                     4.498(2)
_cell_length_b                     4.498(2)
_cell_length_c                     7.338(4)
_cell_angle_alpha                  90.
_cell_angle_beta                   90.
_cell_angle_gamma                  120.
_cell_volume                       128.57
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P 63/m m c'
_symmetry_Int_Tables_number        194
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
  1	'x, x-y, -z+.5'
  2	'-x+y, y, -z+.5'
  3	'-y, -x, -z+.5'
  4	'-x+y, -x, -z+.5'
  5	'-y, x-y, -z+.5'
  6	'x, y, -z+.5'
  7	'-x, -x+y, z+.5'
  8	'x-y, -y, z+.5'
  9	'y, x, z+.5'
 10	'x-y, x, z+.5'
 11	'y, -x+y, z+.5'
 12	'-x, -y, z+.5'
 13	'-x, -x+y, -z'
 14	'x-y, -y, -z'
 15	'y, x, -z'
 16	'x-y, x, -z'
 17	'y, -x+y, -z'
 18	'-x, -y, -z'
 19	'x, x-y, z'
 20	'-x+y, y, z'
 21	'-y, -x, z'
 22	'-x+y, -x, z'
 23	'-y, x-y, z'
 24	'x, y, z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
H1+	1
O2-	-2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
O1 O2- 4 f 0.3333 0.6667 0.06 1. 2
#Position of 8 Elements of H Are Undetermined.
#End of data_29065-ICSD

data_64776-ICSD_Ih-194
#?2009 by Fachinformationszentrum Karlsruhe, and the U.S. Secretary of
#Commerce on behalf of the United States.  All rights reserved.
_database_code_ICSD                64776
_audit_creation_date               1997/11/10
_audit_update_record               2007/04/01
_chemical_name_systematic          'Dihydrogen Oxide'
_chemical_formula_structural       'H2 O'
_chemical_formula_sum              'H2 O1'
_chemical_name_mineral             'Ice 1h'
_publ_section_title
;
The electron density distribution in ice Ih determined by single-
crystal X-ray diffractometry
;
loop_
_citation_id
_citation_journal_abbrev
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'Journal of Chemical Physics' 1990 93 1412 1417 JCPSA6
2 'Acta Crystallographica B (39,1983-)' 1994 50 644 648 ASBSDK
3 'Golden Book of Phase Transitions, Wroclaw' 2002 1 1 123 GBOPT5
_publ_author_name                  'Goto, A.;Hondoh, T.;Mae, S.'
_cell_length_a                     4.506(3)
_cell_length_b                     4.506(3)
_cell_length_c                     7.346(3)
_cell_angle_alpha                  90.
_cell_angle_beta                   90.
_cell_angle_gamma                  120.
_cell_volume                       129.17
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P 63/m m c'
_symmetry_Int_Tables_number        194
_refine_ls_R_factor_all            .016
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
  1	'x, x-y, -z+.5'
  2	'-x+y, y, -z+.5'
  3	'-y, -x, -z+.5'
  4	'-x+y, -x, -z+.5'
  5	'-y, x-y, -z+.5'
  6	'x, y, -z+.5'
  7	'-x, -x+y, z+.5'
  8	'x-y, -y, z+.5'
  9	'y, x, z+.5'
 10	'x-y, x, z+.5'
 11	'y, -x+y, z+.5'
 12	'-x, -y, z+.5'
 13	'-x, -x+y, -z'
 14	'x-y, -y, -z'
 15	'y, x, -z'
 16	'x-y, x, -z'
 17	'y, -x+y, -z'
 18	'-x, -y, -z'
 19	'x, x-y, z'
 20	'-x+y, y, z'
 21	'-y, -x, z'
 22	'-x+y, -x, z'
 23	'-y, x-y, z'
 24	'x, y, z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
H1+	1
O2-	-2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
O1 O2- 4 f 0.3333 0.6667 0.0618 1. 0
H1 H1+ 4 f 0.3333 0.6667 0.198 0.5 0
H2 H1+ 12 k 0.437 0.874 0.028 0.5 0

#End of data_64776-ICSD


data_64777-ICSD_Ih-194
#?2009 by Fachinformationszentrum Karlsruhe, and the U.S. Secretary of
#Commerce on behalf of the United States.  All rights reserved.
_database_code_ICSD                64777
_audit_creation_date               1997/11/10
_audit_update_record               2007/04/01
_chemical_name_systematic          'Dihydrogen Oxide - Ih'
_chemical_formula_structural       'H2 O'
_chemical_formula_sum              'H2 O1'
_chemical_name_mineral             'Ice Ih'
_publ_section_title
;
The electron density distribution in ice Ih determined by single-
crystal X-ray diffractometry
;
loop_
_citation_id
_citation_journal_abbrev
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'Journal of Chemical Physics' 1990 93 1412 1417 JCPSA6
_publ_author_name                  'Goto, A.;Hondoh, T.;Mae, S.'
_cell_length_a                     4.511(2)
_cell_length_b                     4.511(2)
_cell_length_c                     7.351(2)
_cell_angle_alpha                  90.
_cell_angle_beta                   90.
_cell_angle_gamma                  120.
_cell_volume                       129.55
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P 63/m m c'
_symmetry_Int_Tables_number        194
_refine_ls_R_factor_all            .0074
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
  1	'x, x-y, -z+.5'
  2	'-x+y, y, -z+.5'
  3	'-y, -x, -z+.5'
  4	'-x+y, -x, -z+.5'
  5	'-y, x-y, -z+.5'
  6	'x, y, -z+.5'
  7	'-x, -x+y, z+.5'
  8	'x-y, -y, z+.5'
  9	'y, x, z+.5'
 10	'x-y, x, z+.5'
 11	'y, -x+y, z+.5'
 12	'-x, -y, z+.5'
 13	'-x, -x+y, -z'
 14	'x-y, -y, -z'
 15	'y, x, -z'
 16	'x-y, x, -z'
 17	'y, -x+y, -z'
 18	'-x, -y, -z'
 19	'x, x-y, z'
 20	'-x+y, y, z'
 21	'-y, -x, z'
 22	'-x+y, -x, z'
 23	'-y, x-y, z'
 24	'x, y, z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
H1+	1
O2-	-2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
O1 O2- 4 f 0.3333 0.6667 0.0632 1. 0
H1 H1+ 4 f 0.3333 0.6667 0.173 0.5 0
H2 H1+ 12 k 0.437 0.874 0.024 0.5 0

#End of data_64777-ICSD






















data_27877-ICSD_Ic-227
#?2009 by Fachinformationszentrum Karlsruhe, and the U.S. Secretary of
#Commerce on behalf of the United States.  All rights reserved.
