data_[Tl4Bi4Se4O4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Bi  2.0200  1.6000  1.0350
  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 [5.5540]
_cell_length_b [5.5061]
_cell_length_c [12.3037]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.3115]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [TlBiSeO]
_chemical_formula_sum '[Tl4 Bi4 Se4 O4]'
_cell_volume [375.1980]
_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  0.2371  0.5000  0.6105  1
  Bi  Bi1  4  0.2294  0.5000  0.8959  1
  Se  Se2  4  0.2284  0.0000  0.7460  1
  O  O3  4  0.0000  0.2512  0.0000  1
]