data_[Tl2Cu4Se4O20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Cu  1.9000  1.3500  0.8200
  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 [9.7282]
_cell_length_b [6.2379]
_cell_length_c [9.1240]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.7363]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [TlCu2(SeO5)2]
_chemical_formula_sum '[Tl2 Cu4 Se4 O20]'
_cell_volume [485.4904]
_cell_formula_units_Z [2]
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  2  0.0000  0.5000  0.5000  1.0
  Cu  Cu1  4  0.2500  0.2500  0.0000  1.0
  Se  Se2  4  0.0570  0.0000  0.2563  1.0
  O  O3  8  0.0604  0.2262  0.7945  1.0
  O  O4  4  0.1623  0.0000  0.1578  1.0
  O  O5  4  0.1637  0.0000  0.4607  1.0
  O  O6  4  0.1799  0.5000  0.0386  1.0
]