data_[Bi12Cl4O16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Bi  2.0200  1.6000  1.0350
  Cl  3.1600  1.0000  0.7800
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [19.6056]
_cell_length_b [5.7981]
_cell_length_c [5.7923]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.7661]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Bi3ClO4]
_chemical_formula_sum '[Bi12 Cl4 O16]'
_cell_volume [630.4551]
_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  8  0.1447  0.2033  0.4386  1.0
  Bi  Bi1  4  0.0000  0.2952  0.7500  1.0
  Cl  Cl2  4  0.2500  0.2500  0.0000  1.0
  O  O3  8  0.0663  0.4337  0.4929  1.0
  O  O4  8  0.0899  0.0412  0.1025  1.0
]