#------------------------------------------------------------------------------ #$Date: 2009-11-18 16:56:34 +0200 (Wed, 18 Nov 2009) $ #$Revision: 858 $ #$URL: file:///home/coder/svn-repositories/cod/cif/9/9009552.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_9009552 _space_group_IT_number 166 _symmetry_space_group_name_Hall '-P 3* 2' _symmetry_space_group_name_H-M 'R -3 m :R' _[local]_cod_cif_authors_sg_H-M 'R -3 m' loop_ _publ_author_name 'Sokolova E V' 'Yamnova N A' 'Egorov-Tismenko Yu K' 'Khomyakov A P' _publ_section_title ; The crystal structure of a new phosphate of Na,Ca and Ba: (Na5Ca)Ca6Ba(PO4)6F3 ; _journal_name_full 'Doklady Akademii Nauk SSSR' _journal_page_first 78 _journal_page_last 83 _journal_volume 274 _journal_year 1984 _chemical_formula_sum 'Ba Ca7 F3 Na5 O24 P6' _[local]_cod_chemical_formula_sum_orig 'Na5 Ca7 Ba P6 O24 F3' _chemical_name_mineral Arctite _cell_angle_alpha 28.58 _cell_angle_beta 28.58 _cell_angle_gamma 28.58 _cell_length_a 14.366 _cell_length_b 14.366 _cell_length_c 14.366 _cell_volume 599.786 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-z,-y -z,-x,-y y,x,z y,z,x -z,-y,-x -x,-y,-z x,z,y z,x,y -y,-x,-z -y,-z,-x z,y,x loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na1 0.31300 0.31300 0.78280 0.83333 Ca1 0.31300 0.31300 0.78280 0.16667 Ca 0.44308 0.44308 0.92830 1.00000 Ba 0.00000 0.00000 0.00000 1.00000 P1 0.67541 0.67541 0.67541 1.00000 P2 0.20725 0.20725 0.20725 1.00000 P3 0.08372 0.08372 0.08372 1.00000 O1 0.12070 0.12070 0.12070 1.00000 O2 0.19000 0.19000 0.83450 1.00000 O3 0.19380 0.19380 0.54450 1.00000 O4 0.24500 0.24500 0.24500 1.00000 O5 0.36210 0.36210 0.36210 1.00000 O6 0.31460 0.31460 0.95990 1.00000 F1 0.50000 0.50000 0.50000 1.00000 F2 0.42926 0.42926 0.42926 1.00000 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 Na1 0.00974 0.00974 0.01303 -0.00507 -0.00454 -0.00454 Ca1 0.00974 0.00974 0.01303 -0.00507 -0.00454 -0.00454 Ca 0.01000 0.01000 0.00873 -0.00393 -0.00417 -0.00417 Ba 0.00886 0.00886 0.00886 -0.00404 -0.00404 -0.00404 P1 0.00924 0.00924 0.00924 -0.00430 -0.00430 -0.00430 P2 0.00722 0.00722 0.00722 -0.00316 -0.00316 -0.00316 P3 0.00722 0.00722 0.00722 -0.00329 -0.00329 -0.00329 O1 0.02152 0.02152 0.02152 -0.01011 -0.01011 -0.01011 O2 0.01279 0.01279 0.00393 -0.00709 -0.00226 -0.00226 O3 0.01367 0.01367 0.00961 -0.00886 -0.00417 -0.00417 O4 0.02913 0.02913 0.02913 -0.01393 -0.01393 -0.01393 O5 0.01772 0.01772 0.01772 -0.00847 -0.00847 -0.00847 O6 0.01810 0.01810 0.00568 -0.00759 -0.00380 -0.00380 F1 0.00886 0.00886 0.00886 -0.00404 -0.00404 -0.00404 F2 0.01608 0.01621 0.01608 -0.00759 -0.00759 -0.00759