data_ScRe2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.9
_cell_length_b   4.9
_cell_length_c   4.9
_cell_angle_alpha   132.76
_cell_angle_beta   126.67
_cell_angle_gamma   73.97
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScRe2Au
_chemical_formula_sum   'Sc1 Re2 Au1'
_cell_volume   67.46
_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  0.98  1.0
  Re  Re1  1  0.0  0.0  0.66  1.0
  Re  Re2  1  0.0  0.2  0.1  1.0
  Au  Au0  1  0.96  0.0  0.9  1.0

data_ScRe2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.92
_cell_length_b   4.4
_cell_length_c   4.9
_cell_angle_alpha   116.66
_cell_angle_beta   113.62
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScRe2Au
_chemical_formula_sum   'Sc1 Re2 Au1'
_cell_volume   67.46
_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  0.02  0.02  0.02  1.0
  Re  Re1  1  0.34  0.34  0.34  1.0
  Re  Re2  1  0.9  0.1  0.1  1.0
  Au  Au3  1  0.06  0.1  0.06  1.0

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