data_[Cs1Ni1Hg2Cl8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Ni  1.9100  1.3500  0.7400
  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 [6.4447]
_cell_length_b [6.6851]
_cell_length_c [9.4677]
_cell_angle_alpha [106.9220]
_cell_angle_beta [96.5946]
_cell_angle_gamma [100.5166]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CsNi(HgCl4)2]
_chemical_formula_sum '[Cs1 Ni1 Hg2 Cl8]'
_cell_volume [377.5177]
_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
[
  Cs  Cs0  1  0.0000  0.5000  0.5000  1.0
  Ni  Ni1  1  0.0000  0.0000  0.0000  1.0
  Hg  Hg2  2  0.4286  0.7423  0.1952  1.0
  Cl  Cl3  2  0.1113  0.1068  0.8103  1.0
  Cl  Cl4  2  0.2432  0.2687  0.1714  1.0
  Cl  Cl5  2  0.2601  0.7548  0.9641  1.0
  Cl  Cl6  2  0.4530  0.2629  0.5615  1.0
]