data_[In2P4Br2]
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 [Cm]
_cell_length_a [11.2070]
_cell_length_b [3.3367]
_cell_length_c [6.4980]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.2289]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [InP2Br]
_chemical_formula_sum '[In2 P4 Br2]'
_cell_volume [207.7817]
_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  2  0.2912  0.0000  0.8218  1
  P  P1  2  0.0767  0.0000  0.0083  1
  P  P2  2  0.1531  0.5000  0.2713  1
  Br  Br3  2  0.4790  0.0000  0.3986  1
]