data_LiSc2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.84
_cell_length_b   5.63
_cell_length_c   5.63
_cell_angle_alpha   39.06
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiSc2Se
_chemical_formula_sum   'Li1 Sc2 Se1'
_cell_volume   76.78
_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  0.73  1.0
  Sc  Sc1  1  0.92  0.0  0.33  1.0
  Sc  Sc2  1  0.0  0.0  0.66  1.0
  Se  Se3  1  0.92  0.0  0.21  1.0

data_LiSc2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.77
_cell_length_b   3.84
_cell_length_c   5.63
_cell_angle_alpha   90.0
_cell_angle_beta   109.53
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiSc2Se
_chemical_formula_sum   'Li1 Sc2 Se1'
_cell_volume   76.78
_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  0.27  0.0  0.27  1.0
  Sc  Sc1  1  0.34  0.0  0.34  1.0
  Sc  Sc2  1  0.67  0.92  0.67  1.0
  Se  Se3  1  0.79  0.92  0.79  1.0

Li Sc Sc Se