data_[Li3Sm3Tm12S24]
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
  Tm  1.2500  1.7500  1.0950
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [7.9181]
_cell_length_b [7.9181]
_cell_length_c [19.7032]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [LiSm(TmS2)4]
_chemical_formula_sum '[Li3 Sm3 Tm12 S24]'
_cell_volume [1069.8118]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.3752  1
  Sm  Sm1  3  0.0000  0.0000  0.0041  1
  Tm  Tm2  9  0.1730  0.3460  0.8318  1
  Tm  Tm3  3  0.0000  0.0000  0.6262  1
  S  S4  9  0.0135  0.5068  0.7549  1
  S  S5  9  0.1749  0.3498  0.5778  1
  S  S6  3  0.0000  0.0000  0.2425  1
  S  S7  3  0.0000  0.0000  0.7587  1
]