data_VCr2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.7
_cell_length_b   3.92
_cell_length_c   5.4
_cell_angle_alpha   90.0
_cell_angle_beta   100.11
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   VCr2Au
_chemical_formula_sum   'V1 Cr2 Au1'
_cell_volume   56.27
_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  0.76  0.96  0.28  1.0
  Cr  Cr2  1  0.99  0.96  0.04  1.0
  Au  Au0  1  0.53  0.0  0.66  1.0

data_VCr2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.7
_cell_length_b   3.92
_cell_length_c   5.4
_cell_angle_alpha   90.0
_cell_angle_beta   100.11
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   VCr2Au
_chemical_formula_sum   'V1 Cr2 Au1'
_cell_volume   56.27
_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
  Cr  Cr1  1  0.76  0.96  0.28  1.0
  Cr  Cr2  1  0.99  0.96  0.04  1.0
  Au  Au3  1  0.53  0.0  0.66  1.0

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