data_Sc2GaSb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.98
_cell_length_b   5.69
_cell_length_c   5.69
_cell_angle_alpha   42.77
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2GaSb
_chemical_formula_sum   'Sc2 Ga1 Sb1'
_cell_volume   87.58
_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  Sc2  1  0.0  0.0  0.22  1.0
  Sc  Sc3  1  0.99  0.0  0.11  1.0
  Ga  Ga0  1  0.0  0.0  0.09  1.0
  Sb  Sb1  1  0.99  0.0  0.06  1.0

data_Sc2GaSb
_symmetry_space_group_name_H-M   Pm
_cell_length_a   4.15
_cell_length_b   3.98
_cell_length_c   5.69
_cell_angle_alpha   90.0
_cell_angle_beta   111.39
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Sc2GaSb
_chemical_formula_sum   'Sc2 Ga1 Sb1'
_cell_volume   87.58
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.11  0.0  0.11  1.0
  Sc  Sc1  1  0.22  0.0  0.22  1.0
  Ga  Ga2  1  0.09  0.0  0.09  1.0
  Sb  Sb3  1  0.06  0.0  0.06  1.0

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