data_[Cu2Te2Se2Br2]
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
  Se  2.5500  1.1500  1.0133
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [9.4115]
_cell_length_b [3.8516]
_cell_length_c [7.7836]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.0724]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [CuTeSeBr]
_chemical_formula_sum '[Cu2 Te2 Se2 Br2]'
_cell_volume [263.2834]
_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
[
  Cu  Cu0  2  0.1906  0.5000  0.4026  1
  Te  Te1  2  0.2124  0.5000  0.0791  1
  Se  Se2  2  0.4418  0.0000  0.1667  1
  Br  Br3  2  0.2724  0.0000  0.5979  1
]