data_Sc2TiSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.55
_cell_length_b   5.55
_cell_length_c   5.55
_cell_angle_alpha   137.17
_cell_angle_beta   137.17
_cell_angle_gamma   62.17
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2TiSe
_chemical_formula_sum   'Sc2 Ti1 Se1'
_cell_volume   78.04
_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  0.03  0.38  1.0
  Sc  Sc1  1  0.0  0.0  0.0  1.0
  Ti  Ti3  1  0.0  0.0  0.75  1.0
  Se  Se2  1  0.03  0.0  0.38  1.0

data_Sc2TiSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.05
_cell_length_b   4.05
_cell_length_c   5.55
_cell_angle_alpha   111.41
_cell_angle_beta   111.41
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2TiSe
_chemical_formula_sum   'Sc2 Ti1 Se1'
_cell_volume   78.04
_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
  Sc  Sc1  1  0.35  0.38  0.35  1.0
  Ti  Ti2  1  0.75  0.75  0.75  1.0
  Se  Se3  1  0.38  0.35  0.35  1.0

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