/usr/share/gdis/models/caox.cif is in gdis-data 0.90-5.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
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_audit_creation_date 101-09-21
_audit_creation_method 'generated by RETRIEVE 2.0'
_database_code_ICSD 62712
_chemical_name_systematic 'Calcium hydroxichloride carbonate hydrate *'
_chemical_name_mineral 'Defernite'
_chemical_formula_structural 'Ca6 (C O2.65)2 (O H.657)7 (H2 O)2'
_chemical_formula_analytical 'Ca6 (C O3)2 (O H)8 (H2 O)2'
_chemical_formula_sum 'H8.599 Ca6 O14.3'
_publ_section_title 'La structure cristalline de la defernite.'
loop_
_publ_author_name
'Liebich, B W'
'Sarp, H'
_journal_name_full
;
Schweizerische Mineralogische und Petrographische Mitteilungen
;
_journal_coden_ASTM SMPTA8
_journal_volume 65
_journal_year 1985
_journal_page_first 153
_journal_page_last 158
_cell_length_a 17.85999(500)
_cell_length_b 22.77499(600)
_cell_length_c 3.658(1)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 1487.9
_cell_formula_units_Z 4
_exptl_crystal_density_meas 2.5
_symmetry_space_group_name_H-M 'P n a m'
_symmetry_Int_Tables_number 62
_symmetry_cell_setting orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
'x,y,z'
'1/2+x,1/2-y,1/2-z'
'-x,-y,1/2+z'
'1/2-x,1/2+y,-z'
'-x,-y,-z'
'1/2-x,1/2+y,1/2+z'
'x,y,1/2-z'
'1/2+x,1/2-y,z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ca2+ 2.000
C4+ 4.000
O2- -2.000
H1+ 1.000
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_calc_flag
Ca1 Ca2+ 4 c 0.7113(6) 0.0827(4) 0.25 1. 0 d
Ca2 Ca2+ 4 c 0.5335(6) 0.4267(4) 0.25 1. 0 d
Ca3 Ca2+ 4 c 0.3713(6) 0.1795(4) 0.25 1. 0 d
Ca4 Ca2+ 4 c 0.6204(6) 0.6577(4) 0.25 1. 0 d
Ca5 Ca2+ 4 c 0.7689(5) 0.9096(4) 0.25 1. 0 d
Ca6 Ca2+ 4 c 0.9745(5) 0.5740(4) 0.25 1. 0 d
C1 C4+ 4 c 0.370(3) 0.473 0.25 1. 0 d
C2 C4+ 4 c 0.869(2) 0.471 0.25 1. 0 d
O1 O2- 4 c 0.152(1) 0.112(1) 0.25 1. 1 d
O2 O2- 4 c 0.715(2) 0.811(1) 0.25 1. 1 d
O3 O2- 4 c 0.077(1) 0.383(1) 0.25 1. 1 d
O4 O2- 4 c 0.251(2) 0.858(1) 0.25 1. 1 d
O5 O2- 4 c 0.047(2) 0.661(1) 0.25 1. 1 d
O6 O2- 4 c 0.405(1) 0.282(1) 0.25 1. 1 d
O7 O2- 4 c 0.496(2) 0.632(1) 0.25 1. 1 d
O8 O2- 4 c 0.388(1) 0.415(1) 0.25 1. 0 d
O9 O2- 4 c 0.433(8) 0.501(1) 0.25 1. 0 d
O10 O2- 4 c 0.305(2) 0.491(2) 0.25 1. 0 d
O11 O2- 4 c 0.949 0.47 0.25 1. 0 d
O12 O2- 4 c 0.811 0.426 0.25 1. 0 d
O13 O2- 4 c 0.844 0.529 0.25 1. 0 d
O14 O2- 8 d 0.394(3) 0.76 0.36(1) 0.35 2 d
O15 O2- 8 d 0.101(3) 0.252 0.39(1) 0.3 2 d
H1 H1+ 4 ? -1. -1. -1. 8.6 0 dum
_refine_ls_R_factor_all 0.142
data_64932-ICSD
_audit_creation_date 101-09-21
