data_[Bi4Se4F12]
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
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [Pbcm]
_cell_length_a [6.2361]
_cell_length_b [15.8243]
_cell_length_c [3.6384]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [BiSeF3]
_chemical_formula_sum '[Bi4 Se4 F12]'
_cell_volume [359.0446]
_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
[
  Bi  Bi0  4  0.2572  0.0629  0.2500  1
  Se  Se1  4  0.1188  0.6987  0.2500  1
  F  F2  4  0.0211  0.5621  0.7500  1
  F  F3  4  0.3679  0.5316  0.2500  1
  F  F4  4  0.3712  0.1415  0.7500  1
]