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【求助】求ICSD中的CaSO4晶体的CIF文件
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| 谁有ICSD数据库能否帮我查一下CaSO4及含结晶水CaSO4晶体(全部）的CIF文件，拜托了！ |
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#### CIF created by Crystallographica 2 #### data_CalciumSulfateVI _audit_creation_method 'Crystallographica 2' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 6.23 _cell_length_b 6.98 _cell_length_c 6.97 _cell_volume 303.093 _cgraph_comments 'Die Kristallstruktur des Anhydrit - Ca S O4 ' _cgraph_title 'Calcium Sulfate(VI)' _chemical_formula_sum 'Ca (S O4)' _symmetry_space_group_name_H-M 'B b m m' _symmetry_space_group_name_Hall '-B 2 2b' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x+1/2, y, z+1/2' '-x, -y, -z' '-x+1/2, -y, -z+1/2' '-x, -y, z' '-x+1/2, -y, z+1/2' 'x, y, -z' 'x+1/2, y, -z+1/2' 'x, -y+1/2, -z' 'x+1/2, -y+1/2, -z+1/2' '-x, y+1/2, z' '-x+1/2, y+1/2, z+1/2' '-x, y+1/2, -z' '-x+1/2, y+1/2, -z+1/2' 'x, -y+1/2, z' 'x+1/2, -y+1/2, z+1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_occupancy Ca1 Ca2+ 0.346 0.75 0 0.0101321 Uiso 1 S1 S 0.154 0.25 0 0.0101321 Uiso 1 O1 O2- 0.296 0.08 0 0.0101321 Uiso 1 O2 O2- 0.02 0.25 0.173 0.0101321 Uiso 1 _eof #### End of Crystallographic Information File #### #### CIF created by Crystallographica 2 #### data_CalciumSulfateGamma _audit_creation_method 'Crystallographica 2' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_formula_units_Z 3 _cell_length_a 6.99 _cell_length_b 6.99 _cell_length_c 6.34 _cell_volume 268.271 _cgraph_comments 'Kristallographische und roentgenometrische Untersuchungen im System Ca S O4 - Ca S O4 (H2 O)2 ' _cgraph_title 'Calcium Sulfate - Gamma' _chemical_formula_sum 'Ca S O4' _symmetry_space_group_name_H-M 'P 62 2 2' _symmetry_space_group_name_Hall ' P 62 2c (0 0 1)' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x-y, x, z+1/3' '-y, x-y, z-1/3' '-x, -y, z' '-x+y, -x, z+1/3' 'y, -x+y, z-1/3' 'x-y, -y, -z' '-x, -x+y, -z+1/3' 'y, x, -z-1/3' '-y, -x, -z-1/3' '-x+y, y, -z' 'x, x-y, -z+1/3' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_occupancy Ca1 Ca2+ 0.5 0 0 0 Uiso 1 S1 S 0.5 0 0.5 0 Uiso 1 O1 O2- 0.445 0.145 0.362 0 Uiso 1 _eof #### End of Crystallographic Information File #### #### CIF created by Crystallographica 2 #### data_CalciumSulfateVI _audit_creation_method 'Crystallographica 2' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 6.23 _cell_length_b 6.98 _cell_length_c 6.97 _cell_volume 303.093 _cgraph_comments 'A more accurate determination of the crystal structure of anhydrite. Ca S O4 ' _cgraph_title 'Calcium Sulfate(VI)' _chemical_formula_sum 'Ca (S O4)' _symmetry_space_group_name_H-M 'B b m m' _symmetry_space_group_name_Hall '-B 2 2b' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x+1/2, y, z+1/2' '-x, -y, -z' '-x+1/2, -y, -z+1/2' '-x, -y, z' '-x+1/2, -y, z+1/2' 'x, y, -z' 'x+1/2, y, -z+1/2' 