data_ZrV2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.17
_cell_length_b   5.17
_cell_length_c   5.17
_cell_angle_alpha   141.62
_cell_angle_beta   128.03
_cell_angle_gamma   66.42
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrV2Au
_chemical_formula_sum   'Zr1 V2 Au1'
_cell_volume   66.62
_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
  Zr  Zr3  1  0.0  0.0  0.2  1.0
  V  V1  1  0.0  0.0  0.23  1.0
  V  V2  1  0.7  0.0  0.99  1.0
  Au  Au0  1  0.0  0.27  0.22  1.0

data_ZrV2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.4
_cell_length_b   4.53
_cell_length_c   5.17
_cell_angle_alpha   115.98
_cell_angle_beta   109.19
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrV2Au
_chemical_formula_sum   'Zr1 V2 Au1'
_cell_volume   66.62
_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
  Zr  Zr0  1  0.0  0.2  0.2  1.0
  V  V1  1  0.0  0.23  0.23  1.0
  V  V2  1  0.0  0.99  0.29  1.0
  Au  Au3  1  0.73  0.96  0.96  1.0

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