data_BaAlSb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.72
_cell_length_b   5.55
_cell_length_c   6.09
_cell_angle_alpha   90.0
_cell_angle_beta   92.23
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaAlSb2
_chemical_formula_sum   'Ba1 Al1 Sb2'
_cell_volume   125.55
_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  0.95  0.78  0.77  1.0
  Al  Al0  1  0.09  0.0  0.61  1.0
  Sb  Sb2  1  0.86  0.0  0.03  1.0
  Sb  Sb3  1  0.79  0.78  0.79  1.0

data_BaAlSb2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.72
_cell_length_b   5.55
_cell_length_c   6.09
_cell_angle_alpha   90.0
_cell_angle_beta   92.23
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaAlSb2
_chemical_formula_sum   'Ba1 Al1 Sb2'
_cell_volume   125.55
_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  0.95  0.78  0.77  1.0
  Al  Al1  1  0.09  0.0  0.61  1.0
  Sb  Sb2  1  0.79  0.78  0.79  1.0
  Sb  Sb3  1  0.86  0.0  0.03  1.0

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