data_[Ca1Hg1Cl6]
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
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.1454]
_cell_length_b [7.5769]
_cell_length_c [9.3930]
_cell_angle_alpha [108.3980]
_cell_angle_beta [97.0600]
_cell_angle_gamma [96.5364]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CaHgCl6]
_chemical_formula_sum '[Ca1 Hg1 Cl6]'
_cell_volume [274.1525]
_cell_formula_units_Z [1]
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  1  0.5000  0.5000  0.0000  1.0
  Hg  Hg1  1  0.0000  0.0000  0.0000  1.0
  Cl  Cl2  2  0.0331  0.5728  0.4267  1.0
  Cl  Cl3  2  0.0903  0.7180  0.1619  1.0
  Cl  Cl4  2  0.4593  0.2253  0.1570  1.0
]