data_[Ba20Bi8P4Cl4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Bi  2.0200  1.6000  1.0350
  P  2.1900  1.0000  0.5500
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [5.0112]
_cell_length_b [20.5137]
_cell_length_c [14.9626]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba5Bi2PCl]
_chemical_formula_sum '[Ba20 Bi8 P4 Cl4]'
_cell_volume [1538.1354]
_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
[
  Ba  Ba0  4  0.0000  0.0666  0.0705  1.0
  Ba  Ba1  4  0.0000  0.2757  0.6565  1.0
  Ba  Ba2  4  0.0000  0.3047  0.3702  1.0
  Ba  Ba3  4  0.0000  0.3634  0.9972  1.0
  Ba  Ba4  4  0.0000  0.4983  0.7748  1.0
  Bi  Bi5  4  0.0000  0.1033  0.6807  1.0
  Bi  Bi6  4  0.0000  0.1314  0.2972  1.0
  P  P7  4  0.0000  0.2095  0.0069  1.0
  Cl  Cl8  4  0.0000  0.4669  0.4699  1.0
]