data_Zr4Al2V
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.17
_cell_length_b   3.17
_cell_length_c   16.88
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr4Al2V
_chemical_formula_sum   'Zr4 Al2 V1'
_cell_volume   146.78
_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  0.83  0.18  1.0
  Zr  Zr4  1  0.58  0.91  0.7  1.0
  Zr  Zr5  1  0.0  0.83  0.87  1.0
  Zr  Zr6  1  0.58  0.91  0.02  1.0
  Al  Al0  1  0.0  0.83  0.03  1.0
  Al  Al1  1  0.58  0.91  0.85  1.0
  V  V2  1  0.0  0.0  0.0  1.0

data_Zr4Al2V
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.17
_cell_length_b   3.17
_cell_length_c   16.88
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr4Al2V
_chemical_formula_sum   'Zr4 Al2 V1'
_cell_volume   146.78
_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  0.83  0.18  1.0
  Zr  Zr1  1  0.0  0.83  0.87  1.0
  Zr  Zr2  1  0.58  0.91  0.02  1.0
  Zr  Zr3  1  0.58  0.91  0.7  1.0
  Al  Al4  1  0.0  0.83  0.03  1.0
  Al  Al5  1  0.58  0.91  0.85  1.0
  V  V6  1  0.0  0.0  0.0  1.0

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