data_Al2VCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.21
_cell_length_b   5.21
_cell_length_c   4.83
_cell_angle_alpha   104.8
_cell_angle_beta   104.8
_cell_angle_gamma   31.75
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2VCl
_chemical_formula_sum   'Al2 V1 Cl1'
_cell_volume   66.66
_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  0.29  0.0  0.37  1.0
  Al  Al1  1  0.58  0.0  0.38  1.0
  V  V3  1  0.45  0.0  0.95  1.0
  Cl  Cl2  1  0.8  0.0  0.29  1.0

data_Al2VCl
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.85
_cell_length_b   4.83
_cell_length_c   5.21
_cell_angle_alpha   104.8
_cell_angle_beta   105.88
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2VCl
_chemical_formula_sum   'Al2 V1 Cl1'
_cell_volume   66.66
_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  0.37  0.29  1.0
  Al  Al1  1  0.0  0.38  0.58  1.0
  V  V2  1  0.0  0.95  0.45  1.0
  Cl  Cl3  1  0.0  0.29  0.8  1.0

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