data_[Bi2Se4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Bi  2.0200  1.6000  1.0350
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.2763]
_cell_length_b [5.7526]
_cell_length_c [7.8158]
_cell_angle_alpha [76.6693]
_cell_angle_beta [74.4484]
_cell_angle_gamma [86.4410]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [BiSe2]
_chemical_formula_sum '[Bi2 Se4]'
_cell_volume [180.2365]
_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
[
  Bi  Bi0  2  0.1843  0.2574  0.1993  1.0
  Se  Se1  2  0.1898  0.7423  0.0731  1.0
  Se  Se2  2  0.4608  0.6990  0.5258  1.0
]