data_[Sm4Tl6Pb2S12]
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
  Pb  2.3300  1.8000  1.1225
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.2211]
_cell_length_b [12.5524]
_cell_length_c [7.6310]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.7780]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sm2Tl3PbS6]
_chemical_formula_sum '[Sm4 Tl6 Pb2 S12]'
_cell_volume [658.6636]
_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  0.0000  0.3321  0.0000  1.0
  Tl  Tl1  4  0.0000  0.1666  0.5000  1.0
  Tl  Tl2  2  0.0000  0.5000  0.5000  1.0
  Pb  Pb3  2  0.0000  0.0000  0.0000  1.0
  S  S4  8  0.2450  0.1749  0.2137  1.0
  S  S5  4  0.2196  0.5000  0.2123  1.0
]