#------------------------------------------------------------------------------ #$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $ #$Revision: 14 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/1011011.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_1011011 _chemical_name_systematic 'Tricopper(I) tetrathioarsenate' _chemical_name_mineral 'Enargite' _chemical_compound_source 'from the Phillipine Islands' _chemical_formula_structural 'Cu3 As S4' _chemical_formula_sum 'As Cu3 S4' _publ_section_title ; The Crystal Structure of Enargite, Cu3 As S4 ; loop_ _publ_author_name 'Pauling, L' 'Weinbaum, S' _journal_name_full ; Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik, Kristallchemie (-144,1977) ; _journal_coden_ASTM ZEKGAX _journal_volume 88 _journal_year 1934 _journal_page_first 48 _journal_page_last 53 _cell_length_a 6.46(2) _cell_length_b 7.43(2) _cell_length_c 6.18(2) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 296.6 _cell_formula_units_Z 2 _exptl_crystal_density_meas 4.43(8) _symmetry_space_group_name_H-M 'P n m 21' _symmetry_Int_Tables_number 31 _symmetry_cell_setting orthorhombic loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' 'x,-y,z' '-x,1/2-y,1/2+z' '-x,1/2+y,1/2+z' loop_ _atom_type_symbol _atom_type_oxidation_number As5+ 5.000 Cu1+ 1.000 S2- -2.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_Wyckoff_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_attached_hydrogens _atom_site_calc_flag As1 As5+ 2 a 0.82 0. 0. 1. 0 d Cu1 Cu1+ 2 a 0.165 0. 0.5 1. 0 d Cu2 Cu1+ 4 b 0.333 0.245 0.99 1. 0 d S1 S2- 2 a 0.83 0. 0.36 1. 0 d S2 S2- 2 a 0.14 0. 0.875 1. 0 d S3 S2- 4 b 0.33 0.255 0.367 1. 0 d