data_Al3VSi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.07
_cell_length_b   7.07
_cell_length_c   3.59
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   149.45
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al3VSi2
_chemical_formula_sum   'Al3 V1 Si2'
_cell_volume   91.23
_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  0.86  0.49  0.8  1.0
  Al  Al1  1  0.86  0.51  0.8  1.0
  Al  Al2  1  0.0  0.0  0.0  1.0
  V  V5  1  0.86  0.0  0.8  1.0
  Si  Si3  1  0.86  0.1  0.0  1.0
  Si  Si4  1  0.86  0.9  0.0  1.0

data_Al3VSi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.59
_cell_length_b   3.73
_cell_length_c   7.07
_cell_angle_alpha   105.28
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al3VSi2
_chemical_formula_sum   'Al3 V1 Si2'
_cell_volume   91.23
_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  0.0  0.0  1.0
  Al  Al1  1  0.8  0.49  0.35  1.0
  Al  Al2  1  0.8  0.51  0.37  1.0
  V  V3  1  0.8  0.0  0.86  1.0
  Si  Si4  1  -0.0  0.1  0.96  1.0
  Si  Si5  1  0.0  0.9  0.76  1.0

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