data_MnRuPb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.2
_cell_length_b   7.2
_cell_length_c   7.2
_cell_angle_alpha   31.55
_cell_angle_beta   31.55
_cell_angle_gamma   31.55
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnRuPb2
_chemical_formula_sum   'Mn1 Ru1 Pb2'
_cell_volume   90.9
_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
  Mn  Mn0  1  0.0  0.0  0.01  1.0
  Ru  Ru3  1  0.0  0.0  0.59  1.0
  Pb  Pb1  1  0.0  0.0  0.55  1.0
  Pb  Pb2  1  0.0  0.0  0.64  1.0

data_MnRuPb2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.78
_cell_length_b   3.92
_cell_length_c   7.2
_cell_angle_alpha   90.0
_cell_angle_beta   108.3
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MnRuPb2
_chemical_formula_sum   'Mn2 Ru2 Pb4'
_cell_volume   181.8
_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
  Mn  Mn0  2  -0.0  0.0  0.99  1.0
  Ru  Ru1  2  -0.0  0.0  0.41  1.0
  Pb  Pb2  2  -0.0  0.0  0.36  1.0
  Pb  Pb3  2  -0.0  0.0  0.45  1.0

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