data_[Cu2Se4Br16]
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 [C2/m]
_cell_length_a [13.6321]
_cell_length_b [9.0741]
_cell_length_c [7.5011]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.7842]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Cu(SeBr4)2]
_chemical_formula_sum '[Cu2 Se4 Br16]'
_cell_volume [925.8633]
_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  0.0000  0.0000  0.0000  1.0
  Se  Se1  4  0.1932  0.0000  0.5944  1.0
  Br  Br2  8  0.0720  0.1884  0.8341  1.0
  Br  Br3  4  0.1599  0.5000  0.2280  1.0
  Br  Br4  4  0.2495  0.5000  0.7003  1.0
]