data_[Ca16Hg4Rh4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Hg  2.0000  1.5000  1.2450
  Rh  2.2800  1.3500  0.7450
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.3615]
_cell_length_b [13.7057]
_cell_length_c [6.3940]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.7519]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ca4HgRh]
_chemical_formula_sum '[Ca16 Hg4 Rh4]'
_cell_volume [726.0202]
_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  8  0.1128  0.1687  0.5757  1.0
  Ca  Ca1  8  0.2167  0.4331  0.8131  1.0
  Hg  Hg2  4  0.0000  0.3675  0.2500  1.0
  Rh  Rh3  4  0.0000  0.0008  0.7500  1.0
]