_database_code_ICSD                27877
_audit_creation_date               1986/08/05
_audit_update_record               2008/02/01
_chemical_name_systematic          'Dihydrogen Oxide - Ice Ic'
_chemical_formula_structural       'H2 O'
_chemical_formula_sum              'H2 O1'
_chemical_name_mineral             'Ice Ic'
_publ_section_title
;
X-ray diffraction study of the cubic phase of ice
;
loop_
_citation_id
_citation_journal_abbrev
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'Journal of Chemical Physics' 1957 26 782 784 JCPSA6
_publ_author_name                  'Shallcross, F.V.;Carpenter, G.B.'
_cell_length_a                     6.37(2)
_cell_length_b                     6.37(2)
_cell_length_c                     6.37(2)
_cell_angle_alpha                  90.
_cell_angle_beta                   90.
_cell_angle_gamma                  90.
_cell_volume                       258.47
_cell_formula_units_Z              8
_symmetry_space_group_name_H-M     'F d -3 m S'
_symmetry_Int_Tables_number        227
_refine_ls_R_factor_all            .169
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
  1	'z+.25, y+.25, -x+.25'
  2	'y+.25, x+.25, -z+.25'
  3	'x+.25, z+.25, -y+.25'
  4	'z+.25, x+.25, -y+.25'
  5	'y+.25, z+.25, -x+.25'
  6	'x+.25, y+.25, -z+.25'
  7	'z+.25, -y+.25, x+.25'
  8	'y+.25, -x+.25, z+.25'
  9	'x+.25, -z+.25, y+.25'
 10	'z+.25, -x+.25, y+.25'
 11	'y+.25, -z+.25, x+.25'
 12	'x+.25, -y+.25, z+.25'
 13	'-z+.25, y+.25, x+.25'
 14	'-y+.25, x+.25, z+.25'
 15	'-x+.25, z+.25, y+.25'
 16	'-z+.25, x+.25, y+.25'
 17	'-y+.25, z+.25, x+.25'
 18	'-x+.25, y+.25, z+.25'
 19	'-z+.25, -y+.25, -x+.25'
 20	'-y+.25, -x+.25, -z+.25'
 21	'-x+.25, -z+.25, -y+.25'
 22	'-z+.25, -x+.25, -y+.25'
 23	'-y+.25, -z+.25, -x+.25'
 24	'-x+.25, -y+.25, -z+.25'
 25	'-z, -y, x'
 26	'-y, -x, z'
 27	'-x, -z, y'
 28	'-z, -x, y'
 29	'-y, -z, x'
 30	'-x, -y, z'
 31	'-z, y, -x'
 32	'-y, x, -z'
 33	'-x, z, -y'
 34	'-z, x, -y'
 35	'-y, z, -x'
 36	'-x, y, -z'
 37	'z, -y, -x'
 38	'y, -x, -z'
 39	'x, -z, -y'
 40	'z, -x, -y'
 41	'y, -z, -x'
 42	'x, -y, -z'
 43	'z, y, x'
 44	'y, x, z'
 45	'x, z, y'
 46	'z, x, y'
 47	'y, z, x'
 48	'x, y, z'
 49	'z+.25, y+.75, -x+.75'
 50	'z+.75, y+.25, -x+.75'
 51	'z+.75, y+.75, -x+.25'
 52	'y+.25, x+.75, -z+.75'
 53	'y+.75, x+.25, -z+.75'
 54	'y+.75, x+.75, -z+.25'
 55	'x+.25, z+.75, -y+.75'
 56	'x+.75, z+.25, -y+.75'
 57	'x+.75, z+.75, -y+.25'
 58	'z+.25, x+.75, -y+.75'
 59	'z+.75, x+.25, -y+.75'
 60	'z+.75, x+.75, -y+.25'
 61	'y+.25, z+.75, -x+.75'
 62	'y+.75, z+.25, -x+.75'
 63	'y+.75, z+.75, -x+.25'
 64	'x+.25, y+.75, -z+.75'
 65	'x+.75, y+.25, -z+.75'
 66	'x+.75, y+.75, -z+.25'
 67	'z+.25, -y+.75, x+.75'
 68	'z+.75, -y+.25, x+.75'
 69	'z+.75, -y+.75, x+.25'
 70	'y+.25, -x+.75, z+.75'
 71	'y+.75, -x+.25, z+.75'
 72	'y+.75, -x+.75, z+.25'
 73	'x+.25, -z+.75, y+.75'
 74	'x+.75, -z+.25, y+.75'
 75	'x+.75, -z+.75, y+.25'
 76	'z+.25, -x+.75, y+.75'
 77	'z+.75, -x+.25, y+.75'
 78	'z+.75, -x+.75, y+.25'
 79	'y+.25, -z+.75, x+.75'
 80	'y+.75, -z+.25, x+.75'
 81	'y+.75, -z+.75, x+.25'
 82	'x+.25, -y+.75, z+.75'
 83	'x+.75, -y+.25, z+.75'
 84	'x+.75, -y+.75, z+.25'
 85	'-z+.25, y+.75, x+.75'
 86	'-z+.75, y+.25, x+.75'
 87	'-z+.75, y+.75, x+.25'
 88	'-y+.25, x+.75, z+.75'
 89	'-y+.75, x+.25, z+.75'
 90	'-y+.75, x+.75, z+.25'
 91	'-x+.25, z+.75, y+.75'
 92	'-x+.75, z+.25, y+.75'
 93	'-x+.75, z+.75, y+.25'
 94	'-z+.25, x+.75, y+.75'
 95	'-z+.75, x+.25, y+.75'
 96	'-z+.75, x+.75, y+.25'
