data_[Cu6Ni2S6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cu  1.9000  1.3500  0.8200
  Ni  1.9100  1.3500  0.7400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [8.0838]
_cell_length_b [8.0838]
_cell_length_c [4.5754]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Cu3NiS3]
_chemical_formula_sum '[Cu6 Ni2 S6]'
_cell_volume [258.9327]
_cell_formula_units_Z [2]
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
[
  Cu  Cu0  6  0.1453  0.8547  0.2500  1
  Ni  Ni1  2  0.3333  0.6667  0.7500  1
  S  S2  6  0.1819  0.3638  0.7500  1
]