data_[Sm4Sc2Hg16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sm  1.1700  1.8500  1.2290
  Sc  1.3600  1.6000  0.8850
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [15.7673]
_cell_length_b [5.0686]
_cell_length_c [7.2025]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.4535]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sm2ScHg8]
_chemical_formula_sum '[Sm4 Sc2 Hg16]'
_cell_volume [539.3189]
_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  0.2096  0.0000  0.6641  1.0
  Sc  Sc1  2  0.0000  0.5000  0.0000  1.0
  Hg  Hg2  4  0.0165  0.0000  0.7323  1.0
  Hg  Hg3  4  0.0978  0.5000  0.4331  1.0
  Hg  Hg4  4  0.1548  0.0000  0.1647  1.0
  Hg  Hg5  4  0.1589  0.5000  0.8858  1.0
]