data_[Li4Sm8Zr4S20]
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
  Zr  1.3300  1.5500  0.8600
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.8622]
_cell_length_b [16.2567]
_cell_length_c [11.6659]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [LiSm2ZrS5]
_chemical_formula_sum '[Li4 Sm8 Zr4 S20]'
_cell_volume [732.4693]
_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  0.0127  0.9735  1.0
  Sm  Sm1  4  0.0000  0.3694  0.7972  1.0
  Sm  Sm2  4  0.0000  0.3895  0.1927  1.0
  Zr  Zr3  4  0.0000  0.3046  0.5063  1.0
  S  S4  4  0.0000  0.0033  0.2779  1.0
  S  S5  4  0.0000  0.1413  0.5002  1.0
  S  S6  4  0.0000  0.1913  0.8517  1.0
  S  S7  4  0.0000  0.2154  0.1614  1.0
  S  S8  4  0.0000  0.4491  0.5630  1.0
]