data_[Cs1Sm1Hg2Cl8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Sm  1.1700  1.8500  1.2290
  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 [6.7256]
_cell_length_b [7.1514]
_cell_length_c [9.5790]
_cell_angle_alpha [110.4288]
_cell_angle_beta [96.2059]
_cell_angle_gamma [99.0278]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CsSm(HgCl4)2]
_chemical_formula_sum '[Cs1 Sm1 Hg2 Cl8]'
_cell_volume [419.7446]
_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
  Sm  Sm1  1  0.0000  0.0000  0.0000  1.0
  Hg  Hg2  2  0.4655  0.8064  0.2750  1.0
  Cl  Cl3  2  0.1299  0.0340  0.7498  1.0
  Cl  Cl4  2  0.2242  0.3650  0.1772  1.0
  Cl  Cl5  2  0.3181  0.7972  0.0321  1.0
  Cl  Cl6  2  0.4392  0.2313  0.4910  1.0
]