data_[Sm36Tl18Hg3]
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
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [14.5951]
_cell_length_b [14.5951]
_cell_length_c [9.9908]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Sm12Tl6Hg]
_chemical_formula_sum '[Sm36 Tl18 Hg3]'
_cell_volume [1843.0742]
_cell_formula_units_Z [3]
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  18  0.0511  0.8485  0.2824  1
  Sm  Sm1  18  0.0521  0.8125  0.9167  1
  Tl  Tl2  18  0.0605  0.8127  0.5929  1
  Hg  Hg3  3  0.0000  0.0000  0.0000  1
]