data_ScTi2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.12
_cell_length_b   5.12
_cell_length_c   4.81
_cell_angle_alpha   103.76
_cell_angle_beta   103.76
_cell_angle_gamma   36.25
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTi2Se
_chemical_formula_sum   'Sc1 Ti2 Se1'
_cell_volume   72.31
_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  0.17  0.0  0.3  1.0
  Ti  Ti3  1  0.36  0.0  0.36  1.0
  Se  Se1  1  0.27  0.0  0.33  1.0

data_ScTi2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.19
_cell_length_b   4.81
_cell_length_c   5.12
_cell_angle_alpha   103.76
_cell_angle_beta   108.12
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTi2Se
_chemical_formula_sum   'Sc1 Ti2 Se1'
_cell_volume   72.31
_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  Ti1  1  0.0  0.3  0.17  1.0
  Ti  Ti2  1  0.0  0.36  0.36  1.0
  Se  Se3  1  0.0  0.33  0.27  1.0

Sc Ti Ti Se