data_global
_chemical_name_mineral 'Heazlewoodite'
loop_
_publ_author_name
'Parise J B'
_journal_name_full 'Acta Crystallographica, Section B'
_journal_volume 36 
_journal_year 1980
_journal_page_first 1179
_journal_page_last 1180
_publ_section_title
;
 Structure of hazelwoodite (Ni3S2)
;
_database_code_amcsd 0009709
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'Ni3 S2'
_cell_length_a 4.0718
_cell_length_b 4.0718
_cell_length_c 4.0718
_cell_angle_alpha 89.459
_cell_angle_beta 89.459
_cell_angle_gamma 89.459
_cell_volume 67.500
_exptl_crystal_density_diffrn      5.909
_symmetry_space_group_name_H-M 'R 3 2'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '-x,-z,-y'
  'z,x,y'
  '-y,-x,-z'
  'y,z,x'
  '-z,-y,-x'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ni   0.50000   0.24490  -0.24490
S   0.25210   0.25210   0.25210
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Ni 0.01360 0.01041 0.01041 0.00017 0.00017 0.00034
S 0.01159 0.01159 0.01159 0.00067 0.00067 0.00067