#------------------------------------------------------------------------------ #$Date: 2018-02-05 11:10:47 +0200 (Mon, 05 Feb 2018) $ #$Revision: 1775 $ #$URL: svn://localhost/tcod/cif/20/00/25/20002585.cif $ #------------------------------------------------------------------------------ # # This file is available in the Theoretical Crystallography Open Database # (TCOD), http://www.crystallography.net/tcod/ # # All data on this site have been placed in the public domain by the # contributors. # data_20002585 loop_ _publ_author_name 'Milman, V.' _publ_section_title ; Klockmannite, CuSe: structure, properties and phase stability from ab initio modeling ; _journal_issue 3 _journal_name_full 'Acta Crystallographica, Section B' _journal_page_first 437 _journal_page_last 447 _journal_paper_doi 10.1107/S0108768102003269 _journal_volume 58 _journal_year 2002 _chemical_formula_sum 'Cu Se2' _chemical_name_mineral Krutaite _space_group_IT_number 205 _symmetry_space_group_name_Hall '-P 2ac 2ab 3' _symmetry_space_group_name_H-M 'P a -3' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 6.119 _cell_length_b 6.119 _cell_length_c 6.119 _cell_volume 229.109 _exptl_crystal_density_diffrn 6.421 _cod_data_source_file 9011302.cif _cod_data_source_block 9011302 _cod_depositor_comments ; Adding Uiso = 0 for all atoms to bypass temperature factors check. No temperature factors were published. Andrius Merkys 2018-02-05 ; _cod_original_sg_symbol_H-M 'P a 3' _tcod_database_code 20002585 loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2+z,x,1/2-y z,1/2-x,1/2+y 1/2-z,1/2+x,y -z,-x,-y 1/2+y,1/2-z,-x 1/2-y,-z,1/2+x -y,1/2+z,1/2-x y,z,x x,1/2-y,1/2+z 1/2-x,1/2+y,z 1/2+x,y,1/2-z -x,-y,-z 1/2-z,-x,1/2+y -z,1/2+x,1/2-y 1/2+z,1/2-x,-y z,x,y 1/2-y,1/2+z,x 1/2+y,z,1/2-x y,1/2-z,1/2+x -y,-z,-x -x,1/2+y,1/2-z 1/2+x,1/2-y,-z 1/2-x,-y,1/2+z loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Cu 0.00000 0.00000 0.00000 0 Se 0.39040 0.39040 0.39040 0