data_[Th4P5O23]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  P  2.1900  1.0000  0.5500
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.7643]
_cell_length_b [7.1069]
_cell_length_c [11.0814]
_cell_angle_alpha [89.3024]
_cell_angle_beta [74.3390]
_cell_angle_gamma [89.4784]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Th4P5O23]
_chemical_formula_sum '[Th4 P5 O23]'
_cell_volume [512.8933]
_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
[
  Th  Th0  1  0.0112  0.2492  0.7111  1
  Th  Th1  1  0.3120  0.7380  0.7177  1
  Th  Th2  1  0.7176  0.2490  0.2872  1
  Th  Th3  1  0.9986  0.7375  0.2738  1
  P  P4  1  0.1017  0.3647  0.9933  1
  P  P5  1  0.1452  0.2454  0.3656  1
  P  P6  1  0.4946  0.7501  0.3581  1
  P  P7  1  0.5107  0.2400  0.6386  1
  P  P8  1  0.8824  0.7571  0.6315  1
  O  O9  1  0.0049  0.9471  0.1022  1
  O  O10  1  0.0216  0.4300  0.3595  1
  O  O11  1  0.0255  0.0905  0.3153  1
  O  O12  1  0.1293  0.2049  0.5041  1
  O  O13  1  0.1391  0.5770  0.9177  1
  O  O14  1  0.2969  0.2633  0.9815  1
  O  O15  1  0.3360  0.6690  0.9149  1
  O  O16  1  0.3386  0.7536  0.2806  1
  O  O17  1  0.3590  0.0749  0.6877  1
  O  O18  1  0.3689  0.4177  0.6630  1
  O  O19  1  0.3707  0.2561  0.2897  1
  O  O20  1  0.3954  0.7539  0.4990  1
  O  O21  1  0.6091  0.2259  0.4967  1
  O  O22  1  0.6392  0.5722  0.3256  1
  O  O23  1  0.6486  0.9185  0.3183  1
  O  O24  1  0.6531  0.7623  0.6959  1
  O  O25  1  0.6762  0.2476  0.7081  1
  O  O26  1  0.8940  0.7992  0.0825  1
  O  O27  1  0.9226  0.7811  0.4899  1
  O  O28  1  0.9518  0.2867  0.9211  1
  O  O29  1  0.9690  0.4166  0.1275  1
  O  O30  1  0.9840  0.5713  0.6640  1
  O  O31  1  0.9894  0.9141  0.6907  1
]