data_[Li48Ca6Hg3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Ca  1.0000  1.8000  1.1400
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [10.0228]
_cell_length_b [10.0228]
_cell_length_c [14.3738]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Li16Ca2Hg]
_chemical_formula_sum '[Li48 Ca6 Hg3]'
_cell_volume [1250.4777]
_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
[
  Li  Li0  18  0.0516  0.3849  0.6678  1
  Li  Li1  9  0.0038  0.5019  0.8547  1
  Li  Li2  9  0.1691  0.3383  0.4772  1
  Li  Li3  9  0.1763  0.3526  0.8346  1
  Li  Li4  3  0.0000  0.0000  0.9016  1
  Ca  Ca5  3  0.0000  0.0000  0.3377  1
  Ca  Ca6  3  0.0000  0.0000  0.6552  1
  Hg  Hg7  3  0.0000  0.0000  0.0990  1
]