data_[Mn2Tl2I2O12]
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
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [5.2100]
_cell_length_b [9.3414]
_cell_length_c [5.2703]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.6803]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [MnTlIO6]
_chemical_formula_sum '[Mn2 Tl2 I2 O12]'
_cell_volume [256.4810]
_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  0.3298  0.0000  1.0
  Tl  Tl1  2  0.0000  0.0024  0.5000  1.0
  I  I2  2  0.0000  0.6644  0.0000  1.0
  O  O3  4  0.1371  0.5103  0.2017  1.0
  O  O4  4  0.1884  0.8072  0.1984  1.0
  O  O5  4  0.2094  0.1844  0.2152  1.0
]