data_Li3Sb5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.45
_cell_length_b   8.45
_cell_length_c   8.45
_cell_angle_alpha   97.12
_cell_angle_beta   97.12
_cell_angle_gamma   138.78
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3Sb5
_chemical_formula_sum   'Li6 Sb10'
_cell_volume   371.81
_cell_formula_units_Z   2
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  0.49  1.0
  Li  Li1  1  0.0  0.0  0.46  1.0
  Li  Li2  1  0.89  0.7  0.97  1.0
  Li  Li3  1  0.7  0.89  0.0  1.0
  Li  Li4  1  0.89  0.48  0.0  1.0
  Li  Li5  1  0.7  0.11  0.97  1.0
  Sb  Sb6  1  0.0  0.59  0.49  1.0
  Sb  Sb7  1  0.59  0.0  0.49  1.0
  Sb  Sb8  1  0.43  0.11  0.0  1.0
  Sb  Sb9  1  0.17  0.48  0.97  1.0
  Sb  Sb10  1  0.83  0.48  0.0  1.0
  Sb  Sb11  1  0.76  0.11  0.97  1.0
  Sb  Sb12  1  0.7  0.83  0.0  1.0
  Sb  Sb13  1  0.89  0.76  0.97  1.0
  Sb  Sb14  1  0.48  0.83  0.97  1.0
  Sb  Sb15  1  0.11  0.76  0.0  1.0

data_Li3Sb5
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.95
_cell_length_b   8.45
_cell_length_c   8.45
_cell_angle_alpha   82.88
_cell_angle_beta   69.39
_cell_angle_gamma   69.39
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3Sb5
_chemical_formula_sum   'Li6 Sb10'
_cell_volume   371.81
_cell_formula_units_Z   2
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  0.51  1.0
  Li  Li1  1  0.0  0.0  0.54  1.0
  Li  Li2  1  0.11  0.59  0.03  1.0
  Li  Li3  1  0.48  0.41  0.0  1.0
  Li  Li4  1  0.7  0.19  0.03  1.0
  Li  Li5  1  0.89  0.81  0.0  1.0
  Sb  Sb6  1  0.0  0.59  0.51  1.0
  Sb  Sb7  1  0.11  0.31  0.0  1.0
  Sb  Sb8  1  0.11  0.64  0.03  1.0
  Sb  Sb9  1  0.48  0.36  0.0  1.0
  Sb  Sb10  1  0.48  0.69  0.03  1.0
  Sb  Sb11  1  0.59  0.41  0.51  1.0
  Sb  Sb12  1  0.76  0.13  0.03  1.0
  Sb  Sb13  1  0.76  0.36  0.0  1.0
  Sb  Sb14  1  0.83  0.64  0.03  1.0
  Sb  Sb15  1  0.83  0.87  0.0  1.0

Li Li Li Li Li Li Sb Sb Sb Sb Sb Sb Sb Sb Sb Sb