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 [8.1114]
_cell_length_b [8.1145]
_cell_length_c [8.3707]
_cell_angle_alpha [90.4119]
_cell_angle_beta [117.3362]
_cell_angle_gamma [118.7615]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [NaMn(TlI3)2]
_chemical_formula_sum '[Na1 Mn1 Tl2 I6]'
_cell_volume [410.2242]
_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  1.0
  Mn  Mn1  1  0.3444  0.3196  0.6711  1.0
  Tl  Tl2  1  0.9199  0.5497  0.4457  1.0
  Tl  Tl3  1  0.9300  0.0187  0.9809  1.0
  I  I4  1  0.2322  0.4544  0.8764  1.0
  I  I5  1  0.2780  0.0140  0.8169  1.0
  I  I6  1  0.4446  0.1830  0.4548  1.0
  I  I7  1  0.4447  0.6475  0.5524  1.0
  I  I8  1  0.8498  0.5630  0.0049  1.0
  I  I9  1  0.8682  0.1020  0.3500  1.0
]