data_[Sm12Tl2Ge4Se6]
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
  Ge  2.0100  1.2500  0.7700
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.6784]
_cell_length_b [4.2286]
_cell_length_c [8.6159]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.7487]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sm6TlGe2Se3]
_chemical_formula_sum '[Sm12 Tl2 Ge4 Se6]'
_cell_volume [654.9707]
_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  0.0005  0.0000  0.2659  1.0
  Sm  Sm1  4  0.1702  0.5000  0.5730  1.0
  Sm  Sm2  4  0.1720  0.5000  0.0909  1.0
  Tl  Tl3  2  0.0000  0.5000  0.0000  1.0
  Ge  Ge4  4  0.1648  0.0000  0.3278  1.0
  Se  Se5  4  0.1665  0.0000  0.8294  1.0
  Se  Se6  2  0.0000  0.5000  0.5000  1.0
]