data_Cr2RuPb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.03
_cell_length_b   5.03
_cell_length_c   5.03
_cell_angle_alpha   135.88
_cell_angle_beta   135.88
_cell_angle_gamma   64.17
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr2RuPb
_chemical_formula_sum   'Cr2 Ru1 Pb1'
_cell_volume   60.74
_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
  Cr  Cr0  1  0.89  0.0  0.13  1.0
  Cr  Cr1  1  0.0  0.89  0.13  1.0
  Ru  Ru3  1  0.0  0.0  0.0  1.0
  Pb  Pb2  1  0.0  0.0  0.26  1.0

data_Cr2RuPb
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.34
_cell_length_b   5.34
_cell_length_c   5.03
_cell_angle_alpha   90.0
_cell_angle_beta   122.08
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Cr2RuPb
_chemical_formula_sum   'Cr4 Ru2 Pb2'
_cell_volume   121.48
_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
  Cr  Cr0  4  0.06  0.06  0.24  1.0
  Ru  Ru1  2  0.0  0.0  0.0  1.0
  Pb  Pb2  2  0.0  0.0  0.26  1.0

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