data_VCr2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.65
_cell_length_b   4.65
_cell_length_c   4.65
_cell_angle_alpha   131.89
_cell_angle_beta   131.89
_cell_angle_gamma   70.41
_symmetry_Int_Tables_number   1
_chemical_formula_structural   VCr2Au
_chemical_formula_sum   'V1 Cr2 Au1'
_cell_volume   54.47
_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
  V  V3  1  0.0  0.0  0.0  1.0
  Cr  Cr1  1  0.0  0.89  0.9  1.0
  Cr  Cr2  1  0.89  0.0  0.9  1.0
  Au  Au0  1  0.0  0.0  0.8  1.0

data_VCr2Au
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.36
_cell_length_b   5.36
_cell_length_c   4.65
_cell_angle_alpha   90.0
_cell_angle_beta   125.2
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   VCr2Au
_chemical_formula_sum   'V2 Cr4 Au2'
_cell_volume   108.94
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Cr  Cr1  4  0.05  0.05  0.0  1.0
  Au  Au2  2  0.0  0.0  0.8  1.0

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