data_ScTi2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.71
_cell_length_b   7.71
_cell_length_c   7.71
_cell_angle_alpha   24.36
_cell_angle_beta   24.36
_cell_angle_gamma   24.36
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTi2B
_chemical_formula_sum   'Sc1 Ti2 B1'
_cell_volume   68.55
_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  0.42  1.0
  Ti  Ti2  1  0.0  0.0  0.21  1.0
  Ti  Ti3  1  0.0  0.0  0.05  1.0
  B  B0  1  0.0  0.0  0.41  1.0

data_ScTi2B
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.64
_cell_length_b   3.25
_cell_length_c   7.71
_cell_angle_alpha   90.0
_cell_angle_beta   104.1
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ScTi2B
_chemical_formula_sum   'Sc2 Ti4 B2'
_cell_volume   137.11
_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  0.58  1.0
  Ti  Ti1  2  0.0  0.0  0.79  1.0
  Ti  Ti2  2  0.0  0.0  0.95  1.0
  B  B3  2  0.0  0.0  0.59  1.0

Sc Ti Ti B
Sc Ti Ti B 0 3 o o o 1 2 o o o 