data_[Ba20Sb8P4F4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Sb  2.0500  1.4500  0.8300
  P  2.1900  1.0000  0.5500
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.8867]
_cell_length_b [20.1337]
_cell_length_c [13.9941]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba5Sb2PF]
_chemical_formula_sum '[Ba20 Sb8 P4 F4]'
_cell_volume [1376.8570]
_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  0.0457  0.0447  1.0
  Ba  Ba1  4  0.0000  0.2910  0.6560  1.0
  Ba  Ba2  4  0.0000  0.2975  0.3526  1.0
  Ba  Ba3  4  0.0000  0.3602  0.0028  1.0
  Ba  Ba4  4  0.0000  0.4941  0.2930  1.0
  Sb  Sb5  4  0.0000  0.1126  0.6894  1.0
  Sb  Sb6  4  0.0000  0.1187  0.3003  1.0
  P  P7  4  0.0000  0.2009  0.0027  1.0
  F  F8  4  0.0000  0.4819  0.4824  1.0
]