data_[Cs8Cu4Hg4Cl20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Cu  1.9000  1.3500  0.8200
  Hg  2.0000  1.5000  1.2450
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.4163]
_cell_length_b [19.7974]
_cell_length_c [14.1912]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Cs2CuHgCl5]
_chemical_formula_sum '[Cs8 Cu4 Hg4 Cl20]'
_cell_volume [1240.7509]
_cell_formula_units_Z [4]
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  4  0.0000  0.1206  0.7052  1.0
  Cs  Cs1  4  0.0000  0.1316  0.3219  1.0
  Cu  Cu2  4  0.0000  0.4206  0.4114  1.0
  Hg  Hg3  4  0.0000  0.2084  0.0300  1.0
  Cl  Cl4  4  0.0000  0.0816  0.0001  1.0
  Cl  Cl5  4  0.0000  0.2957  0.6551  1.0
  Cl  Cl6  4  0.0000  0.3064  0.3831  1.0
  Cl  Cl7  4  0.0000  0.3348  0.0165  1.0
  Cl  Cl8  4  0.0000  0.4996  0.3007  1.0
]