data_[Cu4Pb4Br16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cu  1.9000  1.3500  0.8200
  Pb  2.3300  1.8000  1.1225
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.1669]
_cell_length_b [8.1344]
_cell_length_c [8.4779]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.4324]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CuPbBr4]
_chemical_formula_sum '[Cu4 Pb4 Br16]'
_cell_volume [827.7144]
_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  0.0000  0.1566  0.2500  1.0
  Pb  Pb1  4  0.2500  0.2500  0.0000  1.0
  Br  Br2  8  0.0017  0.2608  0.9864  1.0
  Br  Br3  8  0.1978  0.0728  0.3018  1.0
]