data_[Cu4Te4S4Br4]
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
  S  2.5800  1.0000  0.8800
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.9752]
_cell_length_b [5.0089]
_cell_length_c [12.6335]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.9053]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CuTeSBr]
_chemical_formula_sum '[Cu4 Te4 S4 Br4]'
_cell_volume [461.3777]
_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  0.1885  0.1235  0.2505  1.0
  Te  Te1  4  0.2957  0.0177  0.6492  1.0
  S  S2  4  0.4076  0.6936  0.8234  1.0
  Br  Br3  4  0.0726  0.1674  0.8831  1.0
]