data_LiSc2Sn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.57
_cell_length_b   6.0
_cell_length_c   6.0
_cell_angle_alpha   32.33
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiSc2Sn
_chemical_formula_sum   'Li1 Sc2 Sn1'
_cell_volume   87.95
_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  0.76  1.0
  Sc  Sc1  1  0.28  0.0  0.7  1.0
  Sc  Sc2  1  0.0  0.0  0.74  1.0
  Sn  Sn3  1  0.28  0.0  0.23  1.0

data_LiSc2Sn
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.34
_cell_length_b   4.57
_cell_length_c   6.0
_cell_angle_alpha   90.0
_cell_angle_beta   106.16
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiSc2Sn
_chemical_formula_sum   'Li1 Sc2 Sn1'
_cell_volume   87.95
_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  0.24  0.0  0.24  1.0
  Sc  Sc1  1  0.26  0.0  0.26  1.0
  Sc  Sc2  1  0.3  0.28  0.3  1.0
  Sn  Sn3  1  0.77  0.28  0.77  1.0

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