data_VIr2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.73
_cell_length_b   2.73
_cell_length_c   9.33
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   117.14
_symmetry_Int_Tables_number   1
_chemical_formula_structural   VIr2Au
_chemical_formula_sum   'V1 Ir2 Au1'
_cell_volume   62.02
_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  V3  1  0.0  0.0  0.0  1.0
  Ir  Ir1  1  0.43  0.0  0.26  1.0
  Ir  Ir2  1  0.43  0.0  0.07  1.0
  Au  Au0  1  0.0  0.0  0.66  1.0

data_VIr2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.73
_cell_length_b   2.73
_cell_length_c   9.33
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   117.14
_symmetry_Int_Tables_number   1
_chemical_formula_structural   VIr2Au
_chemical_formula_sum   'V1 Ir2 Au1'
_cell_volume   62.02
_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  0.0  0.0  0.0  1.0
  Ir  Ir1  1  0.43  0.0  0.07  1.0
  Ir  Ir2  1  0.43  0.0  0.26  1.0
  Au  Au3  1  0.0  0.0  0.66  1.0

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