data_[Fe8Pb4Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Fe  1.8300  1.4000  0.8525
  Pb  2.3300  1.8000  1.1225
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.6410]
_cell_length_b [14.1244]
_cell_length_c [9.5185]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Fe2PbSe3]
_chemical_formula_sum '[Fe8 Pb4 Se12]'
_cell_volume [489.5024]
_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
[
  Fe  Fe0  4  0.0000  0.0412  0.7500  1
  Fe  Fe1  4  0.0000  0.5000  0.0000  1
  Pb  Pb2  4  0.0000  0.2725  0.2500  1
  Se  Se3  8  0.0000  0.1257  0.5322  1
  Se  Se4  4  0.0000  0.4318  0.7500  1
]