#------------------------------------------------------------------------------ #$Date: 2023-05-28 16:36:49 +0300 (Sun, 28 May 2023) $ #$Revision: 284046 $ #$URL: file:///home/coder/svn-repositories/cod/cif/9/01/05/9010544.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_9010544 loop_ _publ_author_name 'Johnsen, O.' 'Grice, J. D.' _publ_section_title ; The crystal chemistry of the eudialyte group Sample: #1 Note: additional sites with low but unreported occupancies excluded ; _journal_name_full 'The Canadian Mineralogist' _journal_page_first 865 _journal_page_last 891 _journal_volume 37 _journal_year 1999 _chemical_compound_source 'Mont Saint-Hilaire, Rouville County, Quebec, Canada' _chemical_formula_sum ;Ca5.58 Ce0.234 Cl0.684 Fe1.77 H1.356 K0.3 La0.096 Mn1.38 Na14.19 Nb0.318 O76.256 Si25.68 Sr0.12 Zr3 ; _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 14.2646 _cell_length_b 14.2646 _cell_length_c 30.186 _cell_volume 5319.311 _database_code_amcsd 0005607 _exptl_crystal_density_diffrn 2.869 _cod_original_sg_symbol_H-M 'R -3 m' _cod_original_formula_sum ;Na14.19 Ca5.58 Sr.12 K.3 Ce.234 La.096 Mn1.38 Fe1.77 Si25.68 Nb.318 Zr3 O76.256 Cl.684 H1.356 ; _cod_database_code 9010544 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 Na1a 0.22110 -0.22110 0.01420 0.49500 0.04000 Na 0 Na1b 0.24680 -0.24680 -0.00020 0.49500 0.04000 Na 0 Na4 0.56070 0.43930 0.11810 0.87500 0.05000 Na 0 CaNa4 0.56070 0.43930 0.11810 0.04000 0.05000 Ca 0 SrNa4 0.56070 0.43930 0.11810 0.02000 0.05000 Sr 0 KNa4 0.56070 0.43930 0.11810 0.05000 0.05000 K 0 CeNa4 0.56070 0.43930 0.11810 0.00900 0.05000 Ce 0 LaNa4 0.56070 0.43930 0.11810 0.00600 0.05000 La 0 Na5 -0.07660 0.07660 0.01080 0.50000 0.10000 Na 0 CaM1 0.00000 0.73980 0.50000 0.89000 0.01000 Ca 0 MnM1 0.00000 0.73980 0.50000 0.07000 0.01000 Mn 0 CeM1 0.00000 0.73980 0.50000 0.03000 0.01000 Ce 0 LaM1 0.00000 0.73980 0.50000 0.01000 0.01000 La 0 FeM24 0.00000 0.50000 0.50000 0.59000 0.06000 Fe 0 MnM24 0.00000 0.50000 0.50000 0.04000 0.06000 Mn 0 MnM25 -0.05010 0.47490 0.49730 0.14000 0.02000 Mn 0 SiM3 0.00000 0.00000 0.12720 0.42000 0.04000 Si 0 NbM3 0.00000 0.00000 0.12720 0.08000 0.04000 Nb 0 SiM3a 0.02220 0.01110 0.11150 0.07000 0.04000 Si 0 NbM3a 0.02220 0.01110 0.11150 0.01300 0.04000 Nb 0 Si7 0.00000 0.00000 0.07890 0.21000 0.01000 Si 0 NbSi7 0.00000 0.00000 0.07890 0.04000 0.01000 Nb 0 Zr 0.50000 0.50000 0.00000 1.00000 0.01000 Zr 0 Si1 0.40360 -0.40360 0.08450 1.00000 0.01000 Si 0 Si3 0.12490 -0.12490 0.09120 1.00000 0.01000 Si 0 Si5 0.33970 0.27610 0.06980 1.00000 0.01000 Si 0 O1 0.27150 -0.27150 0.08870 1.00000 0.02000 O 0 O2 0.44740 -0.44740 0.12280 1.00000 0.02000 O 0 O3 0.42780 -0.42780 0.03520 1.00000 0.03000 O 0 O7 0.23300 0.28770 0.05960 1.00000 0.03000 O 0 O8 0.15300 -0.15300 0.13810 1.00000 0.02000 O 0 O9 0.06010 -0.06010 0.09340 1.00000 0.05000 O 0 O13 0.43690 0.36450 0.04050 1.00000 0.03000 O 0 O14 0.36670 0.28860 0.12180 1.00000 0.02000 O 0 O15 0.84340 -0.84340 0.05180 1.00000 0.02000 O 0 O19 0.06180 -0.06180 0.83910 0.25000 0.06000 O 0 O19a -0.11830 0.44090 0.49650 0.09000 0.06000 O 0 O20 0.00000 0.00000 0.02690 0.43000 0.02000 O 0 ClX1a 0.00000 0.00000 0.74100 0.06000 0.07000 Cl 0 O-HX1a 0.00000 0.00000 0.74100 0.10000 0.07000 O 0 ClX1b 0.02060 -0.02060 0.70030 0.01800 0.07000 Cl 0 O-HX1b 0.02060 -0.02060 0.70030 0.04200 0.07000 O 0 ClX1c 0.05090 -0.05090 0.80680 0.01800 0.07000 Cl 0 O-HX1c 0.05090 -0.05090 0.80680 0.04200 0.07000 O 0 ClX1d 0.00000 0.00000 0.78900 0.06000 0.07000 Cl 0 O-HX1d 0.00000 0.00000 0.78900 0.10000 0.07000 O 0 ClX1e 0.00000 0.00000 0.68770 0.06000 0.07000 Cl 0 O-HX1e 0.00000 0.00000 0.68770 0.10000 0.07000 O 0 ClX1f 0.03980 -0.03980 0.77800 0.01800 0.07000 Cl 0 O-HX1f 0.03980 -0.03980 0.77800 0.04200 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 ; 2023-05-23T09:22:33+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 0005607