#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/01/18/2011854.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_2011854 loop_ _publ_author_name 'Smith, Mark D.' 'zur Loye, Hans-Conrad' _publ_section_title ; Sr~3~ZnPtO~6~ and Sr~3~CdPtO~6~ ; _journal_name_full 'Acta Crystallographica, Section C' _journal_page_first 337 _journal_page_last 338 _journal_volume 57 _journal_year 2001 _chemical_formula_moiety 'Sr3 Cd Pt O6' _chemical_formula_sum 'Cd O6 Pt Sr3' _chemical_formula_weight 666.35 _space_group_IT_number 167 _symmetry_cell_setting trigonal _symmetry_space_group_name_Hall '-R 3 2"c' _symmetry_space_group_name_H-M 'R -3 c :H' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_formula_units_Z 6 _cell_length_a 9.6413(4) _cell_length_b 9.6413(4) _cell_length_c 11.5935(7) _cell_measurement_temperature 293(2) _cell_volume 933.29(8) _diffrn_ambient_temperature 293(2) _exptl_crystal_density_diffrn 7.114 _[local]_cod_cif_authors_sg_H-M 'R -3 c' _[local]_cod_chemical_formula_sum_orig 'Sr3 Cd Pt O6' _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius ; _cod_database_code 2011854 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' 'y, x, -z+1/2' 'x-y, -y, -z+1/2' '-x, -x+y, -z+1/2' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' 'y+2/3, x+1/3, -z+5/6' 'x-y+2/3, -y+1/3, -z+5/6' '-x+2/3, -x+y+1/3, -z+5/6' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' 'y+1/3, x+2/3, -z+7/6' 'x-y+1/3, -y+2/3, -z+7/6' '-x+1/3, -x+y+2/3, -z+7/6' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' '-y, -x, z-1/2' '-x+y, y, z-1/2' 'x, x-y, z-1/2' '-x+2/3, -y+1/3, -z+1/3' 'y+2/3, -x+y+1/3, -z+1/3' 'x-y+2/3, x+1/3, -z+1/3' '-y+2/3, -x+1/3, z-1/6' '-x+y+2/3, y+1/3, z-1/6' 'x+2/3, x-y+1/3, z-1/6' '-x+1/3, -y+2/3, -z+2/3' 'y+1/3, -x+y+2/3, -z+2/3' 'x-y+1/3, x+2/3, -z+2/3' '-y+1/3, -x+2/3, z+1/6' '-x+y+1/3, y+2/3, z+1/6' 'x+1/3, x-y+2/3, z+1/6' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol Sr .36366(6) 0 0.25 .00457(14) Uani d S 1 . . Sr Cd 0 0 0.25 .00566(17) Uani d S 1 . . Cd Pt 0 0 0 .00178(12) Uani d S 1 . . Pt O -.0230(4) .1559(4) 0.1062(3) .0067(6) Uani d . 1 . . O 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 Sr .0044(2) .0042(2) .0050(3) .00208(12) -.00029(9) -.00057(17) Cd .0069(2) .0069(2) .0032(4) .00344(11) 0 0 Pt .00179(13) .00179(13) .00177(19) .00089(7) 0 0 O .0083(15) .0069(14) .0064(14) .0050(13) .0005(10) -.0015(11) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Sr O 3 2.529(4) y Sr O 4 2.529(4) ? Sr O 34_545 2.622(4) ? Sr O 27 2.622(4) y Sr O 8 2.635(4) y Sr O 18_544 2.635(4) ? Sr O 25 2.739(4) y Sr O 35_545 2.739(4) ? Sr Pt 7 3.2261(3) ? Sr Pt 16_544 3.2261(3) ? Sr Cd . 3.5061(6) ? Sr Sr 32 3.6342(2) ? Cd O 2 2.328(4) ? Cd O 6 2.328(4) ? Cd O 4 2.328(4) ? Cd O 5 2.328(4) ? Cd O . 2.328(4) y Cd O 3 2.328(4) ? Cd Pt . 2.89837(18) y Cd Pt 4 2.89837(18) ? Cd Sr 3 3.5061(6) ? Cd Sr 2 3.5061(6) ? Cd Sr 33_445 3.6342(2) ? Pt O . 2.039(4) y Pt O 21 2.039(4) ? Pt O 3 2.039(4) ? Pt O 2 2.039(4) ? Pt O 20 2.039(4) ? Pt O 19 2.039(4) ? Pt Cd 19 2.89837(18) ? Pt Sr 15_554 3.2260(3) ? Pt Sr 27_445 3.2260(3) ? Pt Sr 13_444 3.2261(3) ? Pt Sr 25 3.2261(3) ? O Sr 2 2.529(4) ? O Sr 26_455 2.622(4) ? O Sr 15_554 2.635(4) ? O Sr 25 2.739(4) ?