data_Li2ScSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.84
_cell_length_b   9.84
_cell_length_c   9.84
_cell_angle_alpha   17.4
_cell_angle_beta   17.4
_cell_angle_gamma   17.4
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2ScSi
_chemical_formula_sum   'Li2 Sc1 Si1'
_cell_volume   74.43
_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  0.47  1.0
  Li  Li1  1  0.0  0.0  0.61  1.0
  Sc  Sc2  1  0.0  0.0  0.54  1.0
  Si  Si3  1  0.0  0.0  0.0  1.0

data_Li2ScSi
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.16
_cell_length_b   2.98
_cell_length_c   9.84
_cell_angle_alpha   90.0
_cell_angle_beta   100.06
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Li2ScSi
_chemical_formula_sum   'Li4 Sc2 Si2'
_cell_volume   148.86
_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
  Li  Li0  2  -0.0  0.0  0.39  1.0
  Li  Li1  2  0.0  0.0  0.53  1.0
  Sc  Sc2  2  -0.0  0.0  0.46  1.0
  Si  Si3  2  -0.0  0.0  0.0  1.0

Li Li Sc Si
Li Li Sc Si 0 2 o o o 1 2 o o o 3 3 o + - 3 3 + - o 3 3 + o - 