#------------------------------------------------------------------------------ #$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $ #$Revision: 130149 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/01/10/1011036.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_1011036 loop_ _publ_author_name 'Alsen, N' _publ_section_title ; Roentgenographische Untersuchungen der Kristallstrukturen von Magnetkies, Breithauptit, Pentlandit, Millerit und verwandten Verbindungen ; _journal_coden_ASTM GFSFA4 _journal_name_full ; Geologiska Foereningens i Stockholm Foerhandlingar ; _journal_page_first 19 _journal_page_last 73 _journal_volume 47 _journal_year 1925 _chemical_compound_source 'from Eisleben, Germany' _chemical_formula_structural 'Ni As' _chemical_formula_sum 'As Ni' _chemical_name_mineral Nickeline _chemical_name_systematic 'Nickel arsenide (1/1)' _space_group_IT_number 194 _symmetry_cell_setting hexagonal _symmetry_Int_Tables_number 194 _symmetry_space_group_name_Hall '-P 6c 2c' _symmetry_space_group_name_H-M 'P 63/m m c' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_formula_units_Z 2 _cell_length_a 3.61 _cell_length_b 3.61 _cell_length_c 5.028 _cell_volume 56.7 _exptl_crystal_density_meas 7.78 _cod_database_code 1011036 loop_ _symmetry_equiv_pos_as_xyz x,y,z -y,x-y,z y-x,-x,z -y,-x,z y-x,y,z x,x-y,z -x,-y,-z y,y-x,-z x-y,x,-z y,x,-z x-y,-y,-z -x,y-x,-z -x,-y,1/2+z y,y-x,1/2+z x-y,x,1/2+z y,x,1/2+z x-y,-y,1/2+z -x,y-x,1/2+z x,y,1/2-z -y,x-y,1/2-z y-x,-x,1/2-z -y,-x,1/2-z y-x,y,1/2-z x,x-y,1/2-z 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 Ni1 Ni3+ 2 a 0. 0. 0. 1. 0 d As1 As3- 2 c 0.3333 0.6667 0.25 1. 0 d loop_ _atom_type_symbol _atom_type_oxidation_number Ni3+ 3.000 As3- -3.000