data_[Ba4As1P1Br2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  As  2.1800  1.1500  0.6600
  P  2.1900  1.0000  0.5500
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [8.2493]
_cell_length_b [4.7562]
_cell_length_c [8.4529]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.9605]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Ba4AsPBr2]
_chemical_formula_sum '[Ba4 As1 P1 Br2]'
_cell_volume [313.6603]
_cell_formula_units_Z [1]
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  0.2425  0.5000  0.2149  1.0
  Ba  Ba1  2  0.2662  0.0000  0.7873  1.0
  As  As2  1  0.0000  0.0000  0.0000  1.0
  P  P3  1  0.5000  0.5000  0.0000  1.0
  Br  Br4  1  0.0000  0.5000  0.5000  1.0
  Br  Br5  1  0.5000  0.0000  0.5000  1.0
]