data_CaRu2Pb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.91
_cell_length_b   5.91
_cell_length_c   5.91
_cell_angle_alpha   148.91
_cell_angle_beta   132.81
_cell_angle_gamma   57.59
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaRu2Pb
_chemical_formula_sum   'Ca1 Ru2 Pb1'
_cell_volume   77.69
_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
  Ca  Ca0  1  0.0  0.0  0.13  1.0
  Ru  Ru2  1  0.0  0.0  0.12  1.0
  Ru  Ru3  1  0.58  0.0  0.25  1.0
  Pb  Pb1  1  0.0  0.37  0.87  1.0

data_CaRu2Pb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.17
_cell_length_b   4.73
_cell_length_c   5.91
_cell_angle_alpha   113.59
_cell_angle_beta   105.54
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaRu2Pb
_chemical_formula_sum   'Ca1 Ru2 Pb1'
_cell_volume   77.69
_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
  Ca  Ca0  1  0.0  0.13  0.13  1.0
  Ru  Ru1  1  0.0  0.12  0.12  1.0
  Ru  Ru2  1  0.0  0.25  0.66  1.0
  Pb  Pb3  1  0.63  0.5  0.5  1.0

Ca Ru Ru Pb
Ca Ru Ru Pb 0 1 o o o 2 3 + o o 