data_[Cs1Sc1Hg2Cl8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Sc  1.3600  1.6000  0.8850
  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 [6.5843]
_cell_length_b [7.0926]
_cell_length_c [9.2096]
_cell_angle_alpha [110.1687]
_cell_angle_beta [95.6095]
_cell_angle_gamma [98.9586]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CsSc(HgCl4)2]
_chemical_formula_sum '[Cs1 Sc1 Hg2 Cl8]'
_cell_volume [393.4299]
_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
  Sc  Sc1  1  0.0000  0.0000  0.0000  1.0
  Hg  Hg2  2  0.4598  0.8127  0.2619  1.0
  Cl  Cl3  2  0.1200  0.0357  0.7584  1.0
  Cl  Cl4  2  0.2274  0.3255  0.1638  1.0
  Cl  Cl5  2  0.2946  0.7911  0.0128  1.0
  Cl  Cl6  2  0.4485  0.2390  0.5004  1.0
]