data_[Sm4Hf2Tl6Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sm  1.1700  1.8500  1.2290
  Hf  1.3000  1.5500  0.8500
  Tl  1.6200  1.9000  1.3325
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.1368]
_cell_length_b [12.3542]
_cell_length_c [8.2267]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.9187]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sm2Hf(TlSe2)3]
_chemical_formula_sum '[Sm4 Hf2 Tl6 Se12]'
_cell_volume [693.9475]
_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  0.3341  0.0000  1.0
  Hf  Hf1  2  0.0000  0.0000  0.0000  1.0
  Tl  Tl2  4  0.0000  0.1728  0.5000  1.0
  Tl  Tl3  2  0.0000  0.5000  0.5000  1.0
  Se  Se4  8  0.2223  0.1550  0.2022  1.0
  Se  Se5  4  0.2395  0.0000  0.7920  1.0
]