'x, -y+1/2, -z' 'x+1/2, -y+1/2, -z+1/2' '-x, y+1/2, z' '-x+1/2, y+1/2, z+1/2' '-x, y+1/2, -z' '-x+1/2, y+1/2, -z+1/2' 'x, -y+1/2, z' 'x+1/2, -y+1/2, z+1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_occupancy Ca1 Ca2+ 0.346 0.75 0 0 Uiso 1 S1 S 0.154 0.25 0 0 Uiso 1 O1 O2- 0.296 0.08 0 0 Uiso 1 O2 O2- 0.02 0.25 0.173 0 Uiso 1 _eof #### End of Crystallographic Information File #### #### CIF created by Crystallographica 2 #### data_CalciumSulfateVIDihydrate _audit_creation_method 'Crystallographica 2' _cell_angle_alpha 90 _cell_angle_beta 118.43 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 5.679 _cell_length_b 15.202 _cell_length_c 6.522 _cell_volume 495.153 _cgraph_comments 'Neutron diffraction refinement of the structure of gypsum. Ca S O4 (H2 O)2 ' _cgraph_title 'Calcium Sulfate(VI) Dihydrate' _chemical_formula_sum 'Ca (S O4) (H2 O)2' _symmetry_space_group_name_H-M 'C 2/c' _symmetry_space_group_name_Hall '-I 2yc' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x+1/2, y+1/2, z+1/2' '-x, -y, -z' '-x+1/2, -y+1/2, -z+1/2' '-x, y, -z+1/2' '-x+1/2, y+1/2, -z' 'x, -y, z+1/2' 'x+1/2, -y+1/2, z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_occupancy Ca1 Ca2+ 0.5 0.07967 0.25 0 Uani 1 S1 S 0 0.07705 0.75 0 Uani 1 O1 O2- 0.9632 0.1319 0.55047 0 Uani 1 O2 O2- 0.75822 0.02226 0.66709 0 Uani 1 O3 O2- 0.3796 0.18212 0.45881 0 Uani 1 H1 H 0.25112 0.16158 0.50372 0 Uani 1 H2 H 0.40458 0.24275 0.49217 0 Uani 1 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Ca1 0.0207 0.0258 0.0195 0 0.0081 0 S1 0.019 0.0204 0.0192 0 0.0086 0 O1 0.0262 0.0279 0.0243 -0.0011 0.0123 0.0044 O2 0.0222 0.027 0.0254 -0.0046 0.0092 0.0008 O3 0.0391 0.0294 0.0391 0.0001 0.0253 -0.0038 H1 0.0599 0.0464 0.0632 -0.0012 0.0432 0.0018 H2 0.0596 0.0383 0.0714 -0.0039 0.0384 -0.0085 _eof #### End of Crystallographic Information File #### #### CIF created by Crystallographica 2 #### |
2楼2010-12-29 17:12:20
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data_CalciumSulfateVIDihydrate _audit_creation_method 'Crystallographica 2' _cell_angle_alpha 90 _cell_angle_beta 118.6 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 5.67 _cell_length_b 15.201 _cell_length_c 6.533 _cell_volume 494.372 _cgraph_comments 'A refinement of the crystal structure of gypsum Ca S O4 (H2 O)2 ' _cgraph_title 'Calcium Sulfate(VI) Dihydrate' _chemical_formula_sum 'Ca (S O4) (H2 O)2' _symmetry_space_group_name_H-M 'C 2/c' _symmetry_space_group_name_Hall '-I 2yc' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x+1/2, y+1/2, z+1/2' '-x, -y, -z' '-x+1/2, -y+1/2, -z+1/2' '-x, y, -z+1/2' '-x+1/2, y+1/2, -z' 'x, -y, z+1/2' 'x+1/2, -y+1/2, z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_occupancy Ca1 Ca2+ 0.5 0.0783 0.25 0.0217841 Uiso 1 S1 S 0 0.0778 0.75 0.0177312 Uiso 1 O1 O2- 0.9642 0.1327 0.5495 0.0211508 Uiso 1 O2 O2- 0.7602 0.0221 0.6674 0.0245704 Uiso 1 O3 