data_[Cs4Hg4Sb4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Hg  2.0000  1.5000  1.2450
  Sb  2.0500  1.4500  0.8300
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [12.9875]
_cell_length_b [5.3279]
_cell_length_c [8.7065]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.4517]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [CsHgSb]
_chemical_formula_sum '[Cs4 Hg4 Sb4]'
_cell_volume [490.7572]
_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  2  0.1324  0.0000  0.9815  1.0
  Cs  Cs1  2  0.2504  0.0000  0.6365  1.0
  Hg  Hg2  2  0.0058  0.5000  0.5442  1.0
  Hg  Hg3  2  0.0540  0.5000  0.2446  1.0
  Sb  Sb4  2  0.3371  0.5000  0.3841  1.0
  Sb  Sb5  2  0.4072  0.5000  0.1315  1.0
]