data_MgAlV2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.06
_cell_length_b   5.06
_cell_length_c   2.65
_cell_angle_alpha   92.67
_cell_angle_beta   92.67
_cell_angle_gamma   116.41
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgAlV2
_chemical_formula_sum   'Mg1 Al1 V2'
_cell_volume   60.47
_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
  Mg  Mg1  1  0.0  0.0  0.0  1.0
  Al  Al0  1  0.66  0.0  0.0  1.0
  V  V2  1  0.22  0.85  0.32  1.0
  V  V3  1  0.22  0.15  0.32  1.0

data_MgAlV2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.65
_cell_length_b   5.06
_cell_length_c   5.06
_cell_angle_alpha   116.41
_cell_angle_beta   92.67
_cell_angle_gamma   92.67
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgAlV2
_chemical_formula_sum   'Mg1 Al1 V2'
_cell_volume   60.47
_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
  Mg  Mg0  1  0.0  0.0  0.0  1.0
  Al  Al1  1  0.0  0.66  0.0  1.0
  V  V2  1  0.32  0.22  0.15  1.0
  V  V3  1  0.32  0.22  0.85  1.0

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