data_[Ca2Ho6Hg12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Ho  1.2300  1.7500  1.0410
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [9.1577]
_cell_length_b [5.1621]
_cell_length_c [11.1222]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.5227]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Ca(HoHg2)3]
_chemical_formula_sum '[Ca2 Ho6 Hg12]'
_cell_volume [504.0670]
_cell_formula_units_Z [2]
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  2  0.0584  0.2500  0.3930  1
  Ho  Ho1  2  0.2303  0.2500  0.0084  1
  Ho  Ho2  2  0.3550  0.7500  0.8008  1
  Ho  Ho3  2  0.4774  0.2500  0.6131  1
  Hg  Hg4  2  0.0650  0.7500  0.8996  1
  Hg  Hg5  2  0.1417  0.7500  0.2034  1
  Hg  Hg6  2  0.1695  0.2500  0.6983  1
  Hg  Hg7  2  0.2572  0.7500  0.5128  1
  Hg  Hg8  2  0.3519  0.2500  0.3000  1
  Hg  Hg9  2  0.4605  0.7500  0.0902  1
]