#------------------------------------------------------------------------------ #$Date: 2024-08-07 20:09:39 +0300 (Wed, 07 Aug 2024) $ #$Revision: 294031 $ #$URL: file:///home/coder/svn-repositories/cod/cif/9/01/05/9010558.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_9010558 loop_ _publ_author_name 'Johnsen, O.' 'Grice, J. D.' _publ_section_title ; The crystal chemistry of the eudialyte group Sample: #15 Note: additional sites with low but unreported occupancies excluded Note: y(M3a) adjusted to satisfy symmetry constraints ; _journal_name_full 'The Canadian Mineralogist' _journal_page_first 865 _journal_page_last 891 _journal_volume 37 _journal_year 1999 _chemical_compound_source 'Illimaussaq complex, South Greenland' _chemical_formula_sum ;Ca5.61 Ce0.24 Cl1.162 Fe3.24 H0.84 K0.3 La0.132 Mn0.24 Na14.04 Nb0.2 Nd0.138 O75.54 Si25.83 Sr0.06 Y0.12 Zr2.94 ; _chemical_name_mineral Eudialyte _space_group_IT_number 166 _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 14.242 _cell_length_b 14.242 _cell_length_c 30.004 _cell_volume 5270.499 _database_code_amcsd 0005621 _exptl_crystal_density_diffrn 2.934 _cod_original_sg_symbol_H-M 'R -3 m' _cod_original_formula_sum ;Ca5.61 Fe3.24 Mn.24 Y.12 Ce.24 La.132 Nd.138 Si25.83 Nb.2 Na14.04 Sr.06 K.3 Zr2.94 O75.54 Cl1.162 H.84 ; _cod_database_code 9010558 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 -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 -x,-y,-z 2/3-x,1/3-y,1/3-z 1/3-x,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 CaM1 0.26020 0.26020 0.50000 0.86000 0.01000 Ca 0 FeM1 0.26020 0.26020 0.50000 0.04000 0.01000 Fe 0 MnM1 0.26020 0.26020 0.50000 0.04000 0.01000 Mn 0 YM1 0.26020 0.26020 0.50000 0.02000 0.01000 Y 0 CeM1 0.26020 0.26020 0.50000 0.02000 0.01000 Ce 0 LaM1 0.26020 0.26020 0.50000 0.01000 0.01000 La 0 NdM1 0.26020 0.26020 0.50000 0.01000 0.01000 Nd 0 FeM25_1 0.83333 0.16667 0.16667 0.84000 0.06000 Fe 0 FeM25_2 0.80900 -0.80900 0.17130 0.08000 0.02000 Fe 0 SiM3 0.00000 0.00000 -0.13020 0.26000 0.04000 Si 0 NbM3 0.00000 0.00000 -0.13020 0.02000 0.04000 Nb 0 SiM3a 0.01250 0.00625 0.11470 0.12000 0.04000 Si 0 NbM3a 0.01250 0.00625 0.11470 0.01000 0.04000 Nb 0 Si7 0.00000 0.00000 0.08020 0.29500 0.01000 Si 0 NbSi7 0.00000 0.00000 0.08020 0.02000 0.01000 Nb 0 Na1a 0.22280 -0.22280 0.01330 0.49500 0.04000 Na 0 Na1b 0.24870 -0.24870 -0.00210 0.49500 0.04000 Na 0 NaNa4 0.56400 -0.56400 0.11840 0.82000 0.05000 Na 0 CaNa4 0.56400 -0.56400 0.11840 0.07500 0.05000 Ca 0 SrNa4 0.56400 -0.56400 0.11840 0.01000 0.05000 Sr 0 CeNa4 0.56400 -0.56400 0.11840 0.02000 0.05000 Ce 0 LaNa4 0.56400 -0.56400 0.11840 0.01200 0.05000 La 0 NdNa4 0.56400 -0.56400 0.11840 0.01300 0.05000 Nd 0 KNa4 0.56400 -0.56400 0.11840 0.05000 0.05000 K 0 Na5 0.74380 -0.74380 0.32470 0.53000 0.10000 Na 0 Zr 0.50000 0.50000 0.00000 0.98000 0.01000 Zr 0 Nb 0.50000 0.50000 0.00000 0.02000 0.01000 Nb 0 Si1 0.26320 -0.26320 0.24900 1.00000 0.01000 Si 0 Si3 0.54230 -0.54230 0.24130 1.00000 0.01000 Si 0 Si5 0.94240 0.67280 0.26320 1.00000 0.01000 Si 0 O1 0.27150 -0.27150 0.08900 1.00000 0.02000 O 0 O2 0.44790 -0.44790 0.12250 1.00000 0.02000 O 0 O3 0.42700 -0.42700 0.03460 1.00000 0.03000 O 0 O7 0.23150 0.28460 0.06030 1.00000 0.03000 O 0 O8 0.15340 -0.15340 0.13880 1.00000 0.02000 O 0 O9 -0.39350 -0.60650 0.23840 1.00000 0.05000 O 0 O13 0.43660 0.36540 0.04110 1.00000 0.03000 O 0 O14 0.36690 0.28810 0.12230 1.00000 0.02000 O 0 O15 0.84290 -0.84290 0.05190 1.00000 0.02000 O 0 O19 0.72180 -0.72180 0.16910 0.30000 0.06000 O 0 O20 0.00000 0.00000 0.02780 0.45000 0.02000 O 0 ClX1a 0.00000 0.00000 0.74420 0.29000 0.07000 Cl 0 O-HX1a 0.00000 0.00000 0.74420 0.21000 0.07000 O 0 ClX1b 0.04030 -0.04030 0.77330 0.09700 0.07000 Cl 0 O-HX1b 0.04030 -0.04030 0.77330 0.07000 0.07000 O 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 9581 2023-05-17 12:35:41Z saulius ; 2023-05-23T09:22:32+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_atom_labels 10224 2024-08-07 11:09:31Z saulius ; 2024-08-07T19:40:00+03:00 ;Changed the following '_atom_site_label' values: the first duplicated label 'FeM25' converted to 'FeM25_1' duplicated label 'FeM25' at index 8 converted to 'FeM25_2' ; loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 AMCSD 0005621