data_Al2InB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.85
_cell_length_b   3.02
_cell_length_c   7.44
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2InB
_chemical_formula_sum   'Al2 In1 B1'
_cell_volume   64.06
_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  0.43  0.51  0.14  1.0
  Al  Al1  1  0.43  0.51  0.3  1.0
  In  In3  1  0.0  0.0  0.72  1.0
  B  B2  1  0.0  0.0  0.0  1.0

data_Al2InB
_symmetry_space_group_name_H-M   Pm
_cell_length_a   2.85
_cell_length_b   3.02
_cell_length_c   7.44
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Al2InB
_chemical_formula_sum   'Al2 In1 B1'
_cell_volume   64.06
_cell_formula_units_Z   1
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  1  0.43  0.5  0.14  1.0
  Al  Al1  1  0.43  0.5  0.3  1.0
  In  In2  1  0.0  0.0  0.72  1.0
  B  B3  1  0.0  0.0  0.0  1.0

Al Al In B
Al Al In B 0 1 o o o 0 3 + + o 0 3 + o o 0 3 o + o 0 3 o o o 2 3 o o + 