data_[Cu6Te2Br2]
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 [Pmc2_1]
_cell_length_a [17.3894]
_cell_length_b [4.3336]
_cell_length_c [14.8856]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [Cu3TeBr]
_chemical_formula_sum '[Cu6 Te2 Br2]'
_cell_volume [1121.7626]
_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  4  0.4313  0.1479  0.3209  1
  Cu  Cu1  2  0.5000  0.3614  0.8748  1
  Te  Te2  2  0.5000  0.1226  0.4692  1
  Br  Br3  2  0.5000  0.4197  0.1991  1
]