 97	'-y+.25, z+.75, x+.75'
 98	'-y+.75, z+.25, x+.75'
 99	'-y+.75, z+.75, x+.25'
100	'-x+.25, y+.75, z+.75'
101	'-x+.75, y+.25, z+.75'
102	'-x+.75, y+.75, z+.25'
103	'-z+.25, -y+.75, -x+.75'
104	'-z+.75, -y+.25, -x+.75'
105	'-z+.75, -y+.75, -x+.25'
106	'-y+.25, -x+.75, -z+.75'
107	'-y+.75, -x+.25, -z+.75'
108	'-y+.75, -x+.75, -z+.25'
109	'-x+.25, -z+.75, -y+.75'
110	'-x+.75, -z+.25, -y+.75'
111	'-x+.75, -z+.75, -y+.25'
112	'-z+.25, -x+.75, -y+.75'
113	'-z+.75, -x+.25, -y+.75'
114	'-z+.75, -x+.75, -y+.25'
115	'-y+.25, -z+.75, -x+.75'
116	'-y+.75, -z+.25, -x+.75'
117	'-y+.75, -z+.75, -x+.25'
118	'-x+.25, -y+.75, -z+.75'
119	'-x+.75, -y+.25, -z+.75'
120	'-x+.75, -y+.75, -z+.25'
121	'-z, -y+.5, x+.5'
122	'-z+.5, -y, x+.5'
123	'-z+.5, -y+.5, x'
124	'-y, -x+.5, z+.5'
125	'-y+.5, -x, z+.5'
126	'-y+.5, -x+.5, z'
127	'-x, -z+.5, y+.5'
128	'-x+.5, -z, y+.5'
129	'-x+.5, -z+.5, y'
130	'-z, -x+.5, y+.5'
131	'-z+.5, -x, y+.5'
132	'-z+.5, -x+.5, y'
133	'-y, -z+.5, x+.5'
134	'-y+.5, -z, x+.5'
135	'-y+.5, -z+.5, x'
136	'-x, -y+.5, z+.5'
137	'-x+.5, -y, z+.5'
138	'-x+.5, -y+.5, z'
139	'-z, y+.5, -x+.5'
140	'-z+.5, y, -x+.5'
141	'-z+.5, y+.5, -x'
142	'-y, x+.5, -z+.5'
143	'-y+.5, x, -z+.5'
144	'-y+.5, x+.5, -z'
145	'-x, z+.5, -y+.5'
146	'-x+.5, z, -y+.5'
147	'-x+.5, z+.5, -y'
148	'-z, x+.5, -y+.5'
149	'-z+.5, x, -y+.5'
150	'-z+.5, x+.5, -y'
151	'-y, z+.5, -x+.5'
152	'-y+.5, z, -x+.5'
153	'-y+.5, z+.5, -x'
154	'-x, y+.5, -z+.5'
155	'-x+.5, y, -z+.5'
156	'-x+.5, y+.5, -z'
157	'z, -y+.5, -x+.5'
158	'z+.5, -y, -x+.5'
159	'z+.5, -y+.5, -x'
160	'y, -x+.5, -z+.5'
161	'y+.5, -x, -z+.5'
162	'y+.5, -x+.5, -z'
163	'x, -z+.5, -y+.5'
164	'x+.5, -z, -y+.5'
165	'x+.5, -z+.5, -y'
166	'z, -x+.5, -y+.5'
167	'z+.5, -x, -y+.5'
168	'z+.5, -x+.5, -y'
169	'y, -z+.5, -x+.5'
170	'y+.5, -z, -x+.5'
171	'y+.5, -z+.5, -x'
172	'x, -y+.5, -z+.5'
173	'x+.5, -y, -z+.5'
174	'x+.5, -y+.5, -z'
175	'z, y+.5, x+.5'
176	'z+.5, y, x+.5'
177	'z+.5, y+.5, x'
178	'y, x+.5, z+.5'
179	'y+.5, x, z+.5'
180	'y+.5, x+.5, z'
181	'x, z+.5, y+.5'
182	'x+.5, z, y+.5'
183	'x+.5, z+.5, y'
184	'z, x+.5, y+.5'
185	'z+.5, x, y+.5'
186	'z+.5, x+.5, y'
187	'y, z+.5, x+.5'
188	'y+.5, z, x+.5'
189	'y+.5, z+.5, x'
190	'x, y+.5, z+.5'
191	'x+.5, y, z+.5'
192	'x+.5, y+.5, z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
H1+	1
O2-	-2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
O1 O2- 8 a 0 0 0 1. 2 1.452
#Position of 16 Elements of H Are Undetermined.
#End of data_27877-ICSD


data_27878-ICSD_Ic-227
#?2009 by Fachinformationszentrum Karlsruhe, and the U.S. Secretary of
#Commerce on behalf of the United States.  All rights reserved.
_database_code_ICSD                27878
_audit_creation_date               1986/09/22
_audit_update_record               1998/06/26
_chemical_name_systematic          'Dihydrogen Oxide - Ice Ic'
_chemical_formula_structural       'H2 O'
_chemical_formula_sum              'H2 O1'
_chemical_name_mineral             'Ice Ic'
_publ_section_title
;
X-Ray Diffraction Study of the Cubic Phase of Ice
;
loop_
_citation_id
_citation_journal_abbrev
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'Journal of Chemical Physics' 1957 26 782 784 JCPSA6
_publ_author_name                  'Shallcross, F.V.;Carpenter, G.B.'
_cell_length_a                     6.36(3)
_cell_length_b                     6.36(3)
_cell_length_c                     6.36(3)
_cell_angle_alpha                  90.
_cell_angle_beta                   90.
_cell_angle_gamma                  90.
