data_AlV2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.2
_cell_length_b   5.2
_cell_length_c   6.71
_cell_angle_alpha   104.77
_cell_angle_beta   104.77
_cell_angle_gamma   29.02
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlV2
_chemical_formula_sum   'Al2 V4'
_cell_volume   85.07
_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
  Al  Al0  1  0.54  0.0  0.48  1.0
  Al  Al1  1  0.77  0.0  1.0  1.0
  V  V2  1  0.35  0.0  0.32  1.0
  V  V3  1  0.47  0.0  0.16  1.0
  V  V4  1  0.84  0.0  0.32  1.0
  V  V5  1  0.96  0.0  0.16  1.0

data_AlV2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   2.61
_cell_length_b   5.2
_cell_length_c   6.71
_cell_angle_alpha   104.77
_cell_angle_beta   90.0
_cell_angle_gamma   104.51
_symmetry_Int_Tables_number   2
_chemical_formula_structural   AlV2
_chemical_formula_sum   'Al2 V4'
_cell_volume   85.07
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.0  0.11  0.26  1.0
  V  V1  2  0.0  0.18  0.58  1.0
  V  V2  2  0.0  0.31  0.42  1.0

Al Al V V V V
Al Al V V V V 0 2 o o o 1 5 o o + 2 3 o o o 4 5 o o o 