data_ScRuPb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.75
_cell_length_b   5.75
_cell_length_c   5.75
_cell_angle_alpha   144.8
_cell_angle_beta   124.49
_cell_angle_gamma   67.46
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScRuPb2
_chemical_formula_sum   'Sc1 Ru1 Pb2'
_cell_volume   89.0
_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
  Sc  Sc3  1  0.0  0.0  0.0  1.0
  Ru  Ru2  1  0.0  0.0  0.78  1.0
  Pb  Pb0  1  0.0  0.68  0.17  1.0
  Pb  Pb1  1  0.74  0.0  0.61  1.0

data_ScRuPb2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.48
_cell_length_b   5.35
_cell_length_c   5.75
_cell_angle_alpha   117.76
_cell_angle_beta   107.6
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScRuPb2
_chemical_formula_sum   'Sc1 Ru1 Pb2'
_cell_volume   89.0
_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
  Sc  Sc0  1  0.0  0.0  0.0  1.0
  Ru  Ru1  1  0.0  0.78  0.78  1.0
  Pb  Pb2  1  0.0  0.61  0.87  1.0
  Pb  Pb3  1  0.32  0.49  0.49  1.0

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