data_[Bi2Br1Cl1O2]
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
  Cl  3.1600  1.0000  0.7800
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [3.9214]
_cell_length_b [3.9214]
_cell_length_c [8.7240]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [Bi2BrClO2]
_chemical_formula_sum '[Bi2 Br1 Cl1 O2]'
_cell_volume [134.1554]
_cell_formula_units_Z [1]
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  1  0.0000  0.0000  0.1504  1.0
  Bi  Bi1  1  0.5000  0.5000  0.8581  1.0
  Br  Br2  1  0.0000  0.0000  0.6733  1.0
  Cl  Cl3  1  0.5000  0.5000  0.3096  1.0
  O  O4  2  0.0000  0.5000  0.0042  1.0
]