data_Fe3Pb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.42
_cell_length_b   7.92
_cell_length_c   5.45
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe3Pb
_chemical_formula_sum   'Fe12 Pb4'
_cell_volume   233.5
_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  1  0.4  0.94  0.05  1.0
  Fe  Fe1  1  0.73  0.98  0.77  1.0
  Fe  Fe2  1  0.69  0.94  0.68  1.0
  Fe  Fe3  1  0.02  0.98  0.4  1.0
  Fe  Fe4  1  0.91  0.89  0.53  1.0
  Fe  Fe5  1  0.21  0.03  0.25  1.0
  Fe  Fe6  1  0.21  0.98  0.2  1.0
  Fe  Fe7  1  0.5  0.93  0.92  1.0
  Fe  Fe8  1  0.5  0.03  0.92  1.0
  Fe  Fe9  1  0.21  0.89  0.2  1.0
  Fe  Fe10  1  0.21  0.93  0.25  1.0
  Fe  Fe11  1  0.91  0.98  0.53  1.0
  Pb  Pb12  1  0.4  0.94  0.77  1.0
  Pb  Pb13  1  0.72  0.98  0.05  1.0
  Pb  Pb14  1  0.69  0.94  0.4  1.0
  Pb  Pb15  1  0.01  0.98  0.67  1.0

data_Fe3Pb
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.42
_cell_length_b   5.45
_cell_length_c   7.92
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Fe3Pb
_chemical_formula_sum   'Fe12 Pb4'
_cell_volume   233.5
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.02  0.05  0.02  1.0
  Fe  Fe1  2  0.21  0.8  0.03  1.0
  Fe  Fe2  2  0.21  0.8  0.93  1.0
  Fe  Fe3  2  0.31  0.68  0.02  1.0
  Fe  Fe4  2  0.5  0.47  0.03  1.0
  Fe  Fe5  2  0.5  0.47  0.93  1.0
  Pb  Pb6  2  0.01  0.33  0.02  1.0
  Pb  Pb7  2  0.31  0.95  0.02  1.0

Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Pb Pb Pb Pb