data_ScFe2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.01
_cell_length_b   5.01
_cell_length_c   5.01
_cell_angle_alpha   139.73
_cell_angle_beta   130.03
_cell_angle_gamma   66.03
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScFe2Au
_chemical_formula_sum   'Sc1 Fe2 Au1'
_cell_volume   61.47
_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  0.33  1.0
  Fe  Fe1  1  0.0  0.0  0.39  1.0
  Fe  Fe2  1  0.0  0.12  0.92  1.0
  Au  Au0  1  0.73  0.0  0.18  1.0

data_ScFe2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.45
_cell_length_b   4.24
_cell_length_c   5.01
_cell_angle_alpha   114.98
_cell_angle_beta   110.14
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScFe2Au
_chemical_formula_sum   'Sc1 Fe2 Au1'
_cell_volume   61.47
_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  0.33  0.33  1.0
  Fe  Fe1  1  0.0  0.39  0.39  1.0
  Fe  Fe2  1  0.88  0.8  0.8  1.0
  Au  Au3  1  0.0  0.18  0.45  1.0

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