data_[Mo4Pb4I4O16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mo  2.1600  1.4500  0.7750
  Pb  2.3300  1.8000  1.1225
  I  2.6600  1.4000  1.2733
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.4934]
_cell_length_b [7.1733]
_cell_length_c [7.3780]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.9807]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [MoPbIO4]
_chemical_formula_sum '[Mo4 Pb4 I4 O16]'
_cell_volume [644.3174]
_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
[
  Mo  Mo0  4  0.1311  0.5000  0.2571  1.0
  Pb  Pb1  4  0.2140  0.5000  0.8245  1.0
  I  I2  4  0.0276  0.0000  0.6861  1.0
  O  O3  8  0.1725  0.3004  0.1390  1.0
  O  O4  4  0.0143  0.5000  0.7657  1.0
  O  O5  4  0.1995  0.5000  0.4991  1.0
]