data_Li3Sc4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.61
_cell_length_b   13.61
_cell_length_c   13.61
_cell_angle_alpha   165.7
_cell_angle_beta   165.7
_cell_angle_gamma   20.28
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3Sc4
_chemical_formula_sum   'Li3 Sc4'
_cell_volume   153.86
_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
  Li  Li1  1  0.0  0.0  0.36  1.0
  Li  Li2  1  0.0  0.0  0.43  1.0
  Sc  Sc3  1  0.0  0.0  0.81  1.0
  Sc  Sc4  1  0.0  0.0  0.98  1.0
  Sc  Sc5  1  0.0  0.0  0.28  1.0
  Sc  Sc6  1  0.0  0.0  0.51  1.0

data_Li3Sc4
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.79
_cell_length_b   4.79
_cell_length_c   13.61
_cell_angle_alpha   90.0
_cell_angle_beta   100.14
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Li3Sc4
_chemical_formula_sum   'Li6 Sc8'
_cell_volume   307.72
_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  0.0  1.0
  Li  Li1  2  0.36  0.0  0.36  1.0
  Li  Li2  2  0.43  0.0  0.43  1.0
  Sc  Sc3  2  0.01  0.5  0.51  1.0
  Sc  Sc4  2  0.28  0.0  0.28  1.0
  Sc  Sc5  2  0.31  0.5  0.81  1.0
  Sc  Sc6  2  0.48  0.5  0.98  1.0

Li Li Li Sc Sc Sc Sc