data_InPd2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.46
_cell_length_b   5.46
_cell_length_c   5.46
_cell_angle_alpha   148.95
_cell_angle_beta   128.27
_cell_angle_gamma   61.57
_symmetry_Int_Tables_number   1
_chemical_formula_structural   InPd2Ru
_chemical_formula_sum   'In1 Pd2 Ru1'
_cell_volume   65.14
_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
  In  In0  1  0.0  0.38  0.34  1.0
  Pd  Pd1  1  0.0  0.0  0.34  1.0
  Pd  Pd2  1  0.46  0.0  0.38  1.0
  Ru  Ru3  1  0.0  0.0  0.68  1.0

data_InPd2Ru
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.92
_cell_length_b   4.76
_cell_length_c   5.46
_cell_angle_alpha   115.87
_cell_angle_beta   105.53
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   InPd2Ru
_chemical_formula_sum   'In1 Pd2 Ru1'
_cell_volume   65.14
_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
  In  In0  1  0.62  0.96  0.96  1.0
  Pd  Pd1  1  0.0  0.34  0.34  1.0
  Pd  Pd2  1  0.0  0.38  0.92  1.0
  Ru  Ru3  1  0.0  0.68  0.68  1.0

In Pd Pd Ru
In Pd Pd Ru 0 3 o + o 0 3 o o - 0 2 o o o 0 2 o + + 0 2 - o - 0 1 o o o 1 3 o o o 1 2 o o o 2 2 o + + 2 3 + o o 