data_ScV2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.36
_cell_length_b   5.36
_cell_length_c   2.81
_cell_angle_alpha   99.4
_cell_angle_beta   99.4
_cell_angle_gamma   120.28
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScV2Au
_chemical_formula_sum   'Sc1 V2 Au1'
_cell_volume   65.82
_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  Sc1  1  0.0  0.0  0.0  1.0
  V  V2  1  0.87  0.33  0.33  1.0
  V  V3  1  0.87  0.67  0.33  1.0
  Au  Au0  1  0.67  0.0  0.0  1.0

data_ScV2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.81
_cell_length_b   5.15
_cell_length_c   5.36
_cell_angle_alpha   115.27
_cell_angle_beta   99.4
_cell_angle_gamma   101.81
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScV2Au
_chemical_formula_sum   'Sc1 V2 Au1'
_cell_volume   65.82
_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
  V  V1  1  0.0  0.67  0.55  1.0
  V  V2  1  0.65  0.33  0.2  1.0
  Au  Au3  1  -0.0  0.0  0.67  1.0

Sc V V Au