O2- 0.3779 0.1826 0.4553 0.0316629 Uiso 1 H1 H 0.2447 0.1601 0.4974 0.0512938 Uiso 1 H2 H 0.3937 0.243 0.4896 0.0504073 Uiso 1 _eof #### End of Crystallographic Information File #### #### CIF created by Crystallographica 2 #### data_CalciumSulfateVIDihydrate _audit_creation_method 'Crystallographica 2' _cell_angle_alpha 90 _cell_angle_beta 118.6 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 5.67 _cell_length_b 15.201 _cell_length_c 6.533 _cell_volume 494.372 _cgraph_comments 'A refinement of the crystal structure of gypsum Ca S O4 (H2 O)2 ' _cgraph_title 'Calcium Sulfate(VI) Dihydrate' _chemical_formula_sum 'Ca (S O4) (H2 O)2' _symmetry_space_group_name_H-M 'C 2/c' _symmetry_space_group_name_Hall '-I 2yc' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x+1/2, y+1/2, z+1/2' '-x, -y, -z' '-x+1/2, -y+1/2, -z+1/2' '-x, y, -z+1/2' '-x+1/2, y+1/2, -z' 'x, -y, z+1/2' 'x+1/2, -y+1/2, z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_occupancy Ca1 Ca2+ 0.5 0.0797 0.25 0 Uiso 1 S1 S 0 0.0772 0.75 0 Uiso 1 O1 O2- 0.9607 0.1312 0.5518 0 Uiso 1 O2 O2- 0.7592 0.0227 0.6661 0 Uiso 1 O3 O2- 0.3778 0.182 0.4588 0 Uiso 1 H1 H 0.2477 0.1601 0.4974 0.0519271 Uiso 1 H2 H 0.3936 0.243 0.4896 0.0506606 Uiso 1 _eof #### End of Crystallographic Information File #### #### CIF created by Crystallographica 2 #### data_CalciumSulfateVIDihydrate _audit_creation_method 'Crystallographica 2' _cell_angle_alpha 90 _cell_angle_beta 118.6 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 5.67 _cell_length_b 15.201 _cell_length_c 6.533 _cell_volume 494.372 _cgraph_comments 'A refinement of the crystal structure of gypsum Ca S O4 (H2 O)2 ' _cgraph_title 'Calcium Sulfate(VI) Dihydrate' _chemical_formula_sum 'Ca (S O4) (H2 O)2' _symmetry_space_group_name_H-M 'C 2/c' _symmetry_space_group_name_Hall '-I 2yc' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x+1/2, y+1/2, z+1/2' '-x, -y, -z' '-x+1/2, -y+1/2, -z+1/2' '-x, y, -z+1/2' '-x+1/2, y+1/2, -z' 'x, -y, z+1/2' 'x+1/2, -y+1/2, z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_occupancy Ca1 Ca2+ 0.5 0.0787 0.25 0.0111453 Uiso 1 S1 S 0 0.0784 0.75 0.008359 Uiso 1 O1 O2- 0.9623 0.1314 0.5515 0.0188711 Uiso 1 O2 O2- 0.7586 0.0216 0.6674 0.0178579 Uiso 1 O3 O2- 0.3784 0.1824 0.4597 0.0277367 Uiso 1 _eof #### End of Crystallographic Information File #### #### CIF created by Crystallographica 2 #### data_CalciumSulfateVI _audit_creation_method 'Crystallographica 2' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 7.006 _cell_length_b 6.998 _cell_length_c 6.245 _cell_volume 306.18 _cgraph_comments 'Charge density in anhydrite. Ca S O4. from X-ray and neutron diffraction measurements ' _cgraph_title 'Calcium Sulfate(VI)' _chemical_formula_sum 'Ca (S O4)' _symmetry_space_group_name_H-M 'A m m a' _symmetry_space_group_name_Hall '-A 2a 