data_[Ca4In12Hg8]
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 [C2/m]
_cell_length_a [17.2083]
_cell_length_b [4.9016]
_cell_length_c [8.5111]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.8502]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CaIn3Hg2]
_chemical_formula_sum '[Ca4 In12 Hg8]'
_cell_volume [656.5980]
_cell_formula_units_Z [4]
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  4  0.1220  0.0000  0.1721  1.0
  In  In1  4  0.0635  0.0000  0.6959  1.0
  In  In2  4  0.1215  0.5000  0.5216  1.0
  In  In3  4  0.1987  0.5000  0.9454  1.0
  Hg  Hg4  4  0.0106  0.5000  0.8394  1.0
  Hg  Hg5  4  0.2431  0.0000  0.6493  1.0
]