#------------------------------------------------------------------------------
#$Date: 2023-03-24 18:37:27 +0200 (Fri, 24 Mar 2023) $
#$Revision: 282053 $
#$URL: file:///home/coder/svn-repositories/cod/cif/5/00/01/5000114.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_5000114
loop_
_publ_author_name
'Rajamani, V'
'Prewitt, C T'
_publ_section_title
;
 The crystal structure of millerite
;
_journal_name_full               'Canadian Mineralogist'
_journal_page_first              253
_journal_page_last               257
_journal_volume                  12
_journal_year                    1974
_chemical_formula_sum            'Ni S'
_chemical_name_mineral           Millerite
_chemical_name_systematic        'Nickel sulfide - $-beta'
_space_group_IT_number           160
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3 -2"'
_symmetry_space_group_name_H-M   'R 3 m :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            9
_cell_length_a                   9.6190(5)
_cell_length_b                   9.6190(5)
_cell_length_c                   3.1499(3)
_cell_volume                     252.4
_database_code_amcsd             0005098
_exptl_crystal_density_diffrn    5.374
_exptl_crystal_density_meas      5.5
_refine_ls_R_factor_all          0.014
_cod_original_sg_symbol_H-M      'R 3 m H'
_cod_database_code               5000114
loop_
_space_group_symop_operation_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
x,x-y,z
y-x,y,z
1/3+x,2/3+y,2/3+z
2/3+x,1/3+y,1/3+z
1/3-y,2/3+x-y,2/3+z
2/3-y,1/3+x-y,1/3+z
1/3-x+y,2/3-x,2/3+z
2/3-x+y,1/3-x,1/3+z
1/3-y,2/3-x,2/3+z
2/3-y,1/3-x,1/3+z
1/3+x,2/3+x-y,2/3+z
2/3+x,1/3+x-y,1/3+z
1/3-x+y,2/3+y,2/3+z
2/3-x+y,1/3+y,1/3+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 Ni2+ 9 b -0.08781(5) 0.08781(5) 0.088 1. 0 d
S1 S2- 9 b 0.1124(1) -0.1124(1) 0.6164(5) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ni2+ 2.000
S2- -2.000