data_[Sm8Tl8S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sm  1.1700  1.8500  1.2290
  Tl  1.6200  1.9000  1.3325
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [15.1137]
_cell_length_b [8.1138]
_cell_length_c [6.7381]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.7311]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Sm2Tl2S3]
_chemical_formula_sum '[Sm8 Tl8 S12]'
_cell_volume [772.7889]
_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
[
  Sm  Sm0  8  0.1319  0.3581  0.5541  1
  Tl  Tl1  8  0.0923  0.0944  0.9795  1
  S  S2  8  0.2237  0.3693  0.2586  1
  S  S3  4  0.0000  0.4441  0.7500  1
]