data_[Cs1Hg2Te1I8]
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
  Te  2.1000  1.4000  1.2933
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.4078]
_cell_length_b [8.3078]
_cell_length_c [11.2722]
_cell_angle_alpha [69.8332]
_cell_angle_beta [88.4524]
_cell_angle_gamma [89.5112]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CsHg2TeI8]
_chemical_formula_sum '[Cs1 Hg2 Te1 I8]'
_cell_volume [650.9543]
_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  0.0000  0.5000  1.0
  Hg  Hg1  2  0.4428  0.4883  0.1792  1.0
  Te  Te2  1  0.0000  0.0000  0.0000  1.0
  I  I3  2  0.1935  0.7556  0.2165  1.0
  I  I4  2  0.2400  0.9298  0.8150  1.0
  I  I5  2  0.2813  0.3430  0.9993  1.0
  I  I6  2  0.4664  0.2714  0.4229  1.0
]