data_Ca2RuPb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.55
_cell_length_b   3.55
_cell_length_c   8.51
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2RuPb
_chemical_formula_sum   'Ca2 Ru1 Pb1'
_cell_volume   107.07
_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  0.77  0.77  0.91  1.0
  Ca  Ca1  1  0.0  0.0  0.58  1.0
  Ru  Ru3  1  0.0  0.0  0.06  1.0
  Pb  Pb2  1  0.77  0.77  0.73  1.0

data_Ca2RuPb
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.02
_cell_length_b   5.02
_cell_length_c   8.51
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ca2RuPb
_chemical_formula_sum   'Ca4 Ru2 Pb2'
_cell_volume   214.14
_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
  Ca  Ca0  2  0.0  0.0  0.58  1.0
  Ca  Ca1  2  0.27  0.5  0.91  1.0
  Ru  Ru2  2  0.0  0.0  0.06  1.0
  Pb  Pb3  2  0.27  0.5  0.73  1.0

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