data_[Li3Sm4Bi8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Sm  1.1700  1.8500  1.2290
  Bi  2.0200  1.6000  1.0350
]
_symmetry_space_group_name_H-M [P-4m2]
_cell_length_a [4.5523]
_cell_length_b [4.5523]
_cell_length_c [20.3490]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [115]
_chemical_formula_structural [Li3(SmBi2)4]
_chemical_formula_sum '[Li3 Sm4 Bi8]'
_cell_volume [421.6987]
_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  0.0000  0.0000  0.0000  1
  Li  Li1  1  0.0000  0.0000  0.5000  1
  Li  Li2  1  0.5000  0.5000  0.5000  1
  Sm  Sm3  2  0.0000  0.5000  0.1148  1
  Sm  Sm4  2  0.0000  0.5000  0.6335  1
  Bi  Bi5  2  0.0000  0.0000  0.2409  1
  Bi  Bi6  2  0.0000  0.5000  0.4134  1
  Bi  Bi7  2  0.0000  0.5000  0.9288  1
  Bi  Bi8  2  0.5000  0.5000  0.2412  1
]