#------------------------------------------------------------------------------ #$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $ #$Revision: 293658 $ #$URL: file:///home/coder/svn-repositories/cod/cif/9/00/42/9004259.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided the American Mineralogist Crystal Structure Database, # http://rruff.geo.arizona.edu/AMS/amcsd.php # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_9004259 loop_ _publ_author_name 'Groat, L. A.' 'Hawthorne, F. C.' 'Ercit, T. S.' _publ_section_title ; The role of fluorine in vesuvianite: A crystal-structure study Sample: V33 ; _journal_name_full 'The Canadian Mineralogist' _journal_page_first 1065 _journal_page_last 1075 _journal_volume 30 _journal_year 1992 _chemical_formula_sum 'Al6 Ca10 F1.88 Fe0.88 H2.12 Mg0.8 Mn0.16 O38.12 Si9 Ti0.16' _chemical_name_mineral Vesuvianite _space_group_IT_number 126 _symmetry_space_group_name_Hall '-P 4a 2bc' _symmetry_space_group_name_H-M 'P 4/n n c :2' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 15.538 _cell_length_b 15.538 _cell_length_c 11.786 _cell_volume 2845.487 _database_code_amcsd 0005285 _exptl_crystal_density_diffrn 3.614 _cod_original_cell_volume 2845.488 _cod_original_sg_symbol_H-M 'P 4/n n c' _cod_original_formula_sum 'Si9 Ca10 (Al6 Mg.8 Fe.88 Ti.16 Mn.16) O38.12 (F1.88 H2.12)' _cod_database_code 9004259 loop_ _space_group_symop_operation_xyz x,y,z -y,-x,1/2+z y,x,1/2-z 1/2+y,-x,-z 1/2-y,x,z 1/2+x,-y,1/2+z 1/2-x,y,1/2-z 1/2+x,1/2+y,-z 1/2-x,1/2-y,z 1/2+y,1/2+x,1/2+z 1/2-y,1/2-x,1/2-z -y,1/2+x,-z y,1/2-x,z -x,1/2+y,1/2+z x,1/2-y,1/2-z -x,-y,-z 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 SiZ1 0.00680 0.00680 0.00600 0.00000 0.00000 0.00000 SiZ2 0.00550 0.00600 0.00660 0.00040 -0.00040 0.00050 SiZ3 0.00990 0.00510 0.00620 -0.00030 0.00010 0.00010 CaX1 0.01700 0.00770 0.00650 0.00000 0.00000 0.00000 CaX2 0.00630 0.00900 0.00720 0.00090 -0.00050 0.00010 CaX3 0.00930 0.00840 0.01700 0.00130 -0.00350 -0.00200 CaX4 0.01110 0.01110 0.01710 0.00000 0.00000 0.00000 AlY2 0.00570 0.00640 0.00900 0.00080 -0.00010 0.00070 MgY2 0.00570 0.00640 0.00900 0.00080 -0.00010 0.00070 FeY2 0.00570 0.00640 0.00900 0.00080 -0.00010 0.00070 TiY2 0.00570 0.00640 0.00900 0.00080 -0.00010 0.00070 MnY2 0.00570 0.00640 0.00900 0.00080 -0.00010 0.00070 AlY3 0.00770 0.00720 0.00760 -0.00060 0.00080 -0.00010 MgY3 0.00770 0.00720 0.00760 -0.00060 0.00080 -0.00010 FeY3 0.00770 0.00720 0.00760 -0.00060 0.00080 -0.00010 TiY3 0.00770 0.00720 0.00760 -0.00060 0.00080 -0.00010 MnY3 0.00770 0.00720 0.00760 -0.00060 0.00080 -0.00010 O1 0.01290 0.00750 0.00940 0.00080 0.00070 0.00210 O2 0.00960 0.00880 0.01090 -0.00180 -0.00390 -0.00030 O3 0.00970 0.00590 0.00680 0.00070 0.00130 0.00000 O4 0.00750 0.00680 0.00850 0.00030 0.00080 0.00170 O5 0.00860 0.01230 0.00910 0.00390 0.00190 -0.00150 O6 0.02020 0.01030 