data_[Ba4P14Br2]
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
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.3806]
_cell_length_b [6.9460]
_cell_length_c [11.9993]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.8665]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Ba2P7Br]
_chemical_formula_sum '[Ba4 P14 Br2]'
_cell_volume [529.0135]
_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  0.0672  0.2500  0.3524  1
  Ba  Ba1  2  0.2866  0.2500  0.9551  1
  P  P2  4  0.3617  0.0823  0.6875  1
  P  P3  4  0.3734  0.5078  0.1973  1
  P  P4  2  0.1696  0.7500  0.2237  1
  P  P5  2  0.1709  0.7500  0.4056  1
  P  P6  2  0.4940  0.2500  0.5528  1
  Br  Br7  2  0.1540  0.7500  0.9142  1
]