data_LiSc2Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.55
_cell_length_b   5.55
_cell_length_c   5.55
_cell_angle_alpha   141.81
_cell_angle_beta   134.49
_cell_angle_gamma   60.87
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiSc2Si
_chemical_formula_sum   'Li1 Sc2 Si1'
_cell_volume   74.76
_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  0.83  1.0
  Sc  Sc1  1  0.0  0.15  0.77  1.0
  Sc  Sc2  1  0.0  0.0  0.54  1.0
  Si  Si3  1  0.0  0.15  0.22  1.0

data_LiSc2Si
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.63
_cell_length_b   4.3
_cell_length_c   5.55
_cell_angle_alpha   112.75
_cell_angle_beta   109.1
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiSc2Si
_chemical_formula_sum   'Li1 Sc2 Si1'
_cell_volume   74.76
_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  0.83  0.83  1.0
  Sc  Sc1  1  0.0  0.54  0.54  1.0
  Sc  Sc2  1  0.85  0.63  0.63  1.0
  Si  Si3  1  0.85  0.07  0.07  1.0

Li Sc Sc Si