data_[Tm1Tl2I1O8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tm  1.2500  1.7500  1.0950
  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 [P2/m]
_cell_length_a [5.0711]
_cell_length_b [6.7378]
_cell_length_c [5.0925]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.2087]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [TmTl2IO8]
_chemical_formula_sum '[Tm1 Tl2 I1 O8]'
_cell_volume [173.8743]
_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
[
  Tm  Tm0  1  0.0000  0.5000  0.0000  1.0
  Tl  Tl1  2  0.5000  0.2502  0.5000  1.0
  I  I2  1  0.0000  0.0000  0.0000  1.0
  O  O3  4  0.1794  0.2115  0.8320  1.0
  O  O4  2  0.2701  0.0000  0.2856  1.0
  O  O5  2  0.2979  0.5000  0.3073  1.0
]