data_[Mn2Tl4Hg2I12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mn  1.5500  1.4000  0.6483
  Tl  1.6200  1.9000  1.3325
  Hg  2.0000  1.5000  1.2450
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.3123]
_cell_length_b [8.7150]
_cell_length_c [13.3559]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.8505]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [MnTl2HgI6]
_chemical_formula_sum '[Mn2 Tl4 Hg2 I12]'
_cell_volume [803.5219]
_cell_formula_units_Z [2]
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
[
  Mn  Mn0  2  0.5000  0.0000  0.0000  1.0
  Tl  Tl1  4  0.3162  0.0983  0.2688  1.0
  Hg  Hg2  2  0.0000  0.0000  0.5000  1.0
  I  I3  4  0.1218  0.0153  0.7394  1.0
  I  I4  4  0.2650  0.6656  0.5517  1.0
  I  I5  4  0.3782  0.2162  0.5496  1.0
]