data_[Li6Sm4Hg4]
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 [C2/m]
_cell_length_a [10.6156]
_cell_length_b [4.7364]
_cell_length_c [6.9642]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.8356]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li3(SmHg)2]
_chemical_formula_sum '[Li6 Sm4 Hg4]'
_cell_volume [327.2559]
_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
[
  Li  Li0  4  0.1193  0.5000  0.4313  1
  Li  Li1  2  0.0000  0.5000  0.0000  1
  Sm  Sm2  4  0.1444  0.0000  0.7750  1
  Hg  Hg3  4  0.1500  0.0000  0.2280  1
]