data_[Fe2Pb1Se3]
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 [P1]
_cell_length_a [4.5719]
_cell_length_b [5.3706]
_cell_length_c [18.8994]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [102.4383]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Fe2PbSe3]
_chemical_formula_sum '[Fe2 Pb1 Se3]'
_cell_volume [453.1617]
_cell_formula_units_Z [1]
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  1  0.0202  0.6671  0.5018  1
  Fe  Fe1  1  0.4683  0.4450  0.4999  1
  Pb  Pb2  1  0.7553  0.0679  0.5526  1
  Se  Se3  1  0.2383  0.0562  0.4402  1
  Se  Se4  1  0.2468  0.5504  0.6059  1
  Se  Se5  1  0.7468  0.5578  0.3996  1
]