#------------------------------------------------------------------------------ #$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $ #$Revision: 176429 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/22/27/7222702.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_7222702 loop_ _publ_author_name 'Wickleder, C.' 'Larsen, P.' _publ_section_title ; Ca (S C N)2 and Ca (S C N)2 * 2(H2 O): crystal structure, thermal behavior and vibrational spectroscopy ; _journal_name_full ; Zeitschrift fuer Naturforschung, Teil B. Anorganische Chemie, Organische Chemie (42,1987-) ; _journal_page_first 1419 _journal_page_last 1426 _journal_volume 57 _journal_year 2002 _chemical_formula_sum 'C2 Ca N2 S2' _chemical_name_systematic 'Ca (S C N)2' _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90 _cell_angle_beta 90.82 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 9.617 _cell_length_b 6.424 _cell_length_c 7.8717 _cell_volume 486.261 _citation_journal_id_ASTM ZNBSEN _cod_data_source_file Wickleder_ZNBSEN_2002_832.cif _cod_data_source_block C2Ca1N2S2 _cod_original_cell_volume 486.2607 _cod_original_formula_sum 'C2 Ca1 N2 S2' _cod_database_code 7222702 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,y,-z+1/2 -x,-y,-z x,-y,z-1/2 x+1/2,y+1/2,z -x+1/2,y+1/2,-z+1/2 -x+1/2,-y+1/2,-z x+1/2,-y+1/2,z-1/2 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 S1 S-2 0.79745 -0.05965 0.67554 1 0.0 N1 N-3 0.5566 0.2148 0.4496 1 0.0 C1 C+4 0.6162 0.3602 0.3985 1 0.0 Ca1 Ca+2 0.5 0.09235 0.75 1 0.0