data_LiScSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.47
_cell_length_b   4.22
_cell_length_c   5.4
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiScSe2
_chemical_formula_sum   'Li1 Sc1 Se2'
_cell_volume   79.05
_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
  Li  Li0  1  0.0  0.0  0.0  1.0
  Sc  Sc1  1  0.0  0.11  0.7  1.0
  Se  Se2  1  0.73  0.11  0.0  1.0
  Se  Se3  1  0.73  0.0  0.7  1.0

data_LiScSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.47
_cell_length_b   4.22
_cell_length_c   5.4
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiScSe2
_chemical_formula_sum   'Li1 Sc1 Se2'
_cell_volume   79.05
_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
  Li  Li0  1  0.0  0.0  0.0  1.0
  Sc  Sc1  1  0.0  0.11  0.7  1.0
  Se  Se2  1  0.73  0.0  0.7  1.0
  Se  Se3  1  0.73  0.11  -0.0  1.0

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