data_[Mn2Tl8I14]
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
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.2404]
_cell_length_b [5.6658]
_cell_length_c [11.5624]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.1105]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [MnTl4I7]
_chemical_formula_sum '[Mn2 Tl8 I14]'
_cell_volume [1085.0775]
_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  0.0000  0.0000  0.0000  1
  Tl  Tl1  4  0.0213  0.5000  0.7134  1
  Tl  Tl2  4  0.2476  0.5000  0.3105  1
  I  I3  4  0.1115  0.0000  0.2183  1
  I  I4  4  0.1225  0.0000  0.8799  1
  I  I5  4  0.1533  0.5000  0.5384  1
  I  I6  2  0.0000  0.5000  0.0000  1
]