data_Zr(Al2V)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.87
_cell_length_b   2.87
_cell_length_c   32.16
_cell_angle_alpha   93.56
_cell_angle_beta   93.56
_cell_angle_gamma   59.89
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr(Al2V)2
_chemical_formula_sum   'Zr2 Al8 V4'
_cell_volume   228.78
_cell_formula_units_Z   2
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  Zr12  1  0.83  0.0  0.71  1.0
  Zr  Zr13  1  0.83  0.0  0.37  1.0
  Al  Al0  1  0.47  0.0  0.25  1.0
  Al  Al1  1  0.2  0.0  0.83  1.0
  Al  Al2  1  0.18  0.0  0.88  1.0
  Al  Al3  1  0.49  0.0  0.2  1.0
  Al  Al4  1  0.54  0.0  0.51  1.0
  Al  Al5  1  0.13  0.0  0.56  1.0
  Al  Al6  1  0.09  0.0  0.87  1.0
  Al  Al7  1  0.57  0.0  0.2  1.0
  V  V8  1  0.87  0.0  0.68  1.0
  V  V9  1  0.8  0.0  0.39  1.0
  V  V10  1  0.91  0.0  0.33  1.0
  V  V11  1  0.76  0.0  0.74  1.0

data_Zr(Al2V)2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   2.87
_cell_length_b   2.87
_cell_length_c   32.11
_cell_angle_alpha   88.44
_cell_angle_beta   87.44
_cell_angle_gamma   60.05
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Zr(Al2V)2
_chemical_formula_sum   'Zr2 Al8 V4'
_cell_volume   228.78
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.0  0.17  0.33  1.0
  Al  Al1  2  0.0  0.0  0.84  1.0
  Al  Al2  2  0.0  0.07  0.79  1.0
  Al  Al3  2  0.0  0.08  0.16  1.0
  Al  Al4  2  0.0  0.27  0.53  1.0
  V  V5  2  0.0  0.11  0.35  1.0
  V  V6  2  0.0  0.28  0.3  1.0

Zr Zr Al Al Al Al Al Al Al Al V V V V
Zr Zr Al Al Al Al Al Al Al Al V V V V 0 10 o o o 0 13 o o o 1 11 o o o 1 12 o o o 2 9 o o o 2 5 o o o 3 8 o o o 3 4 o o o 4 8 o o o 5 9 o o o 6 7 o o o 6 7 + o o 