data_Al2VB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.46
_cell_length_b   4.46
_cell_length_c   4.55
_cell_angle_alpha   115.76
_cell_angle_beta   115.76
_cell_angle_gamma   40.05
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2VB
_chemical_formula_sum   'Al2 V1 B1'
_cell_volume   51.57
_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  0.32  0.0  0.86  1.0
  Al  Al1  1  0.19  0.0  0.14  1.0
  V  V3  1  0.28  0.0  0.54  1.0
  B  B2  1  0.89  0.0  0.54  1.0

data_Al2VB
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.05
_cell_length_b   4.46
_cell_length_c   4.55
_cell_angle_alpha   115.76
_cell_angle_beta   90.0
_cell_angle_gamma   110.03
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2VB
_chemical_formula_sum   'Al2 V1 B1'
_cell_volume   51.57
_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  0.68  0.14  1.0
  Al  Al1  1  0.0  0.81  0.86  1.0
  V  V2  1  0.0  0.72  0.46  1.0
  B  B3  1  0.0  0.11  0.46  1.0

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