2a' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x, y+1/2, z+1/2' '-x, -y, -z' '-x, -y+1/2, -z+1/2' '-x+1/2, -y, z' '-x+1/2, -y+1/2, z+1/2' 'x+1/2, y, -z' 'x+1/2, y+1/2, -z+1/2' 'x+1/2, -y, -z' 'x+1/2, -y+1/2, -z+1/2' '-x+1/2, y, z' '-x+1/2, y+1/2, z+1/2' '-x, y, -z' '-x, y+1/2, -z+1/2' 'x, -y, z' 'x, -y+1/2, z+1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_occupancy Ca1 Ca2+ 0.75 0 0.34765 0 Uani 1 S1 S 0.25 0 0.15577 0 Uani 1 O1 O2- 0.25 0.16956 0.01607 0 Uani 1 O2 O2- 0.08202 0 0.29735 0 Uani 1 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Ca1 0.0068 0.0095 0.0068 0 0 0 S1 0.0059 0.0069 0.0047 0 0 0 O1 0.0178 0.0084 0.009 0 0 0.0024 O2 0.0064 0.0173 0.0091 0 0.0015 0 _eof #### End of Crystallographic Information File #### #### CIF created by Crystallographica 2 #### data_CalciumSulfate _audit_creation_method 'Crystallographica 2' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 6.991 _cell_length_b 6.996 _cell_length_c 6.238 _cell_volume 305.095 _cgraph_comments 'The crystal structure of anhydrite (Ca S O4) ' _cgraph_title 'Calcium Sulfate' _chemical_formula_sum 'Ca S O4' _symmetry_space_group_name_H-M 'A m m a' _symmetry_space_group_name_Hall '-A 2a 2a' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x, y+1/2, z+1/2' '-x, -y, -z' '-x, -y+1/2, -z+1/2' '-x+1/2, -y, z' '-x+1/2, -y+1/2, z+1/2' 'x+1/2, y, -z' 'x+1/2, y+1/2, -z+1/2' 'x+1/2, -y, -z' 'x+1/2, -y+1/2, -z+1/2' '-x+1/2, y, z' '-x+1/2, y+1/2, z+1/2' '-x, y, -z' '-x, y+1/2, -z+1/2' 'x, -y, z' 'x, -y+1/2, z+1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_occupancy Ca1 Ca2+ 0.75 0 0.346 0.0088656 Uiso 1 S1 S 0.25 0 0.155 0.0088656 Uiso 1 O1 O2- 0.25 0.171 0.015 0.0113986 Uiso 1 O2 O2- 0.08 0 0.298 0.0139317 Uiso 1 _eof #### End of Crystallographic Information File #### #### CIF created by Crystallographica 2 #### data_CalciumSulfateVI _audit_creation_method 'Crystallographica 2' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 6.992 _cell_length_b 6.999 _cell_length_c 6.24 _cell_volume 305.367 _cgraph_comments 'Anhydrite: a refinement ' _cgraph_title 'Calcium Sulfate(VI)' _chemical_formula_sum 'Ca (S O4)' _symmetry_space_group_name_H-M 'B m m b' _symmetry_space_group_name_Hall '-B 2b 2' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x+1/2, y, z+1/2' '-x, -y, -z' '-x+1/2, -y, -z+1/2' '-x, -y+1/2, z' '-x+1/2, -y+1/2, z+1/2' 'x, y+1/2, -z' 'x+1/2, y+1/2, -z+1/2' 'x, -y, -z' 'x+1/2, -y, -z+1/2' '-x, y, z' '-x+1/2, y, z+1/2' '-x, y+1/2, -z' '-x+1/2, y+1/2, -z+1/2' 'x, -y+1/2, z' 'x+1/2, -y+1/2, z+1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_occupancy Ca1 Ca2+ 0 0.25 0.3478 0 Uiso 1 S1 S 0 0.75 0.1556 0 Uiso 1 O1 O2- 0.17 0.75 0.0157 0 Uiso 1 O2 O2- 0 0.5814 0.2972 0 Uiso 1 _eof #### End of Crystallographic Information File #### |
3楼2010-12-29 17:12:34
4楼2010-12-29 17:12:46
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adamm5楼
2016-11-16 08:23
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