data_[Te4Br8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Te  2.1000  1.4000  1.2933
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [17.0882]
_cell_length_b [4.1602]
_cell_length_c [7.8505]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.0573]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [TeBr2]
_chemical_formula_sum '[Te4 Br8]'
_cell_volume [501.3680]
_cell_formula_units_Z [4]
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
[
  Te  Te0  2  0.1983  0.0000  0.7717  1.0
  Te  Te1  2  0.2256  0.5000  0.0668  1.0
  Br  Br2  2  0.0316  0.0000  0.5824  1.0
  Br  Br3  2  0.0708  0.5000  0.0203  1.0
  Br  Br4  2  0.2642  0.0000  0.3591  1.0
  Br  Br5  2  0.3762  0.0000  0.0331  1.0
]