data_[Ni36Bi6As2S32]
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
  As  2.1800  1.1500  0.6600
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [10.2689]
_cell_length_b [10.2689]
_cell_length_c [10.7893]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Ni18Bi3AsS16]
_chemical_formula_sum '[Ni36 Bi6 As2 S32]'
_cell_volume [1137.7250]
_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
[
  Ni  Ni0  16  0.1435  0.1435  0.3787  1
  Ni  Ni1  16  0.1716  0.1716  0.1261  1
  Ni  Ni2  4  0.0000  0.5000  0.0000  1
  Bi  Bi3  4  0.0000  0.5000  0.2500  1
  Bi  Bi4  2  0.0000  0.0000  0.0000  1
  As  As5  2  0.0000  0.0000  0.5000  1
  S  S6  16  0.0000  0.2277  0.2406  1
  S  S7  16  0.1518  0.3365  0.5000  1
]