data_BaRu2Pb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.77
_cell_length_b   4.77
_cell_length_c   6.49
_cell_angle_alpha   112.33
_cell_angle_beta   112.33
_cell_angle_gamma   57.45
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaRu2Pb
_chemical_formula_sum   'Ba1 Ru2 Pb1'
_cell_volume   112.3
_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
  Ba  Ba0  1  0.0  0.0  0.0  1.0
  Ru  Ru2  1  0.04  0.0  0.08  1.0
  Ru  Ru3  1  0.52  0.0  0.77  1.0
  Pb  Pb1  1  0.78  0.0  0.92  1.0

data_BaRu2Pb
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.59
_cell_length_b   4.77
_cell_length_c   6.43
_cell_angle_alpha   68.97
_cell_angle_beta   69.1
_cell_angle_gamma   61.27
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaRu2Pb
_chemical_formula_sum   'Ba1 Ru2 Pb1'
_cell_volume   112.3
_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
  Ba  Ba0  1  0.0  0.0  0.0  1.0
  Ru  Ru1  1  0.0  0.75  0.77  1.0
  Ru  Ru2  1  0.0  0.96  0.08  1.0
  Pb  Pb3  1  0.0  0.86  0.92  1.0

Ba Ru Ru Pb
Ba Ru Ru Pb 0 1 o o o 0 3 - o - 2 3 o o o 