data_[Tl11P9]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  P  2.1900  1.0000  0.5500
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [11.2563]
_cell_length_b [11.7256]
_cell_length_c [19.6076]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [111.7171]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Tl11P9]
_chemical_formula_sum '[Tl11 P9]'
_cell_volume [2404.2606]
_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
[
  Tl  Tl0  1  0.0702  0.2208  0.4845  1
  Tl  Tl1  1  0.2479  0.7092  0.5142  1
  Tl  Tl2  1  0.3652  0.4202  0.4406  1
  Tl  Tl3  1  0.5027  0.2359  0.5316  1
  Tl  Tl4  1  0.5252  0.7219  0.4554  1
  Tl  Tl5  1  0.5996  0.0043  0.3865  1
  Tl  Tl6  1  0.6381  0.4056  0.3552  1
  Tl  Tl7  1  0.6805  0.5047  0.5146  1
  Tl  Tl8  1  0.7853  0.2768  0.4526  1
  Tl  Tl9  1  0.8090  0.8279  0.5902  1
  Tl  Tl10  1  0.9251  0.6264  0.4092  1
  P  P11  1  0.0133  0.4669  0.4887  1
  P  P12  1  0.0159  0.7466  0.5332  1
  P  P13  1  0.2849  0.2622  0.5750  1
  P  P14  1  0.3132  0.4515  0.5803  1
  P  P15  1  0.4303  0.9931  0.5029  1
  P  P16  1  0.5110  0.5758  0.5722  1
  P  P17  1  0.5811  0.9430  0.5389  1
  P  P18  1  0.7724  0.0527  0.5137  1
  P  P19  1  0.9292  0.5545  0.5606  1
]