data_[K12Mn12H8C48O52]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Mn  1.5500  1.4000  0.6483
  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 [P2_1/c]
_cell_length_a [8.8708]
_cell_length_b [14.2091]
_cell_length_c [15.9331]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.3063]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K3Mn3H2C12O13]
_chemical_formula_sum '[K12 Mn12 H8 C48 O52]'
_cell_volume [1969.3307]
_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  0.1804  0.0340  0.6405  1
  K  K1  4  0.1941  0.7364  0.9513  1
  K  K2  4  0.3272  0.5885  0.7091  1
  Mn  Mn3  4  0.1312  0.2166  0.3043  1
  Mn  Mn4  4  0.2467  0.1666  0.9449  1
  Mn  Mn5  4  0.3486  0.1601  0.4495  1
  H  H6  4  0.2632  0.6378  0.3245  1
  H  H7  4  0.4197  0.6816  0.3157  1
  C  C8  4  0.0128  0.1973  0.7472  1
  C  C9  4  0.0149  0.6823  0.1371  1
  C  C10  4  0.0520  0.1328  0.9447  1
  C  C11  4  0.0957  0.1195  0.2335  1
  C  C12  4  0.1945  0.2221  0.5094  1
  C  C13  4  0.2268  0.0594  0.4463  1
  C  C14  4  0.2790  0.0815  0.8679  1
  C  C15  4  0.3009  0.2459  0.7649  1
  C  C16  4  0.3255  0.1020  0.0381  1
  C  C17  4  0.4521  0.2171  0.9318  1
  C  C18  4  0.4607  0.1114  0.3776  1
  C  C19  4  0.4771  0.1330  0.5456  1
  O  O20  4  0.0669  0.0569  0.1842  1
  O  O21  4  0.0681  0.6388  0.7918  1
  O  O22  4  0.0754  0.6119  0.5528  1
  O  O23  4  0.1136  0.2006  0.5596  1
  O  O24  4  0.1187  0.6595  0.1050  1
  O  O25  4  0.1500  0.5081  0.9508  1
  O  O26  4  0.3020  0.0254  0.8168  1
  O  O27  4  0.3186  0.6973  0.3272  1
  O  O28  4  0.3747  0.0578  0.1001  1
  O  O29  4  0.4017  0.2186  0.7327  1
  O  O30  4  0.4245  0.6891  0.5790  1
  O  O31  4  0.4348  0.6133  0.8908  1
  O  O32  4  0.4634  0.5764  0.1671  1
]