data_[Li4Sm16Hg4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Sm  1.1700  1.8500  1.2290
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [I4_1md]
_cell_length_a [8.9870]
_cell_length_b [8.9870]
_cell_length_c [10.3941]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [109]
_chemical_formula_structural [LiSm4Hg]
_chemical_formula_sum '[Li4 Sm16 Hg4]'
_cell_volume [839.4938]
_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
[
  Li  Li0  4  0.0000  0.0000  0.2556  1
  Sm  Sm1  8  0.0000  0.1760  0.0016  1
  Sm  Sm2  8  0.0000  0.1852  0.4976  1
  Hg  Hg3  4  0.0000  0.0000  0.7460  1
]