data_[Sm12Tl2P4S6]
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
  P  2.1900  1.0000  0.5500
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.9590]
_cell_length_b [4.0856]
_cell_length_c [8.3232]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.8336]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sm6TlP2S3]
_chemical_formula_sum '[Sm12 Tl2 P4 S6]'
_cell_volume [595.4458]
_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  4  0.0020  0.0000  0.2703  1.0
  Sm  Sm1  4  0.1698  0.5000  0.5789  1.0
  Sm  Sm2  4  0.1733  0.5000  0.0941  1.0
  Tl  Tl3  2  0.0000  0.5000  0.0000  1.0
  P  P4  4  0.1679  0.0000  0.3359  1.0
  S  S5  4  0.1666  0.0000  0.8317  1.0
  S  S6  2  0.0000  0.5000  0.5000  1.0
]