data_Sc2TiSb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.21
_cell_length_b   3.21
_cell_length_c   8.99
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   104.31
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2TiSb
_chemical_formula_sum   'Sc2 Ti1 Sb1'
_cell_volume   89.49
_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  Sc1  1  0.0  0.0  0.13  1.0
  Sc  Sc2  1  0.97  0.0  0.58  1.0
  Ti  Ti3  1  0.0  0.0  0.39  1.0
  Sb  Sb0  1  0.97  0.0  0.39  1.0

data_Sc2TiSb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.21
_cell_length_b   3.21
_cell_length_c   8.99
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   104.31
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2TiSb
_chemical_formula_sum   'Sc2 Ti1 Sb1'
_cell_volume   89.49
_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  Sc0  1  0.0  0.0  0.13  1.0
  Sc  Sc1  1  0.97  0.0  0.58  1.0
  Ti  Ti2  1  0.0  0.0  0.39  1.0
  Sb  Sb3  1  0.97  0.0  0.39  1.0

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