data_[Tl8Cu16P16O56]
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
  P  2.1900  1.0000  0.5500
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [8.9921]
_cell_length_b [9.4155]
_cell_length_c [16.7147]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [TlCu2P2O7]
_chemical_formula_sum '[Tl8 Cu16 P16 O56]'
_cell_volume [1415.1474]
_cell_formula_units_Z [8]
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  8  0.2076  0.0012  0.3330  1
  Cu  Cu1  8  0.0440  0.7396  0.1829  1
  Cu  Cu2  8  0.2218  0.0208  0.5668  1
  P  P3  8  0.0770  0.2107  0.9819  1
  P  P4  8  0.0776  0.2154  0.1498  1
  O  O5  8  0.0101  0.6878  0.4337  1
  O  O6  8  0.0420  0.6808  0.5819  1
  O  O7  8  0.0440  0.6796  0.2882  1
  O  O8  8  0.1217  0.1271  0.6533  1
  O  O9  8  0.1306  0.1345  0.4795  1
  O  O10  8  0.2027  0.1003  0.9800  1
  O  O11  8  0.2111  0.1136  0.1527  1
]