data_AlB2Sb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.03
_cell_length_b   3.8
_cell_length_c   3.8
_cell_angle_alpha   73.5
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlB2Sb
_chemical_formula_sum   'Al1 B2 Sb1'
_cell_volume   55.73
_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  0.06  1.0
  B  B1  1  0.02  0.0  0.25  1.0
  B  B2  1  0.0  0.0  0.22  1.0
  Sb  Sb3  1  0.02  0.0  0.61  1.0

data_AlB2Sb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.8
_cell_length_b   3.8
_cell_length_c   4.03
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   106.5
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlB2Sb
_chemical_formula_sum   'Al1 B2 Sb1'
_cell_volume   55.73
_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  0.94  0.0  1.0
  B  B1  1  0.0  0.75  0.98  1.0
  B  B2  1  0.0  0.78  0.0  1.0
  Sb  Sb3  1  0.0  0.39  0.98  1.0

Al B B Sb
Al B B Sb 0 2 o o o 0 1 o o o 1 2 o o o 1 3 o o o 2 3 o o o 