data_[Mo2Pb4Se2]
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 [Imm2]
_cell_length_a [3.3155]
_cell_length_b [4.4564]
_cell_length_c [14.1625]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [MoPb2Se]
_chemical_formula_sum '[Mo2 Pb4 Se2]'
_cell_volume [209.2487]
_cell_formula_units_Z [2]
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  2  0.0000  0.5000  0.7870  1
  Pb  Pb1  2  0.0000  0.0000  0.0652  1
  Pb  Pb2  2  0.0000  0.5000  0.2298  1
  Se  Se3  2  0.0000  0.0000  0.4180  1
]