#------------------------------------------------------------------------------ #$Date: 2015-07-12 18:10:04 +0300 (Sun, 12 Jul 2015) $ #$Revision: 147033 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/52/59/1525951.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_1525951 loop_ _publ_author_name 'Martin de Vidales, J.L.' 'Charbonnier, H.' 'Diaz, R.' 'Merino, J.M.' 'Leon, M.' 'Rueda, F.' _publ_section_title ; Structural properties of Cu In3 Se5 and influence of growth conditions ; _journal_name_full 'Japanese Journal of Applied Physics, Part 1' _journal_page_first 336 _journal_page_last 338 _journal_volume 39 _journal_year 2000 _chemical_formula_sum 'Cu0.78 In2.078 Se3.6' _chemical_name_systematic 'Cu0.78 In2.078 Se3.6' _space_group_IT_number 112 _symmetry_space_group_name_Hall 'P -4 2c' _symmetry_space_group_name_H-M 'P -4 2 c' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 5.7553 _cell_length_b 5.7553 _cell_length_c 11.525 _cell_volume 381.748 _citation_journal_id_ASTM JAPNDE _cod_data_source_file MartindeVidales_JAPNDE_2000_139.cif _cod_data_source_block Cu0.78In2.078Se3.6 _cod_original_cell_volume 381.7481 _cod_database_code 1525951 loop_ _symmetry_equiv_pos_as_xyz x,y,z y,-x,-z -x,-y,z -y,x,-z x,-y,-z+1/2 -y,-x,z+1/2 -x,y,-z+1/2 y,x,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 In1 In+3 0.5 0 0.25 0.478 0.0 Cu1 Cu+1 0 0 0 0.78 0.0 Se1 Se-2 0.257 0.23 0.121 0.9 0.0 In2 In+3 0.5 0.5 0 0.6 0.0 In3 In+3 0 0.5 0.25 1 0.0