#------------------------------------------------------------------------------
#$Date: 2016-02-18 16:37:37 +0100 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/1/01/12/1011250.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_1011250
loop_
_publ_author_name
'Westgren, A'
_publ_section_title              'Die Kristallstruktur von Ni3 S2'
_journal_coden_ASTM              ZAACAB
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first              82
_journal_page_last               84
_journal_paper_doi               10.1002/zaac.19382390109
_journal_volume                  239
_journal_year                    1938
_chemical_formula_structural     'Ni3 S2'
_chemical_formula_sum            'Ni3 S2'
_chemical_name_mineral           Heazlewoodite
_chemical_name_systematic        'Trinickel disulfide *'
_space_group_IT_number           155
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 3* 2'
_symmetry_space_group_name_H-M   'R 3 2 :R'
_cell_angle_alpha                90.3
_cell_angle_beta                 90.3
_cell_angle_gamma                90.3
_cell_formula_units_Z            1
_cell_length_a                   4.049
_cell_length_b                   4.049
_cell_length_c                   4.049
_cell_volume                     66.4
_exptl_crystal_density_meas      5.85
_cod_original_sg_symbol_H-M      'R 3 2 R'
_cod_database_code               1011250
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,-x,-z
y,z,x
-x,-z,-y
z,x,y
-z,-y,-x
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 Ni1+ 3 e 0.5 0.25 -0.25 1. 0 d
S1 S2- 2 c 0.25 0.25 0.25 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ni1+ 1.333
S2- -2.000