_audit_creation_method 'generated by RETRIEVE 2.0'
_database_code_ICSD 64932
_chemical_name_systematic 'Calcium oxalate hydrate (1/1/2.2)'
_chemical_name_mineral 'Weddellite'
_chemical_compound_source 'from a kidney calculus'
_chemical_formula_structural 'Ca (C O2)2 (H2 O)2.2'
_chemical_formula_analytical 'Ca (C O2)2 (H2 O)2.17'
_chemical_formula_sum 'H4.4 Ca O6.2'
_publ_section_title
;
Crystal structure analysis of weddellite, Ca C2 O4 * (2+x)H2 O
;
_publ_author_name 'Sterling, C'
_journal_name_full 'Acta Crystallographica (1,1948-23,1967)'
_journal_coden_ASTM ACCRA9
_journal_volume 18
_journal_year 1965
_journal_page_first 917
_journal_page_last 921
_cell_length_a 12.30(2)
_cell_length_b 12.30(2)
_cell_length_c 7.34(2)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 1110.5
_cell_formula_units_Z 8
_exptl_crystal_density_meas 2
_symmetry_space_group_name_H-M 'I 4/m'
_symmetry_Int_Tables_number 87
_symmetry_cell_setting tetragonal
loop_
_symmetry_equiv_pos_as_xyz
'x,y,z'
'-x,-y,z'
'-y,x,z'
'y,-x,z'
'-x,-y,-z'
'x,y,-z'
'y,-x,-z'
'-y,x,-z'
'1/2+x,1/2+y,1/2+z'
'1/2-x,1/2-y,1/2+z'
'1/2-y,1/2+x,1/2+z'
'1/2+y,1/2-x,1/2+z'
'1/2-x,1/2-y,1/2-z'
'1/2+x,1/2+y,1/2-z'
'1/2+y,1/2-x,1/2-z'
'1/2-y,1/2+x,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ca2+ 2.000
C3+ 3.000
O2- -2.000
H1+ 1.000
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_calc_flag
Ca1 Ca2+ 8 h 0.2 0.3 0. 1. 0 d
C2 C3+ 16 i 0.445 0.242 0.105 1. 0 d
O1 O2- 16 i 0.356 0.246 0.181 1. 0 d
O2 O2- 16 i 0.236 0.463 0.181 1. 0 d
O3 O2- 8 h 0.144 0.114 0. 1. 2 d
O4 O2- 8 h 0.02 0.386 0. 1. 2 d
O5 O2- 4 e 0.5 0.5 0.21 0.4 2 d
H1 H1+ 16 h -1. -1. -1. 2.2 0 dum
_refine_ls_R_factor_all 0.13
data_30782-ICSD
_audit_creation_date 101-09-21
_audit_creation_method 'generated by RETRIEVE 2.0'
_database_code_ICSD 30782
_chemical_name_systematic 'Calcium oxalate hydrate'
_chemical_name_mineral 'Whewellite'
_chemical_compound_source 'from urinary calculi'
_chemical_formula_structural 'Ca (C2 O4) (H2 O)'
_chemical_formula_sum 'H2 Ca O5'
_publ_section_title
;
The crystal structures of whewellite and weddellite: re-examination and
comparison
;
loop_
_publ_author_name
'Tazzoli, V'
'Domeneghetti, C'
_journal_name_full 'American Mineralogist'
_journal_coden_ASTM AMMIAY
_journal_volume 65
_journal_year 1980
_journal_page_first 327
_journal_page_last 334
_cell_length_a 6.290(1)
_cell_length_b 14.583(1)
_cell_length_c 10.116(1)
_cell_angle_alpha 90
_cell_angle_beta 109.46(2)
_cell_angle_gamma 90
_cell_volume 874.9
_cell_formula_units_Z 8
_exptl_crystal_density_meas 2.23
