data_[Fe1Pb1Se3]
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 [Pm]
_cell_length_a [5.5399]
_cell_length_b [3.8141]
_cell_length_c [18.2469]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [FePbSe3]
_chemical_formula_sum '[Fe1 Pb1 Se3]'
_cell_volume [385.5577]
_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  0.4963  0.5000  0.4616  1
  Pb  Pb1  1  0.8440  0.0000  0.5883  1
  Se  Se2  1  0.2691  0.0000  0.4200  1
  Se  Se3  1  0.4728  0.5000  0.5979  1
  Se  Se4  1  0.7679  0.0000  0.4323  1
]