data_[Mo90Pb12Se114]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [9.8431]
_cell_length_b [9.8431]
_cell_length_c [57.6271]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Mo15Pb2Se19]
_chemical_formula_sum '[Mo90 Pb12 Se114]'
_cell_volume [4835.3198]
_cell_formula_units_Z [6]
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  36  0.0121  0.8511  0.7106  1
  Mo  Mo1  36  0.0199  0.1664  0.4802  1
  Mo  Mo2  18  0.0000  0.1588  0.7500  1
  Pb  Pb3  12  0.0000  0.0000  0.1163  1
  Se  Se4  36  0.0038  0.6296  0.9526  1
  Se  Se5  36  0.0088  0.6260  0.6836  1
  Se  Se6  18  0.0000  0.3069  0.2500  1
  Se  Se7  12  0.0000  0.0000  0.0554  1
  Se  Se8  12  0.0000  0.0000  0.1750  1
]