data_Ba2AlSb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.15
_cell_length_b   6.15
_cell_length_c   3.93
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   103.07
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2AlSb
_chemical_formula_sum   'Ba2 Al1 Sb1'
_cell_volume   145.11
_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
  Ba  Ba1  1  0.91  0.41  0.97  1.0
  Ba  Ba2  1  0.91  0.59  0.97  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  Sb  Sb3  1  0.83  0.0  0.0  1.0

data_Ba2AlSb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.93
_cell_length_b   6.15
_cell_length_c   6.15
_cell_angle_alpha   103.07
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2AlSb
_chemical_formula_sum   'Ba2 Al1 Sb1'
_cell_volume   145.11
_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
  Ba  Ba0  1  0.97  0.91  0.41  1.0
  Ba  Ba1  1  0.97  0.91  0.59  1.0
  Al  Al2  1  0.0  0.0  0.0  1.0
  Sb  Sb3  1  0.0  0.83  0.0  1.0

Ba Ba Al Sb
Ba Ba Al Sb 0 1 o o o 2 3 - o o 