data_Li2ScBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.23
_cell_length_b   5.23
_cell_length_c   5.23
_cell_angle_alpha   128.86
_cell_angle_beta   128.86
_cell_angle_gamma   75.23
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2ScBi
_chemical_formula_sum   'Li2 Sc1 Bi1'
_cell_volume   84.54
_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  Li1  1  0.0  0.0  0.0  1.0
  Li  Li2  1  0.0  0.26  0.07  1.0
  Sc  Sc3  1  0.0  0.0  0.14  1.0
  Bi  Bi0  1  0.26  0.0  0.07  1.0

data_Li2ScBi
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.52
_cell_length_b   4.52
_cell_length_c   5.23
_cell_angle_alpha   115.57
_cell_angle_beta   115.57
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2ScBi
_chemical_formula_sum   'Li2 Sc1 Bi1'
_cell_volume   84.54
_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  0.81  0.07  0.81  1.0
  Sc  Sc2  1  0.14  0.14  0.14  1.0
  Bi  Bi3  1  0.07  0.81  0.81  1.0

Li Li Sc Bi