data_Zr2AlV3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.15
_cell_length_b   5.15
_cell_length_c   8.89
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2AlV3
_chemical_formula_sum   'Zr4 Al2 V6'
_cell_volume   204.6
_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  Zr8  1  0.0  0.98  0.98  1.0
  Zr  Zr9  1  0.58  0.49  0.54  1.0
  Zr  Zr10  1  0.58  0.49  0.91  1.0
  Zr  Zr11  1  0.0  0.98  0.36  1.0
  Al  Al0  1  0.0  0.0  0.45  1.0
  Al  Al1  1  0.0  0.0  0.0  1.0
  V  V2  1  0.79  0.79  0.67  1.0
  V  V3  1  0.58  0.89  0.67  1.0
  V  V4  1  0.36  0.79  0.67  1.0
  V  V5  1  0.78  0.68  0.22  1.0
  V  V6  1  0.0  0.57  0.22  1.0
  V  V7  1  0.22  0.68  0.22  1.0

data_Zr2AlV3
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.15
_cell_length_b   5.15
_cell_length_c   8.89
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2AlV3
_chemical_formula_sum   'Zr4 Al2 V6'
_cell_volume   204.6
_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  Zr0  1  0.0  0.98  0.36  1.0
  Zr  Zr1  1  0.0  0.98  0.98  1.0
  Zr  Zr2  1  0.58  0.49  0.54  1.0
  Zr  Zr3  1  0.58  0.49  0.91  1.0
  Al  Al4  1  0.0  0.0  0.0  1.0
  Al  Al5  1  0.0  0.0  0.45  1.0
  V  V6  1  0.0  0.57  0.22  1.0
  V  V7  1  0.22  0.68  0.22  1.0
  V  V8  1  0.36  0.79  0.67  1.0
  V  V9  1  0.58  0.89  0.67  1.0
  V  V10  1  0.78  0.68  0.22  1.0
  V  V11  1  0.79  0.79  0.67  1.0

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