data_ScPd2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.97
_cell_length_b   4.97
_cell_length_c   4.97
_cell_angle_alpha   133.35
_cell_angle_beta   129.6
_cell_angle_gamma   71.11
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScPd2Au
_chemical_formula_sum   'Sc1 Pd2 Au1'
_cell_volume   67.17
_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
  Sc  Sc3  1  0.0  0.0  0.0  1.0
  Pd  Pd1  1  0.0  0.11  0.06  1.0
  Pd  Pd2  1  0.97  0.0  0.98  1.0
  Au  Au0  1  0.0  0.0  0.04  1.0

data_ScPd2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.93
_cell_length_b   4.23
_cell_length_c   4.97
_cell_angle_alpha   115.2
_cell_angle_beta   113.33
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScPd2Au
_chemical_formula_sum   'Sc1 Pd2 Au1'
_cell_volume   67.17
_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
  Sc  Sc0  1  0.0  0.0  0.0  1.0
  Pd  Pd1  1  0.94  0.05  0.05  1.0
  Pd  Pd2  1  0.99  0.02  0.99  1.0
  Au  Au3  1  0.96  0.96  0.96  1.0

Sc Pd Pd Au
Sc Pd Pd Au 0 2 - o - 0 1 o o o 0 3 o o o 1 2 - o - 2 3 + o + 