data_[Mn2Tl1Hg1I8]
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 [P-1]
_cell_length_a [7.7766]
_cell_length_b [7.8818]
_cell_length_c [8.8664]
_cell_angle_alpha [88.6251]
_cell_angle_beta [83.6990]
_cell_angle_gamma [85.1881]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Mn2TlHgI8]
_chemical_formula_sum '[Mn2 Tl1 Hg1 I8]'
_cell_volume [538.2058]
_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
[
  Mn  Mn0  2  0.4288  0.2564  0.4531  1.0
  Tl  Tl1  1  0.0000  0.5000  0.0000  1.0
  Hg  Hg2  1  0.0000  0.0000  0.0000  1.0
  I  I3  2  0.1448  0.2983  0.3122  1.0
  I  I4  2  0.2492  0.8055  0.1152  1.0
  I  I5  2  0.3073  0.9906  0.6394  1.0
  I  I6  2  0.3954  0.4801  0.7001  1.0
]