data_[Tl16Se4O4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Se  2.5500  1.1500  1.0133
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.2418]
_cell_length_b [4.1373]
_cell_length_c [11.0704]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.5386]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tl4SeO]
_chemical_formula_sum '[Tl16 Se4 O4]'
_cell_volume [821.4054]
_cell_formula_units_Z [4]
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
[
  Tl  Tl0  4  0.0654  0.5000  0.6381  1
  Tl  Tl1  4  0.0940  0.0000  0.3454  1
  Tl  Tl2  4  0.1451  0.0000  0.9815  1
  Tl  Tl3  4  0.2428  0.0000  0.6464  1
  Se  Se4  4  0.2097  0.5000  0.8283  1
  O  O5  4  0.1150  0.0000  0.5569  1
]