_cell_volume                       257.26
_cell_formula_units_Z              8
_symmetry_space_group_name_H-M     'F d -3 m S'
_symmetry_Int_Tables_number        227
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
  1	'z+.25, y+.25, -x+.25'
  2	'y+.25, x+.25, -z+.25'
  3	'x+.25, z+.25, -y+.25'
  4	'z+.25, x+.25, -y+.25'
  5	'y+.25, z+.25, -x+.25'
  6	'x+.25, y+.25, -z+.25'
  7	'z+.25, -y+.25, x+.25'
  8	'y+.25, -x+.25, z+.25'
  9	'x+.25, -z+.25, y+.25'
 10	'z+.25, -x+.25, y+.25'
 11	'y+.25, -z+.25, x+.25'
 12	'x+.25, -y+.25, z+.25'
 13	'-z+.25, y+.25, x+.25'
 14	'-y+.25, x+.25, z+.25'
 15	'-x+.25, z+.25, y+.25'
 16	'-z+.25, x+.25, y+.25'
 17	'-y+.25, z+.25, x+.25'
 18	'-x+.25, y+.25, z+.25'
 19	'-z+.25, -y+.25, -x+.25'
 20	'-y+.25, -x+.25, -z+.25'
 21	'-x+.25, -z+.25, -y+.25'
 22	'-z+.25, -x+.25, -y+.25'
 23	'-y+.25, -z+.25, -x+.25'
 24	'-x+.25, -y+.25, -z+.25'
 25	'-z, -y, x'
 26	'-y, -x, z'
 27	'-x, -z, y'
 28	'-z, -x, y'
 29	'-y, -z, x'
 30	'-x, -y, z'
 31	'-z, y, -x'
 32	'-y, x, -z'
 33	'-x, z, -y'
 34	'-z, x, -y'
 35	'-y, z, -x'
 36	'-x, y, -z'
 37	'z, -y, -x'
 38	'y, -x, -z'
 39	'x, -z, -y'
 40	'z, -x, -y'
 41	'y, -z, -x'
 42	'x, -y, -z'
 43	'z, y, x'
 44	'y, x, z'
 45	'x, z, y'
 46	'z, x, y'
 47	'y, z, x'
 48	'x, y, z'
 49	'z+.25, y+.75, -x+.75'
 50	'z+.75, y+.25, -x+.75'
 51	'z+.75, y+.75, -x+.25'
 52	'y+.25, x+.75, -z+.75'
 53	'y+.75, x+.25, -z+.75'
 54	'y+.75, x+.75, -z+.25'
 55	'x+.25, z+.75, -y+.75'
 56	'x+.75, z+.25, -y+.75'
 57	'x+.75, z+.75, -y+.25'
 58	'z+.25, x+.75, -y+.75'
 59	'z+.75, x+.25, -y+.75'
 60	'z+.75, x+.75, -y+.25'
 61	'y+.25, z+.75, -x+.75'
 62	'y+.75, z+.25, -x+.75'
 63	'y+.75, z+.75, -x+.25'
 64	'x+.25, y+.75, -z+.75'
 65	'x+.75, y+.25, -z+.75'
 66	'x+.75, y+.75, -z+.25'
 67	'z+.25, -y+.75, x+.75'
 68	'z+.75, -y+.25, x+.75'
 69	'z+.75, -y+.75, x+.25'
 70	'y+.25, -x+.75, z+.75'
 71	'y+.75, -x+.25, z+.75'
 72	'y+.75, -x+.75, z+.25'
 73	'x+.25, -z+.75, y+.75'
 74	'x+.75, -z+.25, y+.75'
 75	'x+.75, -z+.75, y+.25'
 76	'z+.25, -x+.75, y+.75'
 77	'z+.75, -x+.25, y+.75'
 78	'z+.75, -x+.75, y+.25'
 79	'y+.25, -z+.75, x+.75'
 80	'y+.75, -z+.25, x+.75'
 81	'y+.75, -z+.75, x+.25'
 82	'x+.25, -y+.75, z+.75'
 83	'x+.75, -y+.25, z+.75'
 84	'x+.75, -y+.75, z+.25'
 85	'-z+.25, y+.75, x+.75'
 86	'-z+.75, y+.25, x+.75'
 87	'-z+.75, y+.75, x+.25'
 88	'-y+.25, x+.75, z+.75'
 89	'-y+.75, x+.25, z+.75'
 90	'-y+.75, x+.75, z+.25'
 91	'-x+.25, z+.75, y+.75'
 92	'-x+.75, z+.25, y+.75'
 93	'-x+.75, z+.75, y+.25'
 94	'-z+.25, x+.75, y+.75'
 95	'-z+.75, x+.25, y+.75'
 96	'-z+.75, x+.75, y+.25'
 97	'-y+.25, z+.75, x+.75'
 98	'-y+.75, z+.25, x+.75'
 99	'-y+.75, z+.75, x+.25'
100	'-x+.25, y+.75, z+.75'
101	'-x+.75, y+.25, z+.75'
102	'-x+.75, y+.75, z+.25'
103	'-z+.25, -y+.75, -x+.75'
104	'-z+.75, -y+.25, -x+.75'
105	'-z+.75, -y+.75, -x+.25'
106	'-y+.25, -x+.75, -z+.75'
107	'-y+.75, -x+.25, -z+.75'
108	'-y+.75, -x+.75, -z+.25'
109	'-x+.25, -z+.75, -y+.75'
110	'-x+.75, -z+.25, -y+.75'
111	'-x+.75, -z+.75, -y+.25'
112	'-z+.25, -x+.75, -y+.75'
