data_ScTi2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.59
_cell_length_b   8.59
_cell_length_c   8.59
_cell_angle_alpha   22.02
_cell_angle_beta   22.02
_cell_angle_gamma   22.02
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTi2Se
_chemical_formula_sum   'Sc1 Ti2 Se1'
_cell_volume   78.17
_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  0.0  1.0
  Ti  Ti2  1  0.0  0.0  0.96  1.0
  Ti  Ti3  1  0.0  0.0  0.18  1.0
  Se  Se1  1  0.0  0.0  0.57  1.0

data_ScTi2Se
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.68
_cell_length_b   3.28
_cell_length_c   8.59
_cell_angle_alpha   90.0
_cell_angle_beta   102.74
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ScTi2Se
_chemical_formula_sum   'Sc2 Ti4 Se2'
_cell_volume   156.34
_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  0.0  1.0
  Ti  Ti1  2  0.0  0.0  0.04  1.0
  Ti  Ti2  2  0.0  0.0  0.82  1.0
  Se  Se3  2  0.0  0.0  0.43  1.0

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