data_[Li2Ca1Hg1I6]
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
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.7541]
_cell_length_b [7.7866]
_cell_length_c [7.8557]
_cell_angle_alpha [60.6140]
_cell_angle_beta [68.4079]
_cell_angle_gamma [78.6963]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li2CaHgI6]
_chemical_formula_sum '[Li2 Ca1 Hg1 I6]'
_cell_volume [384.2144]
_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  0.5510  0.5258  0.4643  1
  Li  Li1  1  0.8265  0.1649  0.0372  1
  Ca  Ca2  1  0.5104  0.8261  0.8341  1
  Hg  Hg3  1  0.1779  0.1662  0.2983  1
  I  I4  1  0.2293  0.1696  0.9149  1
  I  I5  1  0.2510  0.8035  0.6084  1
  I  I6  1  0.2538  0.5164  0.2737  1
  I  I7  1  0.7270  0.4967  0.7343  1
  I  I8  1  0.7395  0.8199  0.0818  1
  I  I9  1  0.7488  0.1725  0.4147  1
]