data_[Ni4Bi2Se6]
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 [P-3m1]
_cell_length_a [7.2686]
_cell_length_b [7.2686]
_cell_length_c [5.2635]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Ni2BiSe3]
_chemical_formula_sum '[Ni4 Bi2 Se6]'
_cell_volume [240.8309]
_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  3  0.0000  0.5000  0.0000  1.0
  Ni  Ni1  1  0.0000  0.0000  0.0000  1.0
  Bi  Bi2  2  0.3333  0.6667  0.3411  1.0
  Se  Se3  6  0.1729  0.8271  0.7772  1.0
]