data_[Tl4Cu4Se4O20]
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/c]
_cell_length_a [8.4848]
_cell_length_b [8.9957]
_cell_length_c [7.7695]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.5787]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [TlCuSeO5]
_chemical_formula_sum '[Tl4 Cu4 Se4 O20]'
_cell_volume [525.6398]
_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  0.0000  0.0000  0.0000  1.0
  Cu  Cu1  4  0.0000  0.3102  0.7500  1.0
  Se  Se2  4  0.0000  0.3776  0.2500  1.0
  O  O3  8  0.0032  0.2740  0.4316  1.0
  O  O4  8  0.1682  0.4920  0.8337  1.0
  O  O5  4  0.0000  0.1044  0.7500  1.0
]