#------------------------------------------------------------------------------ #$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $ #$Revision: 176429 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/52/96/1529672.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_1529672 loop_ _publ_author_name 'Bokii, G.B.' 'Pal'chik, N.A.' 'Antipin, M.Yu.' _publ_section_title ; More precise determination of syngenite crystal structure ; _journal_name_full ; Trudy Instituta Geologii I Geofiziki, Akademiya Nauk SSSR, Sibirskoe Otdelenie ; _journal_page_first 3 _journal_page_last 7 _journal_volume 385 _journal_year 1978 _chemical_formula_sum 'Ca H2 K2 O9 S2' _chemical_name_systematic 'K2 Ca (S O4)2 (H2 O)' _space_group_IT_number 11 _symmetry_space_group_name_Hall '-P 2yb' _symmetry_space_group_name_H-M 'P 1 21/m 1' _cell_angle_alpha 90 _cell_angle_beta 104.153 _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 6.225 _cell_length_b 7.127 _cell_length_c 9.727 _cell_volume 418.445 _citation_journal_id_ASTM TGGSAV _cod_data_source_file Bokii_TGGSAV_1978_154.cif _cod_data_source_block H2Ca1K2O9S2 _cod_original_formula_sum 'H2 Ca1 K2 O9 S2' _cod_database_code 1529672 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,y+1/2,-z -x,-y,-z x,-y-1/2,z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv O4 O-2 0.4495 0.25 0.5655 1 0.0 S2 S+6 0.2666 0.25 0.6373 1 0.0 Ca1 Ca+2 0.3325 0.25 0.96797 1 0.0 O3 O-2 0.0533 0.25 0.5305 1 0.0 O2 O-2 0.5018 0.25 0.2249 1 0.0 O7 O-2 0.6938 0.0836 0.9815 1 0.0 O1 O-2 0.0191 0.25 0.1183 1 0.0 K1 K+1 0.1956 0.00696 0.3361 1 0.0 S1 S+6 0.8391 0.25 0.9893 1 0.0 H1 H+1 0.571 0.152 0.249 1 0.0 O5 O-2 0.2816 0.0838 0.7308 1 0.0 O6 O-2 0.9405 0.25 0.8664 1 0.0