data_Zr(AlV2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.95
_cell_length_b   4.05
_cell_length_c   9.56
_cell_angle_alpha   90.0
_cell_angle_beta   105.6
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr(AlV2)2
_chemical_formula_sum   'Zr2 Al4 V8'
_cell_volume   221.65
_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  0.85  0.03  0.09  1.0
  Zr  Zr13  1  0.53  0.01  0.12  1.0
  Al  Al0  1  0.0  0.01  0.23  1.0
  Al  Al1  1  0.37  0.03  0.98  1.0
  Al  Al2  1  0.72  0.01  0.0  1.0
  Al  Al3  1  0.65  0.03  0.21  1.0
  V  V4  1  0.73  0.01  0.23  1.0
  V  V5  1  0.64  0.03  0.98  1.0
  V  V6  1  0.77  0.01  0.52  1.0
  V  V7  1  0.61  0.03  0.69  1.0
  V  V8  1  0.49  0.01  0.91  1.0
  V  V9  1  0.89  0.03  0.3  1.0
  V  V10  1  0.81  0.01  0.37  1.0
  V  V11  1  0.57  0.03  0.84  1.0

data_Zr(AlV2)2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.05
_cell_length_b   5.95
_cell_length_c   9.56
_cell_angle_alpha   105.6
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Zr(AlV2)2
_chemical_formula_sum   'Zr2 Al4 V8'
_cell_volume   221.65
_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  0.49  0.84  0.52  1.0
  Al  Al1  2  0.49  0.03  0.4  1.0
  Al  Al2  2  0.49  0.31  0.63  1.0
  V  V3  2  0.49  0.05  0.62  1.0
  V  V4  2  0.49  0.08  0.91  1.0
  V  V5  2  0.49  0.12  0.76  1.0
  V  V6  2  0.49  0.8  0.31  1.0

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