data_TaAlSb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.22
_cell_length_b   5.65
_cell_length_c   5.65
_cell_angle_alpha   39.87
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaAlSb2
_chemical_formula_sum   'Ta1 Al1 Sb2'
_cell_volume   86.33
_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
  Ta  Ta3  1  0.11  0.0  0.22  1.0
  Al  Al0  1  0.0  0.0  0.99  1.0
  Sb  Sb1  1  0.11  0.0  0.15  1.0
  Sb  Sb2  1  0.0  0.0  0.69  1.0

data_TaAlSb2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.85
_cell_length_b   4.22
_cell_length_c   5.65
_cell_angle_alpha   90.0
_cell_angle_beta   109.93
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaAlSb2
_chemical_formula_sum   'Ta1 Al1 Sb2'
_cell_volume   86.33
_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
  Ta  Ta0  1  0.78  0.11  0.78  1.0
  Al  Al1  1  0.01  0.0  0.01  1.0
  Sb  Sb2  1  0.31  0.0  0.31  1.0
  Sb  Sb3  1  0.85  0.11  0.85  1.0

Ta Al Sb Sb
Ta Al Sb Sb 0 2 o o o 1 2 o o + 1 3 o o o 