data_[Ca4Hg2F12]
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
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.1223]
_cell_length_b [5.3945]
_cell_length_c [11.7075]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.5299]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ca2HgF6]
_chemical_formula_sum '[Ca4 Hg2 F12]'
_cell_volume [329.5788]
_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  4  0.1874  0.0130  0.6902  1.0
  Hg  Hg1  2  0.5000  0.0000  0.5000  1.0
  F  F2  4  0.1472  0.7402  0.8258  1.0
  F  F3  4  0.1613  0.1733  0.4962  1.0
  F  F4  4  0.4976  0.2109  0.3183  1.0
]