data_Sc3Sb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.29
_cell_length_b   3.29
_cell_length_c   9.33
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   105.83
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc3Sb
_chemical_formula_sum   'Sc3 Sb1'
_cell_volume   97.36
_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  0.99  0.0  0.45  1.0
  Sc  Sc2  1  0.0  0.0  0.0  1.0
  Sc  Sc3  1  0.99  0.0  0.88  1.0
  Sb  Sb0  1  0.0  0.0  0.67  1.0

data_Sc3Sb
_symmetry_space_group_name_H-M   Cmm2
_cell_length_a   3.97
_cell_length_b   5.25
_cell_length_c   9.33
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   35
_chemical_formula_structural   Sc3Sb
_chemical_formula_sum   'Sc6 Sb2'
_cell_volume   194.72
_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, y, z'
  4  'x, -y, z'
  5  'x+1/2, y+1/2, z'
  6  '-x+1/2, -y+1/2, z'
  7  '-x+1/2, y+1/2, z'
  8  '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  0.0  1.0
  Sc  Sc1  2  0.0  0.0  0.12  1.0
  Sc  Sc2  2  0.0  0.0  0.55  1.0
  Sb  Sb3  2  0.0  0.0  0.33  1.0

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