data_[Cu4Pb4Br20]
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 [11.7007]
_cell_length_b [7.6957]
_cell_length_c [11.5577]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.7207]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CuPbBr5]
_chemical_formula_sum '[Cu4 Pb4 Br20]'
_cell_volume [973.4014]
_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  0.2500  0.2500  0.5000  1.0
  Pb  Pb1  4  0.0000  0.0865  0.7500  1.0
  Br  Br2  8  0.1352  0.3121  0.6285  1.0
  Br  Br3  8  0.2086  0.0527  0.0054  1.0
  Br  Br4  4  0.0000  0.2690  0.2500  1.0
]