data_[Cu10Ni2S8]
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 [Pmmn]
_cell_length_a [7.5457]
_cell_length_b [7.5909]
_cell_length_c [5.4750]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [Cu5NiS4]
_chemical_formula_sum '[Cu10 Ni2 S8]'
_cell_volume [313.6004]
_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  8  0.2494  0.2630  0.7516  1.0
  Cu  Cu1  2  0.0000  0.5000  0.2722  1.0
  Ni  Ni2  2  0.0000  0.0000  0.7492  1.0
  S  S3  4  0.0000  0.2429  0.9986  1.0
  S  S4  4  0.2406  0.0000  0.5094  1.0
]