data_[Tc4Hg12I36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tc  1.9000  1.3500  0.7417
  Hg  2.0000  1.5000  1.2450
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [19.3634]
_cell_length_b [10.5955]
_cell_length_c [14.4967]
_cell_angle_alpha [90.0000]
_cell_angle_beta [129.0371]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Tc(HgI3)3]
_chemical_formula_sum '[Tc4 Hg12 I36]'
_cell_volume [2310.1805]
_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
[
  Tc  Tc0  4  0.2542  0.2773  0.5037  1
  Hg  Hg1  4  0.1577  0.0708  0.7082  1
  Hg  Hg2  4  0.3697  0.4017  0.3150  1
  Hg  Hg3  4  0.4886  0.0442  0.2393  1
  I  I4  4  0.0196  0.2694  0.6297  1
  I  I5  4  0.0539  0.1121  0.0156  1
  I  I6  4  0.1032  0.3932  0.4476  1
  I  I7  4  0.1599  0.0615  0.3874  1
  I  I8  4  0.2181  0.3870  0.3062  1
  I  I9  4  0.2882  0.2114  0.7131  1
  I  I10  4  0.3460  0.1392  0.2293  1
  I  I11  4  0.3561  0.4882  0.6225  1
  I  I12  4  0.4026  0.1645  0.5604  1
]