data_AlV2Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.82
_cell_length_b   8.31
_cell_length_c   5.48
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlV2Si
_chemical_formula_sum   'Al4 V8 Si4'
_cell_volume   219.5
_cell_formula_units_Z   4
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  0.76  0.23  0.68  1.0
  Al  Al1  1  0.48  0.08  0.42  1.0
  Al  Al2  1  0.07  0.08  0.8  1.0
  Al  Al3  1  0.34  0.23  0.06  1.0
  V  V8  1  0.26  0.27  0.43  1.0
  V  V9  1  0.15  0.04  0.69  1.0
  V  V10  1  0.56  0.12  0.05  1.0
  V  V11  1  0.68  0.19  0.79  1.0
  V  V12  1  0.56  0.04  0.05  1.0
  V  V13  1  0.68  0.27  0.79  1.0
  V  V14  1  0.26  0.19  0.43  1.0
  V  V15  1  0.15  0.12  0.69  1.0
  Si  Si4  1  0.44  0.23  0.83  1.0
  Si  Si5  1  0.97  0.08  0.1  1.0
  Si  Si6  1  0.38  0.08  0.64  1.0
  Si  Si7  1  0.85  0.23  0.38  1.0

data_AlV2Si
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.82
_cell_length_b   5.48
_cell_length_c   8.31
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   AlV2Si
_chemical_formula_sum   'Al4 V8 Si4'
_cell_volume   219.5
_cell_formula_units_Z   4
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  0.16  0.06  0.42  1.0
  Al  Al1  2  0.43  0.32  0.58  1.0
  V  V2  2  0.24  0.95  0.38  1.0
  V  V3  2  0.24  0.95  0.46  1.0
  V  V4  2  0.35  0.69  0.62  1.0
  V  V5  2  0.35  0.69  0.54  1.0
  Si  Si6  2  0.06  0.36  0.42  1.0
  Si  Si7  2  0.47  0.9  0.42  1.0

Al Al Al Al V V V V V V V V Si Si Si Si
Al Al Al Al V V V V V V V V Si Si Si Si 0 7 o o o 0 9 o o o 0 15 o o o 1 14 o o o 1 10 o o o 1 15 o o o 2 5 o o o 2 11 o o o 2 13 - o + 3 6 o o o 3 12 o o - 3 13 - o o 4 10 o o o 4 15 - o o 5 11 o o o 5 14 o o o 6 8 o o o 6 13 o o o 7 9 o o o 7 12 o o o 8 13 o o o 9 12 o o o 10 15 - o o 11 14 o o o 13 15 o o o 