data_[Ni4Bi4Se4]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [6.2888]
_cell_length_b [6.2888]
_cell_length_c [6.2888]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [NiBiSe]
_chemical_formula_sum '[Ni4 Bi4 Se4]'
_cell_volume [248.7176]
_cell_formula_units_Z [4]
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  4  0.0202  0.4798  0.5202  1.0
  Bi  Bi1  4  0.1367  0.8633  0.3633  1.0
  Se  Se2  4  0.1250  0.6250  0.8750  1.0
]