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 [6.3842]
_cell_length_b [6.9628]
_cell_length_c [12.0544]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.8988]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Ba2P7Br]
_chemical_formula_sum '[Ba4 P14 Br2]'
_cell_volume [533.0027]
_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  0.0676  0.2500  0.3523  1.0
  Ba  Ba1  2  0.2884  0.2500  0.9536  1.0
  P  P2  4  0.3599  0.0808  0.6859  1.0
  P  P3  4  0.3745  0.5066  0.1977  1.0
  P  P4  2  0.1684  0.7500  0.4054  1.0
  P  P5  2  0.1693  0.7500  0.2236  1.0
  P  P6  2  0.4949  0.2500  0.5519  1.0
  Br  Br7  2  0.1551  0.7500  0.9145  1.0
]