data_[Tl8Te4Br28]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Te  2.1000  1.4000  1.2933
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [14.6585]
_cell_length_b [9.1649]
_cell_length_c [12.3937]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.0346]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Tl2TeBr7]
_chemical_formula_sum '[Tl8 Te4 Br28]'
_cell_volume [1532.2599]
_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
[
  Tl  Tl0  8  0.2102  0.4869  0.0395  1
  Te  Te1  4  0.0000  0.1622  0.2500  1
  Br  Br2  8  0.1011  0.2039  0.8328  1
  Br  Br3  8  0.1045  0.1744  0.4870  1
  Br  Br4  8  0.1734  0.1745  0.2164  1
  Br  Br5  4  0.0000  0.4412  0.2500  1
]