113	'-z+.75, -x+.25, -y+.75'
114	'-z+.75, -x+.75, -y+.25'
115	'-y+.25, -z+.75, -x+.75'
116	'-y+.75, -z+.25, -x+.75'
117	'-y+.75, -z+.75, -x+.25'
118	'-x+.25, -y+.75, -z+.75'
119	'-x+.75, -y+.25, -z+.75'
120	'-x+.75, -y+.75, -z+.25'
121	'-z, -y+.5, x+.5'
122	'-z+.5, -y, x+.5'
123	'-z+.5, -y+.5, x'
124	'-y, -x+.5, z+.5'
125	'-y+.5, -x, z+.5'
126	'-y+.5, -x+.5, z'
127	'-x, -z+.5, y+.5'
128	'-x+.5, -z, y+.5'
129	'-x+.5, -z+.5, y'
130	'-z, -x+.5, y+.5'
131	'-z+.5, -x, y+.5'
132	'-z+.5, -x+.5, y'
133	'-y, -z+.5, x+.5'
134	'-y+.5, -z, x+.5'
135	'-y+.5, -z+.5, x'
136	'-x, -y+.5, z+.5'
137	'-x+.5, -y, z+.5'
138	'-x+.5, -y+.5, z'
139	'-z, y+.5, -x+.5'
140	'-z+.5, y, -x+.5'
141	'-z+.5, y+.5, -x'
142	'-y, x+.5, -z+.5'
143	'-y+.5, x, -z+.5'
144	'-y+.5, x+.5, -z'
145	'-x, z+.5, -y+.5'
146	'-x+.5, z, -y+.5'
147	'-x+.5, z+.5, -y'
148	'-z, x+.5, -y+.5'
149	'-z+.5, x, -y+.5'
150	'-z+.5, x+.5, -y'
151	'-y, z+.5, -x+.5'
152	'-y+.5, z, -x+.5'
153	'-y+.5, z+.5, -x'
154	'-x, y+.5, -z+.5'
155	'-x+.5, y, -z+.5'
156	'-x+.5, y+.5, -z'
157	'z, -y+.5, -x+.5'
158	'z+.5, -y, -x+.5'
159	'z+.5, -y+.5, -x'
160	'y, -x+.5, -z+.5'
161	'y+.5, -x, -z+.5'
162	'y+.5, -x+.5, -z'
163	'x, -z+.5, -y+.5'
164	'x+.5, -z, -y+.5'
165	'x+.5, -z+.5, -y'
166	'z, -x+.5, -y+.5'
167	'z+.5, -x, -y+.5'
168	'z+.5, -x+.5, -y'
169	'y, -z+.5, -x+.5'
170	'y+.5, -z, -x+.5'
171	'y+.5, -z+.5, -x'
172	'x, -y+.5, -z+.5'
173	'x+.5, -y, -z+.5'
174	'x+.5, -y+.5, -z'
175	'z, y+.5, x+.5'
176	'z+.5, y, x+.5'
177	'z+.5, y+.5, x'
178	'y, x+.5, z+.5'
179	'y+.5, x, z+.5'
180	'y+.5, x+.5, z'
181	'x, z+.5, y+.5'
182	'x+.5, z, y+.5'
183	'x+.5, z+.5, y'
184	'z, x+.5, y+.5'
185	'z+.5, x, y+.5'
186	'z+.5, x+.5, y'
187	'y, z+.5, x+.5'
188	'y+.5, z, x+.5'
189	'y+.5, z+.5, x'
190	'x, y+.5, z+.5'
191	'x+.5, y, z+.5'
192	'x+.5, y+.5, z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
H1+	1
O2-	-2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
O1 O2- 8 a 0 0 0 1. 2
#Position of 16 Elements of H Are Undetermined.
#End of data_27878-ICSD


data_29064-ICSD_Ic-227
#?2009 by Fachinformationszentrum Karlsruhe, and the U.S. Secretary of
#Commerce on behalf of the United States.  All rights reserved.
_database_code_ICSD                29064
_audit_creation_date               1980/01/01
_audit_update_record               1998/06/26
_chemical_name_systematic          'Dihydrogen Oxide - Ice Ic'
_chemical_formula_structural       'H2 O'
_chemical_formula_sum              'H2 O1'
_chemical_name_mineral             'Ice Ic'
_publ_section_title                'The Cubic Form of Ice'
loop_
_citation_id
_citation_journal_abbrev
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'Nature (London)' 1956 178 39 40 NATUAS
_publ_author_name                  'Lisgarten, N.D.;Blackman, M.'
_cell_length_a                     6.351(7)
_cell_length_b                     6.351(7)
_cell_length_c                     6.351(7)
_cell_angle_alpha                  90.
_cell_angle_beta                   90.
_cell_angle_gamma                  90.
