data_[Na1Mn1Tl2I6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  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 [P1]
_cell_length_a [8.0662]
_cell_length_b [8.0831]
_cell_length_c [8.3388]
_cell_angle_alpha [90.4005]
_cell_angle_beta [117.5177]
_cell_angle_gamma [118.6955]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [NaMn(TlI3)2]
_chemical_formula_sum '[Na1 Mn1 Tl2 I6]'
_cell_volume [404.2459]
_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
[
  Na  Na0  1  0.3649  0.8095  0.1853  1
  Mn  Mn1  1  0.3445  0.3195  0.6713  1
  Tl  Tl2  1  0.9198  0.5500  0.4457  1
  Tl  Tl3  1  0.9300  0.0189  0.9807  1
  I  I4  1  0.2321  0.4547  0.8767  1
  I  I5  1  0.2781  0.0135  0.8172  1
  I  I6  1  0.4448  0.1828  0.4545  1
  I  I7  1  0.4448  0.6480  0.5520  1
  I  I8  1  0.8497  0.5629  0.0048  1
  I  I9  1  0.8683  0.1019  0.3502  1
]