data_TePd2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.96
_cell_length_b   4.96
_cell_length_c   4.64
_cell_angle_alpha   98.8
_cell_angle_beta   98.8
_cell_angle_gamma   37.06
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TePd2Ru
_chemical_formula_sum   'Te1 Pd2 Ru1'
_cell_volume   67.93
_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
  Te  Te3  1  0.33  0.0  0.29  1.0
  Pd  Pd0  1  0.87  0.0  0.48  1.0
  Pd  Pd1  1  0.79  0.0  0.1  1.0
  Ru  Ru2  1  0.0  0.0  0.0  1.0

data_TePd2Ru
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.15
_cell_length_b   4.64
_cell_length_c   4.96
_cell_angle_alpha   98.8
_cell_angle_beta   108.53
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TePd2Ru
_chemical_formula_sum   'Te1 Pd2 Ru1'
_cell_volume   67.93
_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
  Te  Te0  1  0.0  0.29  0.33  1.0
  Ru  Ru1  1  0.0  0.0  0.0  1.0
  Pd  Pd2  1  0.0  0.1  0.79  1.0
  Pd  Pd3  1  0.0  0.48  0.87  1.0

Te Pd Pd Ru
Te Pd Pd Ru 0 3 o o o 1 2 o o o 2 3 + o o 