_symmetry_space_group_name_H-M 'P 1 21/c 1'
_symmetry_Int_Tables_number 14
_symmetry_cell_setting monoclinic
loop_
_symmetry_equiv_pos_as_xyz
'x,y,z'
'-x,1/2+y,1/2-z'
'-x,-y,-z'
'x,1/2-y,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ca2+ 2.000
C3+ 3.000
O2- -2.000
H1+ 1.000
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_calc_flag
Ca1 Ca2+ 4 e 0.9676(1) 0.1243(1) 0.0546(1) 1. 0 d
Ca2 Ca2+ 4 e 0.9968(1) 0.1236(1) 0.4357(1) 1. 0 d
C1 C3+ 4 e 0.9832(1) 0.3201(1) 0.2452(2) 1. 0 d
C2 C3+ 4 e 1.0009(2) 0.4270(1) 0.2492(1) 1. 0 d
C3 C3+ 4 e 0.5189(2) 0.1266(1) 0.1812(1) 1. 0 d
C4 C3+ 4 e 0.4505(2) 0.1173(1) 0.3131(1) 1. 0 d
O1 O2- 4 e 0.9756(2) 0.2826(1) 0.1322(1) 1. 0 d
O2 O2- 4 e 1.0066(2) 0.4659(1) 0.1395(1) 1. 0 d
O3 O2- 4 e 0.9799(2) 0.2819(1) 0.3550(1) 1. 0 d
O4 O2- 4 e 1.0073(2) 0.4658(1) 0.3614(1) 1. 0 d
O5 O2- 4 e 0.3614(2) 0.1418(1) 0.0690(1) 1. 0 d
O6 O2- 4 e 0.7245(2) 0.1227(1) 0.1974(1) 1. 0 d
O7 O2- 4 e 0.2438(1) 0.1229(1) 0.2957(1) 1. 0 d
O8 O2- 4 e 0.6073(2) 0.1068(1) 0.4264(1) 1. 0 d
O9 O2- 4 e 0.3932(3) 0.3459(1) 0.1022(2) 0.85 2 d
O10 O2- 4 e 0.5913(3) 0.3829(3) 0.3908(2) 0.86 2 d
O11 O2- 4 e 0.388 0.396 0.099 0.15 2 d
O12 O2- 4 e 0.584 0.409 0.392 0.14 2 d
H1 H1+ 4 e 0.487 0.372 0.051 0.85 0 d
H2 H1+ 4 e 0.51 0.364 0.426 0.86 0 d
H3 H1+ 4 e 0.53 0.367 0.32 0.86 0 d
H4 H1+ 4 e -1. -1. -1. 1.43 0 dum
_refine_ls_R_factor_all 0.033
data_30783-ICSD
_audit_creation_date 101-09-21
_audit_creation_method 'generated by RETRIEVE 2.0'
_database_code_ICSD 30783
_chemical_name_systematic 'Calcium oxalate 2.4-hydrate'
_chemical_name_mineral 'Weddellite'
_chemical_compound_source 'from urinary calculi'
_chemical_formula_structural 'Ca (C2 O4) (H2 O)2.375'
_chemical_formula_sum 'H4.75 Ca O6.375'
_publ_section_title
;
The crystal structures of whewellite and weddellite: re-examination and
comparison
;
loop_
_publ_author_name
'Tazzoli, V'
'Domeneghetti, C'
_journal_name_full 'American Mineralogist'
_journal_coden_ASTM AMMIAY
_journal_volume 65
_journal_year 1980
_journal_page_first 327
_journal_page_last 334
_cell_length_a 12.371(3)
_cell_length_b 12.371(3)
_cell_length_c 7.357(2)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 1125.9
_cell_formula_units_Z 8
_exptl_crystal_density_meas 1.94
_symmetry_space_group_name_H-M 'I 4/m'
_symmetry_Int_Tables_number 87
_symmetry_cell_setting tetragonal
loop_
_symmetry_equiv_pos_as_xyz
'x,y,z'
'-x,-y,z'
'-y,x,z'
'y,-x,z'
'-x,-y,-z'
'x,y,-z'
'y,-x,-z'
'-y,x,-z'
'1/2+x,1/2+y,1/2+z'
'1/2-x,1/2-y,1/2+z'
'1/2-y,1/2+x,1/2+z'
'1/2+y,1/2-x,1/2+z'
'1/2-x,1/2-y,1/2-z'
