data_[Sm36Ni3Hg18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sm  1.1700  1.8500  1.2290
  Ni  1.9100  1.3500  0.7400
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [12.2425]
_cell_length_b [12.2425]
_cell_length_c [13.3785]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Sm12NiHg6]
_chemical_formula_sum '[Sm36 Ni3 Hg18]'
_cell_volume [1736.5117]
_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  0.0347  0.8453  0.8776  1
  Sm  Sm1  18  0.0370  0.1890  0.3891  1
  Ni  Ni2  3  0.0000  0.0000  0.0000  1
  Hg  Hg3  18  0.0043  0.3979  0.2556  1
]