data_[Li1Ca2Mg1Hg6]
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
  Mg  1.3100  1.5000  0.8600
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.2135]
_cell_length_b [6.4851]
_cell_length_c [7.9531]
_cell_angle_alpha [103.1222]
_cell_angle_beta [104.9077]
_cell_angle_gamma [96.5674]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiCa2MgHg6]
_chemical_formula_sum '[Li1 Ca2 Mg1 Hg6]'
_cell_volume [248.7590]
_cell_formula_units_Z [1]
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  1  0.0000  0.0000  0.0000  1
  Ca  Ca1  2  0.4846  0.5788  0.7532  1
  Mg  Mg2  1  0.5000  0.0000  0.5000  1
  Hg  Hg3  2  0.0266  0.6682  0.1854  1
  Hg  Hg4  2  0.0473  0.2349  0.4104  1
  Hg  Hg5  2  0.4502  0.1084  0.8545  1
]