#------------------------------------------------------------------------------ #$Date: 2017-02-10 15:10:13 +0200 (Fri, 10 Feb 2017) $ #$Revision: 191974 $ #$URL: file:///home/coder/svn-repositories/cod/cif/8/10/16/8101632.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_8101632 loop_ _publ_author_name 'Baitinger, M.' 'Grin, Yu.' 'von Schnering, H. G.' 'Kniep, R.' _publ_section_title ; Crystal structure of tetrarubidium tetrahedro-tetrastannide, Rb~4~Sn~4~ and of tetracaesium tetrahedro-tetrastannide, Cs~4~Sn~4~ ; _journal_issue 4 _journal_name_full 'Zeitschrift f\"ur Kristallographie - New Crystal Structures' _journal_page_first 457 _journal_page_last 458 _journal_volume 214 _journal_year 1999 _chemical_formula_structural 'Cs4 Sn4' _chemical_formula_sum 'Cs16 Sn16' _chemical_formula_weight 8051.2 _chemical_name_common 'Caesium stannide' _space_group_IT_number 142 _symmetry_cell_setting tetragonal _symmetry_space_group_name_Hall '-I 4bd 2c' _symmetry_space_group_name_H-M 'I 41/a c d :2' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 12.122(1) _cell_length_b 12.122(1) _cell_length_c 19.820(2) _cell_measurement_temperature 295 _cell_volume 2912.4(8) _diffrn_ambient_environment air _diffrn_ambient_temperature 295 _exptl_crystal_density_diffrn 4.5890(1) _refine_ls_R_factor_obs 0.0671 _refine_ls_wR_factor_obs 0.0671 _cod_depositor_comments ; Changing the _atom_site_occupancy data item value from '.' to '1' for all fully occupied atom sites. Antanas Vaitkus, 2017-02-10 ; _cod_original_sg_symbol_H-M 'I 41/a c d' _cod_database_code 8101632 loop_ _symmetry_equiv_pos_as_xyz x,y,z 3/4-y,1/4+x,3/4+z 1/2-x,-y,1/2+z 3/4+y,3/4-x,1/4+z -x,y,1/2+z 1/4+y,1/4+x,1/4+z 1/2+x,-y,z 1/4-y,3/4-x,3/4+z -x,-y,-z -3/4+y,-1/4-x,-3/4-z -1/2+x,y,-1/2-z -3/4-y,-3/4+x,-1/4-z x,-y,-1/2-z -1/4-y,-1/4-x,-1/4-z -1/2-x,y,-z -1/4+y,-3/4+x,-3/4-z 1/2+x,1/2+y,1/2+z 5/4-y,3/4+x,5/4+z 1-x,1/2-y,1+z 5/4+y,5/4-x,3/4+z 1/2-x,1/2+y,1+z 3/4+y,3/4+x,3/4+z 1+x,1/2-y,1/2+z 3/4-y,5/4-x,5/4+z 1/2-x,1/2-y,1/2-z -1/4+y,1/4-x,-1/4-z x,1/2+y,-z -1/4-y,-1/4+x,1/4-z 1/2+x,1/2-y,-z 1/4-y,1/4-x,1/4-z -x,1/2+y,1/2-z 1/4+y,-1/4+x,-1/4-z 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 Cs1 0.0310(10) 0.0351(10) 0.0360(10) 0 0 -0.0080(9) Cs2 0.0364(7) 0.0364(7) 0.0378(10) 0.0018(9) -0.0015(6) 0.0015(6) Sn 0.0288(7) 0.0291(7) 0.0273(7) -0.0004(6) -0.0045(6) 0.0085(6) loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_thermal_displace_type _atom_site_U_iso_or_equiv _atom_site_symmetry_multiplicity _atom_site_Wyckoff_symbol _atom_site_type_symbol _atom_site_occupancy Cs1 0.8557(2) 0 0.25 Uani 0.0341(6) 16 e Cs 1 Cs2 0.3816(1) 0.6316(1) 0.125 Uani 0.0369(5) 16 f Cs 1 Sn 0.0620(1) 0.1458(1) 0.92740(7) Uani 0.0284(4) 32 g Sn 1