data_[In4Te2Br16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  In  1.7800  1.5500  0.9400
  Te  2.1000  1.4000  1.2933
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.9498]
_cell_length_b [7.9286]
_cell_length_c [9.1497]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.7934]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [In2TeBr8]
_chemical_formula_sum '[In4 Te2 Br16]'
_cell_volume [994.0773]
_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  0.2284  0.0000  0.3100  1.0
  Te  Te1  2  0.0000  0.0000  0.0000  1.0
  Br  Br2  8  0.1314  0.2425  0.1421  1.0
  Br  Br3  4  0.0990  0.5000  0.7194  1.0
  Br  Br4  4  0.1785  0.0000  0.5576  1.0
]