data_[Tl4Cu4O12]
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
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.5448]
_cell_length_b [12.7456]
_cell_length_c [5.6380]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [TlCuO3]
_chemical_formula_sum '[Tl4 Cu4 O12]'
_cell_volume [254.7286]
_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  0.3736  0.0211  1.0
  Cu  Cu1  4  0.0000  0.1209  0.0430  1.0
  O  O2  4  0.0000  0.0745  0.7336  1.0
  O  O3  4  0.0000  0.2026  0.3138  1.0
  O  O4  4  0.0000  0.4178  0.5945  1.0
]