data_Al2VCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.86
_cell_length_b   4.86
_cell_length_c   2.83
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   102.45
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2VCl
_chemical_formula_sum   'Al2 V1 Cl1'
_cell_volume   65.24
_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  0.52  0.11  0.42  1.0
  Al  Al1  1  0.52  0.89  0.42  1.0
  V  V3  1  0.04  0.0  0.0  1.0
  Cl  Cl2  1  0.0  0.0  0.0  1.0

data_Al2VCl
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.83
_cell_length_b   4.86
_cell_length_c   4.86
_cell_angle_alpha   102.45
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2VCl
_chemical_formula_sum   'Al2 V1 Cl1'
_cell_volume   65.24
_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  0.42  0.52  0.11  1.0
  Al  Al1  1  0.42  0.52  0.89  1.0
  V  V2  1  0.0  0.04  0.0  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

Al Al V Cl
Al Al V Cl 0 1 o - o 2 3 o o o 