data_[Sm2Ti2Tl2S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sm  1.1700  1.8500  1.2290
  Ti  1.5400  1.4000  0.8517
  Tl  1.6200  1.9000  1.3325
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.7389]
_cell_length_b [6.6895]
_cell_length_c [8.8608]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.8385]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [SmTiTlS4]
_chemical_formula_sum '[Sm2 Ti2 Tl2 S8]'
_cell_volume [380.2380]
_cell_formula_units_Z [2]
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  2  0.2188  0.7500  0.5508  1.0
  Ti  Ti1  2  0.2307  0.2500  0.3246  1.0
  Tl  Tl2  2  0.2791  0.7500  0.0655  1.0
  S  S3  4  0.0013  0.0057  0.7093  1.0
  S  S4  2  0.4356  0.2500  0.5757  1.0
  S  S5  2  0.4376  0.2500  0.1672  1.0
]