data_[Cu4Te8Br24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cu  1.9000  1.3500  0.8200
  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 [13.9718]
_cell_length_b [16.7392]
_cell_length_c [5.8934]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.0675]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Cu(TeBr3)2]
_chemical_formula_sum '[Cu4 Te8 Br24]'
_cell_volume [1378.0972]
_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
[
  Cu  Cu0  4  0.0000  0.1819  0.2500  1.0
  Te  Te1  8  0.2454  0.1633  0.7110  1.0
  Br  Br2  8  0.0954  0.0943  0.4942  1.0
  Br  Br3  8  0.1078  0.2613  0.0180  1.0
  Br  Br4  8  0.1303  0.4138  0.5112  1.0
]