data_[Gd6Mo12O45]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Gd  1.2000  1.8000  1.0750
  Mo  2.1600  1.4500  0.7750
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.4734]
_cell_length_b [11.0785]
_cell_length_c [11.6377]
_cell_angle_alpha [104.4926]
_cell_angle_beta [109.0755]
_cell_angle_gamma [108.9999]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Gd2Mo4O15]
_chemical_formula_sum '[Gd6 Mo12 O45]'
_cell_volume [1000.7299]
_cell_formula_units_Z [3]
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
[
  Gd  Gd0  2  0.2141  0.0550  0.5890  1
  Gd  Gd1  2  0.2351  0.2250  0.1751  1
  Gd  Gd2  2  0.3350  0.6586  0.7972  1
  Mo  Mo3  2  0.0669  0.8696  0.2021  1
  Mo  Mo4  2  0.0859  0.3111  0.4484  1
  Mo  Mo5  2  0.0908  0.5336  0.1822  1
  Mo  Mo6  2  0.2657  0.9821  0.9185  1
  Mo  Mo7  2  0.4163  0.7783  0.5198  1
  Mo  Mo8  2  0.4774  0.5648  0.1333  1
  O  O9  2  0.0308  0.9340  0.3428  1
  O  O10  2  0.0337  0.1571  0.4877  1
  O  O11  2  0.0521  0.9179  0.8872  1
  O  O12  2  0.0953  0.5075  0.8015  1
  O  O13  2  0.1030  0.6963  0.6613  1
  O  O14  2  0.1117  0.3792  0.1673  1
  O  O15  2  0.1192  0.2105  0.9493  1
  O  O16  2  0.1489  0.7451  0.2234  1
  O  O17  2  0.1933  0.4646  0.5970  1
  O  O18  2  0.2198  0.0128  0.1992  1
  O  O19  2  0.2245  0.3067  0.3750  1
  O  O20  2  0.2453  0.6194  0.3811  1
  O  O21  2  0.2858  0.0172  0.7809  1
  O  O22  2  0.3253  0.6099  0.1641  1
  O  O23  2  0.3334  0.8527  0.9407  1
  O  O24  2  0.3341  0.2841  0.7515  1
  O  O25  2  0.3421  0.9053  0.5501  1
  O  O26  2  0.3834  0.1447  0.0663  1
  O  O27  2  0.4147  0.5583  0.9582  1
  O  O28  2  0.4148  0.1630  0.5209  1
  O  O29  2  0.4529  0.4257  0.1980  1
  O  O30  2  0.4740  0.7344  0.6621  1
  O  O31  1  0.0000  0.5000  0.0000  1
]