data_[Li4Pr8Sm4S20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Pr  1.1300  1.8500  1.0600
  Sm  1.1700  1.8500  1.2290
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.0293]
_cell_length_b [16.6906]
_cell_length_c [12.0193]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [LiPr2SmS5]
_chemical_formula_sum '[Li4 Pr8 Sm4 S20]'
_cell_volume [808.3274]
_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  0.4871  0.4834  1.0
  Pr  Pr1  4  0.0000  0.1091  0.6847  1.0
  Pr  Pr2  4  0.0000  0.1225  0.2977  1.0
  Sm  Sm3  4  0.0000  0.1970  0.0007  1.0
  S  S4  4  0.0000  0.0447  0.0711  1.0
  S  S5  4  0.0000  0.2889  0.6616  1.0
  S  S6  4  0.0000  0.3076  0.3407  1.0
  S  S7  4  0.0000  0.3637  0.9988  1.0
  S  S8  4  0.0000  0.4983  0.2853  1.0
]