'1/2+x,1/2+y,1/2-z'
'1/2+y,1/2-x,1/2-z'
'1/2-y,1/2+x,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
C3+ 3.000
O2- -2.000
Ca2+ 2.000
H1+ 1.000
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_calc_flag
C1 C3+ 16 i 0.4464(2) 0.2415(2) 0.1053(3) 1. 0 d
O1 O2- 16 i 0.3564(1) 0.2458(1) 0.1829(2) 1. 0 d
O2 O2- 16 i 0.2355(2) 0.4634(1) 0.1799(2) 1. 0 d
Ca1 Ca2+ 8 h 0.1993(1) 0.3011(1) 0. 1. 0 d
O3 O2- 8 h 0.1490(3) 0.1145(3) 0. 1. 2 d
O4 O2- 8 h 0.0192(2) 0.3841(3) 0. 1. 2 d
O5 O2- 4 e 0. 0. 0.6830(19) 0.58 2 d
O6 O2- 4 e 0. 0. 0.24 0.17 2 d
H1 H1+ 16 i 0.166 0.071 0.105 1. 0 d
H2 H1+ 16 i 0.35 0.018 0.115 1. 0 d
H3 H1+ 8 h -1. -1. -1. 0.75 0 dum
_refine_ls_R_factor_all 0.032
data_45115-ICSD
_audit_creation_date 101-09-21
_audit_creation_method 'generated by RETRIEVE 2.0'
_database_code_ICSD 45115
_chemical_name_systematic 'Calcium oxalate hydrate'
_chemical_name_mineral 'Whewellite'
_chemical_formula_structural 'Ca (C2 O4) (H2 O)'
_chemical_formula_sum 'H2 Ca O5'
_publ_section_title 'La struttura della whewellite'
_publ_author_name 'Cocco, G'
_journal_name_full
;
Atti della Accademia Nazionale dei Lincei, Classe di Scienze Fisiche,
Matematiche e Naturali, Rendiconti, Serie 8 (1, 1946-)
;
_journal_coden_ASTM AANL8V
_journal_volume 31
_journal_year 1961
_journal_page_first 292
_journal_page_last 298
_cell_length_a 6.24
_cell_length_b 14.58
_cell_length_c 9.89
_cell_angle_alpha 90
_cell_angle_beta 107
_cell_angle_gamma 90
_cell_volume 860.5
_cell_formula_units_Z 8
_exptl_crystal_density_meas 2.23
_symmetry_space_group_name_H-M 'P 1 21/c 1'
_symmetry_Int_Tables_number 14
_symmetry_cell_setting monoclinic
loop_
_symmetry_equiv_pos_as_xyz
'x,y,z'
'-x,1/2+y,1/2-z'
'-x,-y,-z'
'x,1/2-y,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ca2+ 2.000
C3+ 3.000
O2- -2.000
H1+ 1.000
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_calc_flag
Ca1 Ca2+ 4 e 0.015 0.122 0.062 1. 0 d
Ca2 Ca2+ 4 e 0.015 0.128 0.438 1. 0 d
C1 C3+ 4 e 0.017 0.323 0.25 1. 0 d
C2 C3+ 4 e 0.003 0.427 0.25 1. 0 d
O1 O2- 4 e 0.02 0.283 0.142 1. 0 d
O2 O2- 4 e 0. 0.45 0.14 1. 0 d
O3 O2- 4 e 0.02 0.297 0.363 1. 0 d
O4 O2- 4 e 0. 0.463 0.363 1. 0 d
C3 C3+ 4 e 0.55 0.125 0.183 1. 0 d
C4 C3+ 4 e 0.463 0.125 0.317 1. 0 d
O5 O2- 4 e 0.375 0.122 0.072 1. 0 d
O6 O2- 4 e 0.755 0.128 0.198 1. 0 d
O7 O2- 4 e 0.258 0.128 0.302 1. 0 d
O8 O2- 4 e 0.638 0.122 0.428 1. 0 d
O9 O2- 4 e 0.4 0.4 0.108 1. 2 d
O10 O2- 4 e 0.6 0.353 0.39 1. 2 d
H1 H1+ 4 ? -1. -1. -1. 4. 0 dum
_refine_ls_R_factor_all 0.16
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