data_[In8Te6Br2]
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 [Imm2]
_cell_length_a [4.1574]
_cell_length_b [7.4309]
_cell_length_c [17.4275]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [In4Te3Br]
_chemical_formula_sum '[In8 Te6 Br2]'
_cell_volume [538.3893]
_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  0.0000  0.2333  0.6381  1
  In  In1  4  0.0000  0.2376  0.3697  1
  Te  Te2  2  0.0000  0.0000  0.2221  1
  Te  Te3  2  0.0000  0.0000  0.8078  1
  Te  Te4  2  0.0000  0.5000  0.9490  1
  Br  Br5  2  0.0000  0.5000  0.5035  1
]