data_AlVSb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.28
_cell_length_b   3.28
_cell_length_c   7.88
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   94.31
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlVSb2
_chemical_formula_sum   'Al1 V1 Sb2'
_cell_volume   84.49
_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
  V  V3  1  0.0  0.0  0.94  1.0
  Sb  Sb1  1  0.23  0.0  0.24  1.0
  Sb  Sb2  1  0.23  0.0  0.64  1.0

data_AlVSb2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.28
_cell_length_b   3.28
_cell_length_c   7.88
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   94.31
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlVSb2
_chemical_formula_sum   'Al1 V1 Sb2'
_cell_volume   84.49
_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
  V  V1  1  0.0  0.0  0.94  1.0
  Sb  Sb2  1  0.23  0.0  0.24  1.0
  Sb  Sb3  1  0.23  0.0  0.64  1.0

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