data_[Pa1Tl3Cu2O6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pa  1.5000  1.8000  1.0400
  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 [P-3m1]
_cell_length_a [6.2035]
_cell_length_b [6.2035]
_cell_length_c [7.2537]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [PaTl3(CuO3)2]
_chemical_formula_sum '[Pa1 Tl3 Cu2 O6]'
_cell_volume [241.7514]
_cell_formula_units_Z [1]
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
[
  Pa  Pa0  1  0.0000  0.0000  0.5000  1
  Tl  Tl1  2  0.3333  0.6667  0.7272  1
  Tl  Tl2  1  0.0000  0.0000  0.0000  1
  Cu  Cu3  2  0.3333  0.6667  0.3131  1
  O  O4  6  0.1608  0.3216  0.3168  1
]