data_Mg2RuPb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.36
_cell_length_b   3.44
_cell_length_c   6.75
_cell_angle_alpha   90.0
_cell_angle_beta   91.24
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2RuPb
_chemical_formula_sum   'Mg2 Ru1 Pb1'
_cell_volume   78.17
_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
  Mg  Mg0  1  0.67  0.72  0.34  1.0
  Mg  Mg1  1  0.55  0.72  0.41  1.0
  Ru  Ru3  1  0.0  0.0  0.0  1.0
  Pb  Pb2  1  0.93  0.0  0.38  1.0

data_Mg2RuPb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.36
_cell_length_b   3.44
_cell_length_c   6.75
_cell_angle_alpha   90.0
_cell_angle_beta   91.24
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2RuPb
_chemical_formula_sum   'Mg2 Ru1 Pb1'
_cell_volume   78.17
_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
  Mg  Mg0  1  0.55  0.72  0.41  1.0
  Mg  Mg1  1  0.67  0.72  0.34  1.0
  Ru  Ru2  1  0.0  0.0  0.0  1.0
  Pb  Pb3  1  0.93  0.0  0.38  1.0

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