data_[Ni3Bi2S2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ni  1.9100  1.3500  0.7400
  Bi  2.0200  1.6000  1.0350
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [4.1284]
_cell_length_b [5.4010]
_cell_length_c [5.8827]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [Ni3(BiS)2]
_chemical_formula_sum '[Ni3 Bi2 S2]'
_cell_volume [131.1704]
_cell_formula_units_Z [1]
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
[
  Ni  Ni0  2  0.5000  0.2524  0.0033  1
  Ni  Ni1  1  0.0000  0.0000  0.1839  1
  Bi  Bi2  1  0.0000  0.0000  0.7472  1
  Bi  Bi3  1  0.0000  0.5000  0.2564  1
  S  S4  1  0.5000  0.0000  0.2982  1
  S  S5  1  0.5000  0.5000  0.7117  1
]