data_[Sm6Hg2Ir2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sm  1.1700  1.8500  1.2290
  Hg  2.0000  1.5000  1.2450
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.7448]
_cell_length_b [6.7275]
_cell_length_c [8.4196]
_cell_angle_alpha [100.8265]
_cell_angle_beta [101.6671]
_cell_angle_gamma [113.2723]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Sm3HgIr]
_chemical_formula_sum '[Sm6 Hg2 Ir2]'
_cell_volume [279.4851]
_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  2  0.1812  0.0472  0.2382  1.0
  Sm  Sm1  2  0.1946  0.6667  0.8811  1.0
  Sm  Sm2  2  0.4421  0.3029  0.6923  1.0
  Hg  Hg3  2  0.1486  0.7528  0.5123  1.0
  Ir  Ir4  2  0.2612  0.3173  0.0148  1.0
]