_cell_volume                       256.17
_cell_formula_units_Z              8
_symmetry_space_group_name_H-M     'F d -3 m S'
_symmetry_Int_Tables_number        227
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
  1	'z+.25, y+.25, -x+.25'
  2	'y+.25, x+.25, -z+.25'
  3	'x+.25, z+.25, -y+.25'
  4	'z+.25, x+.25, -y+.25'
  5	'y+.25, z+.25, -x+.25'
  6	'x+.25, y+.25, -z+.25'
  7	'z+.25, -y+.25, x+.25'
  8	'y+.25, -x+.25, z+.25'
  9	'x+.25, -z+.25, y+.25'
 10	'z+.25, -x+.25, y+.25'
 11	'y+.25, -z+.25, x+.25'
 12	'x+.25, -y+.25, z+.25'
 13	'-z+.25, y+.25, x+.25'
 14	'-y+.25, x+.25, z+.25'
 15	'-x+.25, z+.25, y+.25'
 16	'-z+.25, x+.25, y+.25'
 17	'-y+.25, z+.25, x+.25'
 18	'-x+.25, y+.25, z+.25'
 19	'-z+.25, -y+.25, -x+.25'
 20	'-y+.25, -x+.25, -z+.25'
 21	'-x+.25, -z+.25, -y+.25'
 22	'-z+.25, -x+.25, -y+.25'
 23	'-y+.25, -z+.25, -x+.25'
 24	'-x+.25, -y+.25, -z+.25'
 25	'-z, -y, x'
 26	'-y, -x, z'
 27	'-x, -z, y'
 28	'-z, -x, y'
 29	'-y, -z, x'
 30	'-x, -y, z'
 31	'-z, y, -x'
 32	'-y, x, -z'
 33	'-x, z, -y'
 34	'-z, x, -y'
 35	'-y, z, -x'
 36	'-x, y, -z'
 37	'z, -y, -x'
 38	'y, -x, -z'
 39	'x, -z, -y'
 40	'z, -x, -y'
 41	'y, -z, -x'
 42	'x, -y, -z'
 43	'z, y, x'
 44	'y, x, z'
 45	'x, z, y'
 46	'z, x, y'
 47	'y, z, x'
 48	'x, y, z'
 49	'z+.25, y+.75, -x+.75'
 50	'z+.75, y+.25, -x+.75'
 51	'z+.75, y+.75, -x+.25'
 52	'y+.25, x+.75, -z+.75'
 53	'y+.75, x+.25, -z+.75'
 54	'y+.75, x+.75, -z+.25'
 55	'x+.25, z+.75, -y+.75'
 56	'x+.75, z+.25, -y+.75'
 57	'x+.75, z+.75, -y+.25'
 58	'z+.25, x+.75, -y+.75'
 59	'z+.75, x+.25, -y+.75'
 60	'z+.75, x+.75, -y+.25'
 61	'y+.25, z+.75, -x+.75'
 62	'y+.75, z+.25, -x+.75'
 63	'y+.75, z+.75, -x+.25'
 64	'x+.25, y+.75, -z+.75'
 65	'x+.75, y+.25, -z+.75'
 66	'x+.75, y+.75, -z+.25'
 67	'z+.25, -y+.75, x+.75'
 68	'z+.75, -y+.25, x+.75'
 69	'z+.75, -y+.75, x+.25'
 70	'y+.25, -x+.75, z+.75'
 71	'y+.75, -x+.25, z+.75'
 72	'y+.75, -x+.75, z+.25'
 73	'x+.25, -z+.75, y+.75'
 74	'x+.75, -z+.25, y+.75'
 75	'x+.75, -z+.75, y+.25'
 76	'z+.25, -x+.75, y+.75'
 77	'z+.75, -x+.25, y+.75'
 78	'z+.75, -x+.75, y+.25'
 79	'y+.25, -z+.75, x+.75'
 80	'y+.75, -z+.25, x+.75'
 81	'y+.75, -z+.75, x+.25'
 82	'x+.25, -y+.75, z+.75'
 83	'x+.75, -y+.25, z+.75'
 84	'x+.75, -y+.75, z+.25'
 85	'-z+.25, y+.75, x+.75'
 86	'-z+.75, y+.25, x+.75'
 87	'-z+.75, y+.75, x+.25'
 88	'-y+.25, x+.75, z+.75'
 89	'-y+.75, x+.25, z+.75'
 90	'-y+.75, x+.75, z+.25'
 91	'-x+.25, z+.75, y+.75'
 92	'-x+.75, z+.25, y+.75'
 93	'-x+.75, z+.75, y+.25'
 94	'-z+.25, x+.75, y+.75'
 95	'-z+.75, x+.25, y+.75'
 96	'-z+.75, x+.75, y+.25'
 97	'-y+.25, z+.75, x+.75'
 98	'-y+.75, z+.25, x+.75'
 99	'-y+.75, z+.75, x+.25'
100	'-x+.25, y+.75, z+.75'
101	'-x+.75, y+.25, z+.75'
102	'-x+.75, y+.75, z+.25'
103	'-z+.25, -y+.75, -x+.75'
104	'-z+.75, -y+.25, -x+.75'
105	'-z+.75, -y+.75, -x+.25'
106	'-y+.25, -x+.75, -z+.75'
107	'-y+.75, -x+.25, -z+.75'
108	'-y+.75, -x+.75, -z+.25'
109	'-x+.25, -z+.75, -y+.75'
110	'-x+.75, -z+.25, -y+.75'
111	'-x+.75, -z+.75, -y+.25'
112	'-z+.25, -x+.75, -y+.75'
113	'-z+.75, -x+.25, -y+.75'
114	'-z+.75, -x+.75, -y+.25'
115	'-y+.25, -z+.75, -x+.75'
116	'-y+.75, -z+.25, -x+.75'
117	'-y+.75, -z+.75, -x+.25'
118	'-x+.25, -y+.75, -z+.75'
119	'-x+.75, -y+.25, -z+.75'
120	'-x+.75, -y+.75, -z+.25'
121	'-z, -y+.5, x+.5'
122	'-z+.5, -y, x+.5'
123	'-z+.5, -y+.5, x'
124	'-y, -x+.5, z+.5'
125	'-y+.5, -x, z+.5'
126	'-y+.5, -x+.5, z'
127	'-x, -z+.5, y+.5'
128	'-x+.5, -z, y+.5'
129	'-x+.5, -z+.5, y'
130	'-z, -x+.5, y+.5'
131	'-z+.5, -x, y+.5'
132	'-z+.5, -x+.5, y'
133	'-y, -z+.5, x+.5'
134	'-y+.5, -z, x+.5'
135	'-y+.5, -z+.5, x'
136	'-x, -y+.5, z+.5'
137	'-x+.5, -y, z+.5'
138	'-x+.5, -y+.5, z'
139	'-z, y+.5, -x+.5'
140	'-z+.5, y, -x+.5'
141	'-z+.5, y+.5, -x'
142	'-y, x+.5, -z+.5'
143	'-y+.5, x, -z+.5'
144	'-y+.5, x+.5, -z'
145	'-x, z+.5, -y+.5'
146	'-x+.5, z, -y+.5'
147	'-x+.5, z+.5, -y'
148	'-z, x+.5, -y+.5'
149	'-z+.5, x, -y+.5'
150	'-z+.5, x+.5, -y'
151	'-y, z+.5, -x+.5'
152	'-y+.5, z, -x+.5'
153	'-y+.5, z+.5, -x'
154	'-x, y+.5, -z+.5'
155	'-x+.5, y, -z+.5'
156	'-x+.5, y+.5, -z'
157	'z, -y+.5, -x+.5'
158	'z+.5, -y, -x+.5'
159	'z+.5, -y+.5, -x'
160	'y, -x+.5, -z+.5'
161	'y+.5, -x, -z+.5'
162	'y+.5, -x+.5, -z'
163	'x, -z+.5, -y+.5'
164	'x+.5, -z, -y+.5'
165	'x+.5, -z+.5, -y'
166	'z, -x+.5, -y+.5'
167	'z+.5, -x, -y+.5'
168	'z+.5, -x+.5, -y'
169	'y, -z+.5, -x+.5'
170	'y+.5, -z, -x+.5'
171	'y+.5, -z+.5, -x'
172	'x, -y+.5, -z+.5'
173	'x+.5, -y, -z+.5'
174	'x+.5, -y+.5, -z'
175	'z, y+.5, x+.5'
176	'z+.5, y, x+.5'
177	'z+.5, y+.5, x'
178	'y, x+.5, z+.5'
179	'y+.5, x, z+.5'
180	'y+.5, x+.5, z'
181	'x, z+.5, y+.5'
182	'x+.5, z, y+.5'
183	'x+.5, z+.5, y'
184	'z, x+.5, y+.5'
185	'z+.5, x, y+.5'
186	'z+.5, x+.5, y'
187	'y, z+.5, x+.5'
188	'y+.5, z, x+.5'
189	'y+.5, z+.5, x'
190	'x, y+.5, z+.5'
191	'x+.5, y, z+.5'
192	'x+.5, y+.5, z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
H1+	1
O2-	-2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
O1 O2- 8 a 0 0 0 1. 2
#Position of 16 Elements of H Are Undetermined.
