data_[Tb12Sm8Hg16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tb  1.1000  1.7500  0.9815
  Sm  1.1700  1.8500  1.2290
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [6.9961]
_cell_length_b [18.0234]
_cell_length_c [8.1563]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Tb3(SmHg2)2]
_chemical_formula_sum '[Tb12 Sm8 Hg16]'
_cell_volume [1028.4636]
_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
[
  Tb  Tb0  8  0.2500  0.2387  0.7500  1
  Tb  Tb1  4  0.0000  0.0000  0.0000  1
  Sm  Sm2  8  0.0000  0.0952  0.4120  1
  Hg  Hg3  8  0.0000  0.1668  0.0311  1
  Hg  Hg4  8  0.2500  0.0663  0.7500  1
]