data_[Ca3In36Hg21]
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 [R-3]
_cell_length_a [12.4747]
_cell_length_b [12.4747]
_cell_length_c [12.3166]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [CaIn12Hg7]
_chemical_formula_sum '[Ca3 In36 Hg21]'
_cell_volume [1659.9040]
_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  0.0000  1
  In  In1  18  0.0396  0.4459  0.7027  1
  In  In2  18  0.0602  0.8126  0.4099  1
  Hg  Hg3  18  0.0756  0.1755  0.7927  1
  Hg  Hg4  3  0.0000  0.0000  0.5000  1
]