data_ScTiSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.85
_cell_length_b   4.85
_cell_length_c   4.85
_cell_angle_alpha   124.4
_cell_angle_beta   124.4
_cell_angle_gamma   82.53
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTiSe2
_chemical_formula_sum   'Sc1 Ti1 Se2'
_cell_volume   74.47
_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  Ti3  1  0.0  0.0  0.64  1.0
  Se  Se1  1  0.26  0.0  0.82  1.0
  Se  Se2  1  0.0  0.26  0.82  1.0

data_ScTiSe2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.39
_cell_length_b   6.39
_cell_length_c   4.85
_cell_angle_alpha   90.0
_cell_angle_beta   131.27
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ScTiSe2
_chemical_formula_sum   'Sc2 Ti2 Se4'
_cell_volume   148.94
_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  0.36  0.0  0.36  1.0
  Se  Se2  4  0.31  0.13  0.44  1.0

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