data_[Bi2Br2F4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Bi  2.0200  1.6000  1.0350
  Br  2.9600  1.1500  0.8825
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.7013]
_cell_length_b [3.8027]
_cell_length_c [7.2510]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.0705]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [BiBrF2]
_chemical_formula_sum '[Bi2 Br2 F4]'
_cell_volume [171.2407]
_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  0.2574  0.2500  0.2865  1
  Br  Br1  2  0.2136  0.7500  0.9358  1
  F  F2  2  0.1386  0.7500  0.3888  1
  F  F3  2  0.4645  0.2500  0.6217  1
]