data_ScAlSb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.92
_cell_length_b   10.92
_cell_length_c   10.92
_cell_angle_alpha   17.21
_cell_angle_beta   17.21
_cell_angle_gamma   17.21
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScAlSb2
_chemical_formula_sum   'Sc1 Al1 Sb2'
_cell_volume   99.52
_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
  Sc  Sc3  1  0.0  0.0  0.33  1.0
  Al  Al0  1  0.0  0.0  0.92  1.0
  Sb  Sb1  1  0.0  0.0  0.79  1.0
  Sb  Sb2  1  0.0  0.0  0.65  1.0

data_ScAlSb2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.66
_cell_length_b   3.27
_cell_length_c   10.92
_cell_angle_alpha   90.0
_cell_angle_beta   99.95
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ScAlSb2
_chemical_formula_sum   'Sc2 Al2 Sb4'
_cell_volume   199.03
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Sc  Sc0  2  -0.0  0.0  0.67  1.0
  Al  Al1  2  0.0  0.0  0.08  1.0
  Sb  Sb2  2  0.0  0.0  0.21  1.0
  Sb  Sb3  2  0.0  0.0  0.35  1.0

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