data_[In6Te2Br14]
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 [Cm]
_cell_length_a [13.9814]
_cell_length_b [8.0578]
_cell_length_c [9.9106]
_cell_angle_alpha [90.0000]
_cell_angle_beta [134.7606]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [In3TeBr7]
_chemical_formula_sum '[In6 Te2 Br14]'
_cell_volume [792.7975]
_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  0.1791  0.2378  0.6129  1
  In  In1  2  0.4409  0.5000  0.6132  1
  Te  Te2  2  0.2282  0.0000  0.8711  1
  Br  Br3  4  0.4032  0.2610  0.3795  1
  Br  Br4  4  0.4464  0.2588  0.8130  1
  Br  Br5  2  0.1418  0.0000  0.3792  1
  Br  Br6  2  0.1520  0.5000  0.3828  1
  Br  Br7  2  0.2053  0.5000  0.8116  1
]