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_1/c]
_cell_length_a [6.2926]
_cell_length_b [5.6668]
_cell_length_c [7.5120]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.5511]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NiBiSe]
_chemical_formula_sum '[Ni4 Bi4 Se4]'
_cell_volume [267.8578]
_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  0.2188  0.0368  0.8449  1
  Bi  Bi1  4  0.4007  0.7449  0.6169  1
  Se  Se2  4  0.1172  0.1569  0.1460  1
]