data_[Ba6P2F6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  P  2.1900  1.0000  0.5500
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [7.5219]
_cell_length_b [10.9436]
_cell_length_c [17.3122]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Ba3PF3]
_chemical_formula_sum '[Ba6 P2 F6]'
_cell_volume [1425.0805]
_cell_formula_units_Z [2]
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  0.0947  0.3112  0.5427  1
  Ba  Ba1  2  0.1546  0.0000  0.4293  1
  P  P2  2  0.4048  0.5000  0.5628  1
  F  F3  4  0.3049  0.2077  0.4441  1
  F  F4  2  0.4041  0.0000  0.5342  1
]