data_[Te4Br6]
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 [Pc]
_cell_length_a [19.9551]
_cell_length_b [9.6379]
_cell_length_c [6.4278]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [Te2Br3]
_chemical_formula_sum '[Te4 Br6]'
_cell_volume [1236.2339]
_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
[
  Te  Te0  2  0.4858  0.4945  0.7631  1
  Te  Te1  2  0.5494  0.2386  0.8074  1
  Br  Br2  2  0.3661  0.3959  0.7745  1
  Br  Br3  2  0.4843  0.1367  0.4874  1
  Br  Br4  2  0.6144  0.3765  0.1482  1
]