#End of data_29064-ICSD




data_29066-ICSD_Ic-227
#?2009 by Fachinformationszentrum Karlsruhe, and the U.S. Secretary of
#Commerce on behalf of the United States.  All rights reserved.
_database_code_ICSD                29066
_audit_creation_date               1980/01/01
_audit_update_record               2007/08/01
_chemical_name_systematic          'Dihydrogen Oxide - Ice Ic'
_chemical_formula_structural       'H2 O'
_chemical_formula_sum              'H2 O1'
_chemical_name_mineral             'Ice Ic'
_publ_section_title
;
Low-temperature forms of ice as studied by X-ray diffraction
;
loop_
_citation_id
_citation_journal_abbrev
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'Nature (London)' 1960 188 1144 1148 NATUAS
_publ_author_name                  'Dowell, L.G.;Rinfret, A.P.'
_cell_length_a                     6.358(4)
_cell_length_b                     6.358(4)
_cell_length_c                     6.358(4)
_cell_angle_alpha                  90.
_cell_angle_beta                   90.
_cell_angle_gamma                  90.
_cell_volume                       257.02
_cell_formula_units_Z              8
_symmetry_space_group_name_H-M     'F d -3 m S'
_symmetry_Int_Tables_number        227
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
  1	'z+.25, y+.25, -x+.25'
  2	'y+.25, x+.25, -z+.25'
  3	'x+.25, z+.25, -y+.25'
  4	'z+.25, x+.25, -y+.25'
  5	'y+.25, z+.25, -x+.25'
  6	'x+.25, y+.25, -z+.25'
  7	'z+.25, -y+.25, x+.25'
  8	'y+.25, -x+.25, z+.25'
  9	'x+.25, -z+.25, y+.25'
 10	'z+.25, -x+.25, y+.25'
 11	'y+.25, -z+.25, x+.25'
 12	'x+.25, -y+.25, z+.25'
 13	'-z+.25, y+.25, x+.25'
 14	'-y+.25, x+.25, z+.25'
 15	'-x+.25, z+.25, y+.25'
 16	'-z+.25, x+.25, y+.25'
 17	'-y+.25, z+.25, x+.25'
 18	'-x+.25, y+.25, z+.25'
 19	'-z+.25, -y+.25, -x+.25'
 20	'-y+.25, -x+.25, -z+.25'
 21	'-x+.25, -z+.25, -y+.25'
 22	'-z+.25, -x+.25, -y+.25'
 23	'-y+.25, -z+.25, -x+.25'
 24	'-x+.25, -y+.25, -z+.25'
 25	'-z, -y, x'
 26	'-y, -x, z'
 27	'-x, -z, y'
 28	'-z, -x, y'
 29	'-y, -z, x'
 30	'-x, -y, z'
 31	'-z, y, -x'
 32	'-y, x, -z'
 33	'-x, z, -y'
 34	'-z, x, -y'
 35	'-y, z, -x'
 36	'-x, y, -z'
 37	'z, -y, -x'
 38	'y, -x, -z'
 39	'x, -z, -y'
 40	'z, -x, -y'
 41	'y, -z, -x'
 42	'x, -y, -z'
 43	'z, y, x'
 44	'y, x, z'
 45	'x, z, y'
 46	'z, x, y'
 47	'y, z, x'
 48	'x, y, z'
 49	'z+.25, y+.75, -x+.75'
 50	'z+.75, y+.25, -x+.75'
 51	'z+.75, y+.75, -x+.25'
 52	'y+.25, x+.75, -z+.75'
 53	'y+.75, x+.25, -z+.75'
 54	'y+.75, x+.75, -z+.25'
 55	'x+.25, z+.75, -y+.75'
 56	'x+.75, z+.25, -y+.75'
 57	'x+.75, z+.75, -y+.25'
 58	'z+.25, x+.75, -y+.75'
 59	'z+.75, x+.25, -y+.75'
 60	'z+.75, x+.75, -y+.25'
 61	'y+.25, z+.75, -x+.75'
 62	'y+.75, z+.25, -x+.75'
 63	'y+.75, z+.75, -x+.25'
 64	'x+.25, y+.75, -z+.75'
 65	'x+.75, y+.25, -z+.75'
 66	'x+.75, y+.75, -z+.25'
 67	'z+.25, -y+.75, x+.75'
 68	'z+.75, -y+.25, x+.75'
 69	'z+.75, -y+.75, x+.25'
 70	'y+.25, -x+.75, z+.75'
 71	'y+.75, -x+.25, z+.75'
 72	'y+.75, -x+.75, z+.25'
 73	'x+.25, -z+.75, y+.75'
 74	'x+.75, -z+.25, y+.75'
 75	'x+.75, -z+.75, y+.25'
