data_[Ba6P2Br2O2]
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
  Br  2.9600  1.1500  0.8825
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [9.8014]
_cell_length_b [4.5949]
_cell_length_c [10.5213]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.9094]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Ba3PBrO]
_chemical_formula_sum '[Ba6 P2 Br2 O2]'
_cell_volume [465.2840]
_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  2  0.1196  0.7500  0.8328  1
  Ba  Ba1  2  0.1660  0.2500  0.5254  1
  Ba  Ba2  2  0.4330  0.2500  0.1464  1
  P  P3  2  0.3423  0.2500  0.8443  1
  Br  Br4  2  0.1829  0.7500  0.2212  1
  O  O5  2  0.0829  0.7500  0.5981  1
]