data_[K12Mo8H4C4O52]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Mo  2.1600  1.4500  0.7750
  H  2.2000  0.2500  0.0000
  C  2.5500  0.7000  0.3000
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [11.6255]
_cell_length_b [6.2526]
_cell_length_c [16.6506]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [K3Mo2HCO13]
_chemical_formula_sum '[K12 Mo8 H4 C4 O52]'
_cell_volume [1210.3267]
_cell_formula_units_Z [4]
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
[
  K  K0  4  0.0681  0.7197  0.9486  1
  K  K1  4  0.0898  0.7543  0.6495  1
  K  K2  4  0.1040  0.7531  0.3505  1
  Mo  Mo3  4  0.2360  0.2026  0.0346  1
  Mo  Mo4  4  0.2363  0.2124  0.7591  1
  H  H5  4  0.0901  0.7502  0.1545  1
  C  C6  4  0.1365  0.5954  0.1524  1
  O  O7  4  0.0821  0.0669  0.0537  1
  O  O8  4  0.0873  0.1776  0.9751  1
  O  O9  4  0.0912  0.3839  0.7498  1
  O  O10  4  0.0965  0.1417  0.2500  1
  O  O11  4  0.1238  0.2436  0.3280  1
  O  O12  4  0.1268  0.4900  0.0876  1
  O  O13  4  0.1441  0.4321  0.5348  1
  O  O14  4  0.1496  0.4191  0.8274  1
  O  O15  4  0.1836  0.9729  0.7976  1
  O  O16  4  0.1916  0.9897  0.4905  1
  O  O17  4  0.1934  0.5456  0.2145  1
  O  O18  4  0.2186  0.4441  0.4633  1
  O  O19  4  0.2212  0.1387  0.6455  1
]