data_[Ni2Bi2Se2]
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 [Pm]
_cell_length_a [5.9091]
_cell_length_b [3.5501]
_cell_length_c [7.0096]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.6684]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [NiBiSe]
_chemical_formula_sum '[Ni2 Bi2 Se2]'
_cell_volume [134.6797]
_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  1  0.0139  0.5000  0.4219  1.0
  Ni  Ni1  1  0.6653  0.0000  0.4224  1.0
  Bi  Bi2  1  0.1401  0.0000  0.1802  1.0
  Bi  Bi3  1  0.3709  0.0000  0.6632  1.0
  Se  Se4  1  0.5977  0.5000  0.1709  1.0
  Se  Se5  1  0.8391  0.5000  0.6739  1.0
]