data_[Cs2In2Hg1I6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  In  1.7800  1.5500  0.9400
  Hg  2.0000  1.5000  1.2450
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.6852]
_cell_length_b [9.7409]
_cell_length_c [10.7710]
_cell_angle_alpha [101.1998]
_cell_angle_beta [106.7339]
_cell_angle_gamma [102.6895]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Cs2In2HgI6]
_chemical_formula_sum '[Cs2 In2 Hg1 I6]'
_cell_volume [629.9186]
_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  2  0.2720  0.8336  0.1705  1.0
  In  In1  2  0.1419  0.3206  0.3329  1.0
  Hg  Hg2  1  0.0000  0.5000  0.5000  1.0
  I  I3  2  0.1645  0.9576  0.8330  1.0
  I  I4  2  0.2829  0.4220  0.1315  1.0
  I  I5  2  0.4993  0.7795  0.5393  1.0
]