data_AlV2Zn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.87
_cell_length_b   4.87
_cell_length_c   4.87
_cell_angle_alpha   137.09
_cell_angle_beta   134.64
_cell_angle_gamma   64.22
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlV2Zn
_chemical_formula_sum   'Al1 V2 Zn1'
_cell_volume   55.28
_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
  Al  Al0  1  0.0  0.0  0.0  1.0
  V  V1  1  0.78  0.0  0.06  1.0
  V  V2  1  0.0  0.88  0.06  1.0
  Zn  Zn3  1  0.0  0.0  0.13  1.0

data_AlV2Zn
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.56
_cell_length_b   3.76
_cell_length_c   4.87
_cell_angle_alpha   112.68
_cell_angle_beta   111.46
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlV2Zn
_chemical_formula_sum   'Al1 V2 Zn1'
_cell_volume   55.28
_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
  Al  Al0  1  0.0  0.0  0.0  1.0
  V  V1  1  0.72  0.94  0.72  1.0
  V  V2  1  0.94  0.82  0.82  1.0
  Zn  Zn3  1  0.87  0.87  0.87  1.0

Al V V Zn
Al V V Zn 0 3 o o o 1 2 + - o 1 3 + o o 2 3 o + o 