#------------------------------------------------------------------------------ #$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $ #$Revision: 283658 $ #$URL: file:///home/coder/svn-repositories/cod/cif/9/01/45/9014570.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_9014570 loop_ _publ_author_name 'Rozhdestvenskaya, I. V.' 'Bronzova, Y. M.' 'Frank-Kamenetskaya O V' 'Zolotarev, A. A.' 'Kuznetsova, L. G.' 'Bannova, I. I.' _publ_section_title ; Refinement of the crystal structure of calcium-lithium-aluminum tourmaline from the pegmatite vein in the Sangilen Upland (Tuva Republic) ; _journal_name_full 'Crystallography Reports' _journal_page_first 223 _journal_page_last 227 _journal_paper_doi 10.1134/S1063774508020090 _journal_volume 53 _journal_year 2008 _chemical_compound_source 'Sangilen Upland, Tuva Republic' _chemical_formula_sum 'Al7.08 B3 Ca0.62 F0.84 Fe0.66 H2.43 Li0.99 Mg0.24 Na0.32 O30.15 Si6 Ti0.03' _chemical_name_mineral Fluor-liddicoatite _space_group_IT_number 160 _symmetry_space_group_name_Hall 'R 3 -2"' _symmetry_space_group_name_H-M 'R 3 m :H' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_formula_units_Z 3 _cell_length_a 15.894 _cell_length_b 15.894 _cell_length_c 7.115 _cell_volume 1556.582 _database_code_amcsd 0012397 _exptl_crystal_density_diffrn 3.123 _cod_original_sg_symbol_H-M 'R 3 m' _cod_original_formula_sum 'Ca.62 Na.32 Al7.08 Li.99 Fe.66 Mg.24 Ti.03 Si6 B3 F.84 O30.15 H2.43' _cod_database_code 9014570 loop_ _space_group_symop_operation_xyz x,y,z 2/3+x,1/3+y,1/3+z 1/3+x,2/3+y,2/3+z x,x-y,z 2/3+x,1/3+x-y,1/3+z 1/3+x,2/3+x-y,2/3+z -y,-x,z 2/3-y,1/3-x,1/3+z 1/3-y,2/3-x,2/3+z -x+y,y,z 2/3-x+y,1/3+y,1/3+z 1/3-x+y,2/3+y,2/3+z -y,x-y,z 2/3-y,1/3+x-y,1/3+z 1/3-y,2/3+x-y,2/3+z -x+y,-x,z 2/3-x+y,1/3-x,1/3+z 1/3-x+y,2/3-x,2/3+z 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 CaX 0.00000 0.00000 0.22890 0.62000 0.01300 Ca 0 NaX 0.00000 0.00000 0.22890 0.32000 0.01300 Na 0 AlY 0.12379 0.06190 0.63190 0.36000 0.00440 Al 0 LiY 0.12379 0.06190 0.63190 0.33000 0.00440 Li 0 FeY 0.12379 0.06190 0.63190 0.22000 0.00440 Fe 0 MgY 0.12379 0.06190 0.63190 0.08000 0.00440 Mg 0 TiY 0.12379 0.06190 0.63190 0.01000 0.00440 Ti 0 AlZ 0.29735 0.26050 0.61130 1.00000 0.00520 Al 0 SiT 0.19223 0.19026 0.00000 1.00000 0.00440 Si 0 B 0.10940 0.21880 0.45330 1.00000 0.00580 B 0 FO1 0.00000 0.00000 0.78610 0.84000 0.03300 F 0 O-H11 0.03290 0.01650 0.79700 0.05000 0.01000 O 1 O2 0.06000 0.12000 0.47840 1.00000 0.01510 O 0 O3 0.27020 0.13510 0.50970 1.00000 0.00840 O 0 O4 0.09210 0.18420 0.07270 1.00000 0.00870 O 0 O5 0.18400 0.09200 0.09470 1.00000 0.00870 O 0 O6 0.19680 0.18680 0.77540 1.00000 0.00670 O 0 O7 0.28590 0.28570 0.08130 1.00000 0.00600 O 0 O8 0.20970 0.27020 0.44080 1.00000 0.00690 O 0 H 0.25200 0.12600 0.41500 0.76000 0.04000 H 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 ; 2023-05-10T18:55:17+03:00 ;Derived atom types and hydrogen counts from atom names that follow the AMCSD naming convention (Wat == water, O-H == hydroxyl). ; loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 AMCSD 0012397