data_Al2BiB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.0
_cell_length_b   5.0
_cell_length_c   5.0
_cell_angle_alpha   127.62
_cell_angle_beta   127.62
_cell_angle_gamma   77.24
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2BiB
_chemical_formula_sum   'Al2 Bi1 B1'
_cell_volume   76.04
_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  0.91  1.0
  Al  Al1  1  0.0  0.21  0.95  1.0
  Bi  Bi3  1  0.21  0.0  0.95  1.0
  B  B2  1  0.0  0.0  0.0  1.0

data_Al2BiB
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.41
_cell_length_b   4.41
_cell_length_c   5.0
_cell_angle_alpha   116.19
_cell_angle_beta   116.19
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2BiB
_chemical_formula_sum   'Al2 Bi1 B1'
_cell_volume   76.04
_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  0.09  0.0  0.09  1.0
  Al  Al1  1  0.25  0.21  0.25  1.0
  Bi  Bi2  1  0.05  0.0  0.25  1.0
  B  B3  1  0.0  0.0  0.0  1.0

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