data_[Cu4Pb4I12]
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
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.0593]
_cell_length_b [13.4399]
_cell_length_c [18.8473]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CuPbI3]
_chemical_formula_sum '[Cu4 Pb4 I12]'
_cell_volume [2041.4729]
_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  0.1719  0.0000  0.5283  1
  Pb  Pb1  4  0.0000  0.3281  0.5000  1
  I  I2  8  0.1697  0.1606  0.6021  1
  I  I3  4  0.1915  0.5000  0.5941  1
]