data_LiScIn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.98
_cell_length_b   5.98
_cell_length_c   5.98
_cell_angle_alpha   144.73
_cell_angle_beta   132.15
_cell_angle_gamma   60.82
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiScIn2
_chemical_formula_sum   'Li1 Sc1 In2'
_cell_volume   90.48
_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  Li2  1  0.0  0.0  0.11  1.0
  Sc  Sc3  1  0.0  0.42  0.63  1.0
  In  In0  1  0.0  0.0  0.02  1.0
  In  In1  1  0.81  0.0  0.55  1.0

data_LiScIn2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.62
_cell_length_b   4.85
_cell_length_c   5.98
_cell_angle_alpha   113.92
_cell_angle_beta   107.63
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiScIn2
_chemical_formula_sum   'Li1 Sc1 In2'
_cell_volume   90.48
_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  0.11  0.11  1.0
  Sc  Sc1  1  0.58  0.2  0.2  1.0
  In  In2  1  0.0  0.02  0.02  1.0
  In  In3  1  0.0  0.55  0.74  1.0

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