data_Zr3Al3V2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.86
_cell_length_b   6.86
_cell_length_c   3.65
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr3Al3V2
_chemical_formula_sum   'Zr3 Al3 V2'
_cell_volume   148.85
_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  Zr5  1  0.77  0.0  0.83  1.0
  Zr  Zr6  1  0.61  0.4  0.83  1.0
  Zr  Zr7  1  0.04  0.54  0.83  1.0
  Al  Al0  1  0.2  0.0  0.0  1.0
  Al  Al1  1  0.4  0.51  0.0  1.0
  Al  Al2  1  0.83  0.43  0.0  1.0
  V  V3  1  0.0  0.96  0.0  1.0
  V  V4  1  0.43  0.98  0.0  1.0

data_Zr3Al3V2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.65
_cell_length_b   6.86
_cell_length_c   6.86
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr3Al3V2
_chemical_formula_sum   'Zr3 Al3 V2'
_cell_volume   148.85
_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  0.83  0.04  0.54  1.0
  Zr  Zr1  1  0.83  0.61  0.4  1.0
  Zr  Zr2  1  0.83  0.77  0.0  1.0
  Al  Al3  1  -0.0  0.83  0.43  1.0
  Al  Al4  1  0.0  0.2  0.0  1.0
  Al  Al5  1  0.0  0.4  0.51  1.0
  V  V6  1  -0.0  -0.0  0.96  1.0
  V  V7  1  -0.0  0.43  0.98  1.0

Zr Zr Zr Al Al Al V V
Zr Zr Zr Al Al Al V V 0 6 + - + 1 5 o o + 1 4 o o + 2 5 - o + 3 6 o - o 3 7 o - o 