data_[In2P2Br4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  In  1.7800  1.5500  0.9400
  P  2.1900  1.0000  0.5500
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.2165]
_cell_length_b [7.0357]
_cell_length_c [9.0050]
_cell_angle_alpha [94.0489]
_cell_angle_beta [95.5192]
_cell_angle_gamma [95.2755]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [InPBr2]
_chemical_formula_sum '[In2 P2 Br4]'
_cell_volume [263.9237]
_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
[
  In  In0  1  0.0000  0.0000  0.5000  1
  In  In1  1  0.5000  0.5000  0.5000  1
  P  P2  2  0.4772  0.8111  0.3671  1
  Br  Br3  2  0.0710  0.6849  0.6957  1
  Br  Br4  2  0.4551  0.2511  0.8728  1
]