0.01100 0.00320 0.00300 0.00300 O7 0.00700 0.01520 0.01140 0.00190 0.00130 0.00230 O8 0.00670 0.00790 0.01050 0.00010 0.00220 0.00130 O9 0.01200 0.01200 0.00830 -0.00380 -0.00040 0.00040 O-H 0.00580 0.00850 0.00380 -0.00130 -0.00110 -0.00040 F 0.00580 0.00850 0.00380 -0.00130 -0.00110 -0.00040 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv _atom_site_type_symbol _atom_site_attached_hydrogens SiZ1 0.75000 0.25000 0.00000 1.00000 ? Si 0 SiZ2 -0.18097 0.04035 0.87121 1.00000 ? Si 0 SiZ3 -0.08293 -0.15062 0.36465 1.00000 ? Si 0 CaX1 0.75000 0.25000 0.25000 1.00000 ? Ca 0 CaX2 -0.18908 0.04425 0.37937 1.00000 ? Ca 0 CaX3 -0.10062 -0.17962 0.88753 1.00000 ? Ca 0 CaX4 0.75000 0.75000 0.14147 1.00000 ? Ca 0 AlY1A 0.75000 0.75000 0.07470 0.75000 0.00520 Al 0 MgY1A 0.75000 0.75000 0.07470 0.10000 0.00520 Mg 0 FeY1A 0.75000 0.75000 0.07470 0.11000 0.00520 Fe 0 TiY1A 0.75000 0.75000 0.07470 0.02000 0.00520 Ti 0 MnY1A 0.75000 0.75000 0.07470 0.02000 0.00520 Mn 0 AlY1B 0.75000 0.75000 0.04360 0.75000 0.00520 Al 0 MgY1B 0.75000 0.75000 0.04360 0.10000 0.00520 Mg 0 FeY1B 0.75000 0.75000 0.04360 0.11000 0.00520 Fe 0 TiY1B 0.75000 0.75000 0.04360 0.02000 0.00520 Ti 0 MnY1B 0.75000 0.75000 0.04360 0.02000 0.00520 Mn 0 AlY2 0.00000 0.00000 0.00000 0.75000 ? Al 0 MgY2 0.00000 0.00000 0.00000 0.10000 ? Mg 0 FeY2 0.00000 0.00000 0.00000 0.11000 ? Fe 0 TiY2 0.00000 0.00000 0.00000 0.02000 ? Ti 0 MnY2 0.00000 0.00000 0.00000 0.02000 ? Mn 0 AlY3 -0.11239 0.12085 0.12675 0.75000 ? Al 0 MgY3 -0.11239 0.12085 0.12675 0.10000 ? Mg 0 FeY3 -0.11239 0.12085 0.12675 0.11000 ? Fe 0 TiY3 -0.11239 0.12085 0.12675 0.02000 ? Ti 0 MnY3 -0.11239 0.12085 0.12675 0.02000 ? Mn 0 O1 -0.21981 0.17311 0.08541 1.00000 ? O 0 O2 -0.11679 0.15997 0.27914 1.00000 ? O 0 O3 -0.04840 0.22178 0.07583 1.00000 ? O 0 O4 -0.06142 0.10631 0.47040 1.00000 ? O 0 O5 -0.17025 0.01516 0.17909 1.00000 ? O 0 O6 0.88171 -0.27182 0.05783 1.00000 ? O 0 O7 0.05618 0.17355 0.32117 1.00000 ? O 0 O8 -0.06060 -0.09045 0.06637 1.00000 ? O 0 O9 -0.14457 -0.14457 0.25000 1.00000 ? O 0 O10A 0.75000 0.75000 0.85520 1.00000 0.01520 O 0 O10B 0.75000 0.75000 0.87640 1.00000 0.01520 O 0 O-H -0.00398 0.06138 0.13612 0.53000 ? O 1 F -0.00398 0.06138 0.13612 0.47000 ? F 0 loop_ _cod_changelog_entry_id _cod_changelog_entry_author _cod_changelog_entry_date _cod_changelog_entry_text 1 ;cod-tools version 3.8.0 Id: cif_guess_AMCSD_atom_types 9574 2023-05-10 09:00:05Z saulius ; 2023-05-10T18:48:48+03:00 ;Derived atom types and hydrogen counts from atom names that follow the AMCSD naming convention (Wat == water, O-H == hydroxyl). ; 2 ;cod-tools version 3.10.1 Id: cif_fix_AMCSD_aniso_labels 10200 2024-08-01 14:09:44Z saulius ; 2024-08-02T12:20:32+03:00 ;Changed the following '_atom_site_aniso_label' values: 'OH' -> 'O-H' ; loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 AMCSD 0005285