data_[Ba20Bi8As4F4]
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
  As  2.1800  1.1500  0.6600
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.9611]
_cell_length_b [20.4313]
_cell_length_c [14.1849]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba5Bi2AsF]
_chemical_formula_sum '[Ba20 Bi8 As4 F4]'
_cell_volume [1437.8064]
_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  0.0413  0.0399  1.0
  Ba  Ba1  4  0.0000  0.2934  0.6571  1.0
  Ba  Ba2  4  0.0000  0.2973  0.3517  1.0
  Ba  Ba3  4  0.0000  0.3601  0.0041  1.0
  Ba  Ba4  4  0.0000  0.4942  0.2939  1.0
  Bi  Bi5  4  0.0000  0.1129  0.6907  1.0
  Bi  Bi6  4  0.0000  0.1173  0.3024  1.0
  As  As7  4  0.0000  0.1999  0.0031  1.0
  F  F8  4  0.0000  0.4844  0.4812  1.0
]