data_[Li4Sm8Sn4Se20]
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
  Sn  1.9600  1.4500  0.8300
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.0740]
_cell_length_b [17.4027]
_cell_length_c [12.3266]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [LiSm2SnSe5]
_chemical_formula_sum '[Li4 Sm8 Sn4 Se20]'
_cell_volume [873.9472]
_cell_formula_units_Z [4]
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  4  0.0000  0.4920  0.4885  1
  Sm  Sm1  4  0.0000  0.1120  0.6832  1
  Sm  Sm2  4  0.0000  0.1185  0.2974  1
  Sn  Sn3  4  0.0000  0.1921  0.9987  1
  Se  Se4  4  0.0000  0.0454  0.0769  1
  Se  Se5  4  0.0000  0.2858  0.6626  1
  Se  Se6  4  0.0000  0.2961  0.3303  1
  Se  Se7  4  0.0000  0.3592  0.9966  1
  Se  Se8  4  0.0000  0.4921  0.2897  1
]