data_[Sm4Tl4Hg4Se12]
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
  Hg  2.0000  1.5000  1.2450
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.0932]
_cell_length_b [4.2441]
_cell_length_c [9.3283]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.2739]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [SmTlHgSe3]
_chemical_formula_sum '[Sm4 Tl4 Hg4 Se12]'
_cell_volume [694.2008]
_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  4  0.1741  0.0000  0.0938  1
  Tl  Tl1  4  0.1370  0.0000  0.5792  1
  Hg  Hg2  4  0.0217  0.5000  0.2208  1
  Se  Se3  4  0.1634  0.5000  0.8736  1
  Se  Se4  4  0.1780  0.5000  0.3121  1
  Se  Se5  2  0.0000  0.0000  0.0000  1
  Se  Se6  2  0.0000  0.5000  0.5000  1
]