#------------------------------------------------------------------------------ #$Date: 2023-05-28 16:36:49 +0300 (Sun, 28 May 2023) $ #$Revision: 284046 $ #$URL: file:///home/coder/svn-repositories/cod/cif/9/01/05/9010551.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_9010551 loop_ _publ_author_name 'Johnsen, O.' 'Grice, J. D.' _publ_section_title ;The crystal chemistry of the eudialyte group Locality: Kipawa alkaline complex, Villedieu township, Temiscaminque County, Quebec, Canada Sample: #8 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 'Kipawa alkaline complex, Villedieu township, Temiscaminque County, Quebec, Canada' _chemical_formula_sum ;Ca6.42 Ce0.24 Cl0.96 Dy0.06 Er0.06 F0.534 Fe1.56 Gd0.06 H0.51 K0.42 La0.06 Mg0.096 Mn0.54 Na12.324 Nb0.16 Nd0.06 O75.13 Si25.62 Sr0.06 Ti0.22 Y0.78 Yb0.06 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 14.225 _cell_length_b 14.225 _cell_length_c 30.302 _cell_volume 5310.146 _database_code_amcsd 0005614 _exptl_crystal_density_diffrn 2.914 _cod_original_sg_symbol_H-M 'R -3 m' _cod_original_formula_sum ;Ca6.42 Y.78 Ce.24 La.06 Nd.06 Gd.06 Dy.06 Er.06 Yb.06 Sr.06 Fe1.56 Mn.54 Mg.096 Si25.62 Ti.22 Nb.16 Na12.324 K.42 Zr3 O75.13 Cl.96 F.534 H.51 ; _cod_database_code 9010551 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 0.00000 0.73840 0.50000 0.79000 0.01000 Ca 0 YM1 0.00000 0.73840 0.50000 0.13000 0.01000 Y 0 CeM1 0.00000 0.73840 0.50000 0.02000 0.01000 Ce 0 LaM1 0.00000 0.73840 0.50000 0.01000 0.01000 La 0 NdM1 0.00000 0.73840 0.50000 0.01000 0.01000 Nd 0 GdM1 0.00000 0.73840 0.50000 0.01000 0.01000 Gd 0 DyM1 0.00000 0.73840 0.50000 0.01000 0.01000 Dy 0 ErM1 0.00000 0.73840 0.50000 0.01000 0.01000 Er 0 YbM1 0.00000 0.73840 0.50000 0.01000 0.01000 Yb 0 SrM1 0.00000 0.73840 0.50000 0.01000 0.01000 Sr 0 FeM24 0.00000 0.50000 0.50000 0.44000 0.06400 Fe 0 MnM24 0.00000 0.50000 0.50000 0.18000 0.06400 Mn 0 FeM25 -0.06070 0.46970 0.49790 0.04000 0.02000 Fe 0 MgM25 -0.06070 0.46970 0.49790 0.01600 0.02000 Mg 0 SiM3 0.00000 0.00000 0.12010 0.61000 0.03900 Si 0 TiM3 0.00000 0.00000 0.12010 0.08000 0.03900 Ti 0 NbM3 0.00000 0.00000 0.12010 0.06000 0.03900 Nb 0 Si7 0.00000 0.00000 0.07820 0.20000 0.01300 Si 0 TiSi7 0.00000 0.00000 0.07820 0.03000 0.01300 Ti 0 NbSi7 0.00000 0.00000 0.07820 0.02000 0.01300 Nb 0 Na1a 0.22600 -0.22600 0.01100 0.48700 0.04400 Na 0 Na1b 0.25310 -0.25310 -0.00450 0.48700 0.04400 Na 0 Na4 0.56450 -0.56450 0.11770 0.63000 0.05300 Na 0 CaNa4 0.56450 -0.56450 0.11770 0.28000 0.05300 Ca 0 KNa4 0.56450 -0.56450 0.11770 0.07000 0.05300 K 0 CeNa4 0.56450 -0.56450 0.11770 0.02000 0.05300 Ce 0 Na5 -0.07320 0.07320 0.01170 0.45000 0.10700 Na 0 Zr 0.50000 0.50000 0.00000 1.00000 0.01100 Zr 0 Si1 0.40350 -0.40350 0.08470 1.00000 0.01100 Si 0 Si3 0.12520 -0.12520 0.09090 1.00000 0.01400 Si 0 Si5 0.34100 0.27780 0.06980 1.00000 0.01200 Si 0 O1 0.27170 -0.27170 0.08840 1.00000 0.02200 O 0 O2 0.44590 -0.44590 0.12390 1.00000 0.02400 O 0 O3 0.42900 -0.42900 0.03630 1.00000 0.02700 O 0 O7 0.23190 0.28570 0.06020 1.00000 0.02700 O 0 O8 0.15310 -0.15310 0.13800 1.00000 0.02100 O 0 O9 0.06020 -0.06020 0.09350 1.00000 0.05500 O 0 O13 0.43640 0.36310 0.03930 1.00000 0.02800 O 0 O14 0.37080 0.29650 0.12100 1.00000 0.02300 O 0 O15 0.84350 -0.84350 0.05420 1.00000 0.02100 O 0 O19 0.05830 -0.05830 0.83760 0.34000 0.06100 O 0 O20 0.00000 0.00000 0.02650 0.29000 0.02400 O 0 ClX1a 0.00000 0.00000 0.73730 0.09600 0.06900 Cl 0 FX1a 0.00000 0.00000 0.73730 0.05300 0.06900 F 0 O-HX1a 0.00000 0.00000 0.73730 0.05100 0.06900 O 0 ClX1b 0.04880 -0.04880 0.74520 0.03200 0.03000 Cl 0 FX1b 0.04880 -0.04880 0.74520 0.01800 0.03000 F 0 O-HX1b 0.04880 -0.04880 0.74520 0.01700 0.03000 O 0 ClX1c 0.05000 -0.05000 0.79370 0.03200 0.03000 Cl 0 FX1c 0.05000 -0.05000 0.79370 0.01800 0.03000 F 0 O-HX1c 0.05000 -0.05000 0.79370 0.01700 0.03000 O 0 ClX1d 0.00000 0.00000 0.80030 0.09600 0.03000 Cl 0 FX1d 0.00000 0.00000 0.80030 0.05300 0.03000 F 0 O-HX1d 0.00000 0.00000 0.80030 0.05100 0.03000 O 0 ClX1e 0.00000 0.00000 0.69080 0.09600 0.03000 Cl 0 FX1e 0.00000 0.00000 0.69080 0.05300 0.03000 F 0 O-HX1e 0.00000 0.00000 0.69080 0.05100 0.03000 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 ; 2023-05-23T09:23:00+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 0005614