data_[Cu6Se2Br6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cu  1.9000  1.3500  0.8200
  Se  2.5500  1.1500  1.0133
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Pmma]
_cell_length_a [5.4441]
_cell_length_b [21.8142]
_cell_length_c [9.7908]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [51]
_chemical_formula_structural [Cu3SeBr3]
_chemical_formula_sum '[Cu6 Se2 Br6]'
_cell_volume [1162.7435]
_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  0.0000  0.4108  0.5000  1
  Cu  Cu1  2  0.2500  0.5000  0.3578  1
  Se  Se2  2  0.2500  0.5000  0.5974  1
  Br  Br3  4  0.2500  0.3438  0.6365  1
  Br  Br4  2  0.2500  0.5000  0.1301  1
]