 76	'z+.25, -x+.75, y+.75'
 77	'z+.75, -x+.25, y+.75'
 78	'z+.75, -x+.75, y+.25'
 79	'y+.25, -z+.75, x+.75'
 80	'y+.75, -z+.25, x+.75'
 81	'y+.75, -z+.75, x+.25'
 82	'x+.25, -y+.75, z+.75'
 83	'x+.75, -y+.25, z+.75'
 84	'x+.75, -y+.75, z+.25'
 85	'-z+.25, y+.75, x+.75'
 86	'-z+.75, y+.25, x+.75'
 87	'-z+.75, y+.75, x+.25'
 88	'-y+.25, x+.75, z+.75'
 89	'-y+.75, x+.25, z+.75'
 90	'-y+.75, x+.75, z+.25'
 91	'-x+.25, z+.75, y+.75'
 92	'-x+.75, z+.25, y+.75'
 93	'-x+.75, z+.75, y+.25'
 94	'-z+.25, x+.75, y+.75'
 95	'-z+.75, x+.25, y+.75'
 96	'-z+.75, x+.75, y+.25'
 97	'-y+.25, z+.75, x+.75'
 98	'-y+.75, z+.25, x+.75'
 99	'-y+.75, z+.75, x+.25'
100	'-x+.25, y+.75, z+.75'
101	'-x+.75, y+.25, z+.75'
102	'-x+.75, y+.75, z+.25'
103	'-z+.25, -y+.75, -x+.75'
104	'-z+.75, -y+.25, -x+.75'
105	'-z+.75, -y+.75, -x+.25'
106	'-y+.25, -x+.75, -z+.75'
107	'-y+.75, -x+.25, -z+.75'
108	'-y+.75, -x+.75, -z+.25'
109	'-x+.25, -z+.75, -y+.75'
110	'-x+.75, -z+.25, -y+.75'
111	'-x+.75, -z+.75, -y+.25'
112	'-z+.25, -x+.75, -y+.75'
113	'-z+.75, -x+.25, -y+.75'
114	'-z+.75, -x+.75, -y+.25'
115	'-y+.25, -z+.75, -x+.75'
116	'-y+.75, -z+.25, -x+.75'
117	'-y+.75, -z+.75, -x+.25'
118	'-x+.25, -y+.75, -z+.75'
119	'-x+.75, -y+.25, -z+.75'
120	'-x+.75, -y+.75, -z+.25'
121	'-z, -y+.5, x+.5'
122	'-z+.5, -y, x+.5'
123	'-z+.5, -y+.5, x'
124	'-y, -x+.5, z+.5'
125	'-y+.5, -x, z+.5'
126	'-y+.5, -x+.5, z'
127	'-x, -z+.5, y+.5'
128	'-x+.5, -z, y+.5'
129	'-x+.5, -z+.5, y'
130	'-z, -x+.5, y+.5'
131	'-z+.5, -x, y+.5'
132	'-z+.5, -x+.5, y'
133	'-y, -z+.5, x+.5'
134	'-y+.5, -z, x+.5'
135	'-y+.5, -z+.5, x'
136	'-x, -y+.5, z+.5'
137	'-x+.5, -y, z+.5'
138	'-x+.5, -y+.5, z'
139	'-z, y+.5, -x+.5'
140	'-z+.5, y, -x+.5'
141	'-z+.5, y+.5, -x'
142	'-y, x+.5, -z+.5'
143	'-y+.5, x, -z+.5'
144	'-y+.5, x+.5, -z'
145	'-x, z+.5, -y+.5'
146	'-x+.5, z, -y+.5'
147	'-x+.5, z+.5, -y'
148	'-z, x+.5, -y+.5'
149	'-z+.5, x, -y+.5'
150	'-z+.5, x+.5, -y'
151	'-y, z+.5, -x+.5'
152	'-y+.5, z, -x+.5'
153	'-y+.5, z+.5, -x'
154	'-x, y+.5, -z+.5'
155	'-x+.5, y, -z+.5'
156	'-x+.5, y+.5, -z'
157	'z, -y+.5, -x+.5'
158	'z+.5, -y, -x+.5'
159	'z+.5, -y+.5, -x'
160	'y, -x+.5, -z+.5'
161	'y+.5, -x, -z+.5'
162	'y+.5, -x+.5, -z'
163	'x, -z+.5, -y+.5'
164	'x+.5, -z, -y+.5'
165	'x+.5, -z+.5, -y'
166	'z, -x+.5, -y+.5'
167	'z+.5, -x, -y+.5'
168	'z+.5, -x+.5, -y'
169	'y, -z+.5, -x+.5'
170	'y+.5, -z, -x+.5'
171	'y+.5, -z+.5, -x'
172	'x, -y+.5, -z+.5'
173	'x+.5, -y, -z+.5'
174	'x+.5, -y+.5, -z'
175	'z, y+.5, x+.5'
176	'z+.5, y, x+.5'
177	'z+.5, y+.5, x'
178	'y, x+.5, z+.5'
179	'y+.5, x, z+.5'
180	'y+.5, x+.5, z'
181	'x, z+.5, y+.5'
182	'x+.5, z, y+.5'
183	'x+.5, z+.5, y'
184	'z, x+.5, y+.5'
185	'z+.5, x, y+.5'
186	'z+.5, x+.5, y'
187	'y, z+.5, x+.5'
188	'y+.5, z, x+.5'
189	'y+.5, z+.5, x'
190	'x, y+.5, z+.5'
191	'x+.5, y, z+.5'
192	'x+.5, y+.5, z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
H1+	1
O2-	-2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
O1 O2- 8 a 0 0 0 1. 2
#Position of 16 Elements of H Are Undetermined.
#End of data_29066-ICSD



