data_FeRuPb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.06
_cell_length_b   6.06
_cell_length_c   6.06
_cell_angle_alpha   151.77
_cell_angle_beta   151.77
_cell_angle_gamma   40.36
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeRuPb
_chemical_formula_sum   'Fe1 Ru1 Pb1'
_cell_volume   49.64
_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  0.25  1.0
  Ru  Ru2  1  0.0  0.0  0.29  1.0
  Pb  Pb1  1  0.0  0.0  0.83  1.0

data_FeRuPb
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.18
_cell_length_b   4.18
_cell_length_c   6.06
_cell_angle_alpha   90.0
_cell_angle_beta   110.18
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   FeRuPb
_chemical_formula_sum   'Fe2 Ru2 Pb2'
_cell_volume   99.28
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  0.25  0.0  0.25  1.0
  Ru  Ru1  2  0.29  0.0  0.29  1.0
  Pb  Pb2  2  0.33  0.5  0.83  1.0

Fe Ru Pb
Fe Ru Pb 0 1 o o o 0 2 + o o 0 2 o + o 0 2 o o - 1 2 o o o 1 2 o o - 2 2 + o + 2 2 o + + 