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 [P2_1/m]
_cell_length_a [5.5801]
_cell_length_b [3.7421]
_cell_length_c [6.2530]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.0006]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [NiBiSe]
_chemical_formula_sum '[Ni2 Bi2 Se2]'
_cell_volume [130.4912]
_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  2  0.4854  0.7500  0.8027  1.0
  Bi  Bi1  2  0.2618  0.7500  0.4052  1.0
  Se  Se2  2  0.2436  0.2500  0.8925  1.0
]