data_[Li1Mn1Tl2I6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  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 [7.7885]
_cell_length_b [7.9959]
_cell_length_c [8.5039]
_cell_angle_alpha [63.3752]
_cell_angle_beta [63.5711]
_cell_angle_gamma [64.6428]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiMn(TlI3)2]
_chemical_formula_sum '[Li1 Mn1 Tl2 I6]'
_cell_volume [406.2647]
_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
[
  Li  Li0  1  0.7252  0.6489  0.7987  1.0
  Mn  Mn1  1  0.3031  0.9885  0.3636  1.0
  Tl  Tl2  1  0.0171  0.9271  0.9982  1.0
  Tl  Tl3  1  0.5785  0.3698  0.5485  1.0
  I  I4  1  0.0316  0.2214  0.1914  1.0
  I  I5  1  0.0964  0.7154  0.6709  1.0
  I  I6  1  0.1854  0.2424  0.5389  1.0
  I  I7  1  0.4634  0.7641  0.1393  1.0
  I  I8  1  0.6099  0.3183  0.9604  1.0
  I  I9  1  0.6510  0.8194  0.4517  1.0
]