data_V3Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.15
_cell_length_b   5.15
_cell_length_c   5.15
_cell_angle_alpha   117.18
_cell_angle_beta   117.18
_cell_angle_gamma   117.18
_symmetry_Int_Tables_number   1
_chemical_formula_structural   V3Au
_chemical_formula_sum   'V3 Au1'
_cell_volume   58.4
_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
  V  V1  1  0.8  0.73  0.87  1.0
  V  V2  1  0.2  0.73  0.87  1.0
  V  V3  1  0.0  0.54  0.87  1.0
  Au  Au0  1  0.0  0.0  0.0  1.0

data_V3Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.62
_cell_length_b   5.15
_cell_length_c   5.15
_cell_angle_alpha   117.18
_cell_angle_beta   99.78
_cell_angle_gamma   99.78
_symmetry_Int_Tables_number   1
_chemical_formula_structural   V3Au
_chemical_formula_sum   'V3 Au1'
_cell_volume   58.4
_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
  V  V0  1  0.87  0.07  0.14  1.0
  V  V1  1  0.87  0.68  0.14  1.0
  V  V2  1  0.87  0.87  0.34  1.0
  Au  Au3  1  0.0  0.0  0.0  1.0

V V V Au
V V V Au 0 3 + + + 1 2 o o o 