data_[In4As2Br16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  In  1.7800  1.5500  0.9400
  As  2.1800  1.1500  0.6600
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.6933]
_cell_length_b [10.1658]
_cell_length_c [7.6086]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.1935]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [In2AsBr8]
_chemical_formula_sum '[In4 As2 Br16]'
_cell_volume [981.5796]
_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  4  0.2240  0.0000  0.3211  1
  As  As1  2  0.0000  0.0000  0.0000  1
  Br  Br2  8  0.1135  0.1878  0.1631  1
  Br  Br3  4  0.0912  0.5000  0.7783  1
  Br  Br4  4  0.1878  0.0000  0.6427  1
]