data_[Ca3Hg3Se6O24]
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
  Se  2.5500  1.1500  1.0133
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [5.1874]
_cell_length_b [5.1874]
_cell_length_c [21.6158]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [CaHg(SeO4)2]
_chemical_formula_sum '[Ca3 Hg3 Se6 O24]'
_cell_volume [503.7427]
_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  0.5000  1.0
  Hg  Hg1  3  0.0000  0.0000  0.0000  1.0
  Se  Se2  6  0.0000  0.0000  0.2441  1.0
  O  O3  18  0.0019  0.3834  0.9339  1.0
  O  O4  6  0.0000  0.0000  0.1670  1.0
]