data_Sc2FeAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.42
_cell_length_b   5.42
_cell_length_c   5.42
_cell_angle_alpha   142.61
_cell_angle_beta   132.81
_cell_angle_gamma   61.7
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2FeAu
_chemical_formula_sum   'Sc2 Fe1 Au1'
_cell_volume   69.96
_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  Sc2  1  0.0  0.17  0.47  1.0
  Sc  Sc3  1  0.0  0.0  0.35  1.0
  Fe  Fe1  1  0.0  0.0  0.02  1.0
  Au  Au0  1  0.0  0.17  0.11  1.0

data_Sc2FeAu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.47
_cell_length_b   4.33
_cell_length_c   5.42
_cell_angle_alpha   113.59
_cell_angle_beta   108.7
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2FeAu
_chemical_formula_sum   'Sc2 Fe1 Au1'
_cell_volume   69.96
_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  0.35  0.35  1.0
  Sc  Sc1  1  0.83  0.3  0.3  1.0
  Fe  Fe2  1  0.0  0.02  0.02  1.0
  Au  Au3  1  0.83  0.94  0.94  1.0

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