data_Fe2PbSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.14
_cell_length_b   3.14
_cell_length_c   8.64
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   92.55
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2PbSe
_chemical_formula_sum   'Fe2 Pb1 Se1'
_cell_volume   84.92
_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  0.17  0.0  0.36  1.0
  Fe  Fe1  1  0.0  0.0  0.15  1.0
  Pb  Pb2  1  0.17  0.0  0.15  1.0
  Se  Se3  1  0.0  0.0  0.95  1.0

data_Fe2PbSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.14
_cell_length_b   3.14
_cell_length_c   8.64
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   92.55
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2PbSe
_chemical_formula_sum   'Fe2 Pb1 Se1'
_cell_volume   84.92
_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  0.0  0.0  0.15  1.0
  Fe  Fe1  1  0.17  0.0  0.36  1.0
  Pb  Pb2  1  0.17  0.0  0.15  1.0
  Se  Se3  1  0.0  0.0  0.95  1.0

Fe Fe Pb Se
Fe Fe Pb Se 0 1 o o o 0 2 o o o 1 2 o o o 1 3 o o - 2 3 o o - 