data_[Ca6In3Hg48]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  In  1.7800  1.5500  0.9400
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [8.9198]
_cell_length_b [8.9198]
_cell_length_c [22.6993]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Ca2InHg16]
_chemical_formula_sum '[Ca6 In3 Hg48]'
_cell_volume [1564.0637]
_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
[
  Ca  Ca0  3  0.0000  0.0000  0.2685  1
  Ca  Ca1  3  0.0000  0.0000  0.7383  1
  In  In2  3  0.0000  0.0000  0.0783  1
  Hg  Hg3  18  0.0000  0.3229  0.0008  1
  Hg  Hg4  9  0.0856  0.5428  0.1144  1
  Hg  Hg5  9  0.1744  0.3488  0.8318  1
  Hg  Hg6  9  0.2100  0.4201  0.2224  1
  Hg  Hg7  3  0.0000  0.0000  0.9041  1
]