data_[Mn32P32O128]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mn  1.5500  1.4000  0.6483
  P  2.1900  1.0000  0.5500
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [17.5706]
_cell_length_b [10.3923]
_cell_length_c [17.1529]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.1246]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [MnPO4]
_chemical_formula_sum '[Mn32 P32 O128]'
_cell_volume [3073.2612]
_cell_formula_units_Z [32]
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
[
  Mn  Mn0  4  0.0553  0.4410  0.3790  1
  Mn  Mn1  4  0.0851  0.0942  0.8780  1
  Mn  Mn2  4  0.1409  0.0874  0.6272  1
  Mn  Mn3  4  0.1799  0.4450  0.1283  1
  Mn  Mn4  4  0.3038  0.1900  0.3780  1
  Mn  Mn5  4  0.3368  0.3399  0.8788  1
  Mn  Mn6  4  0.3919  0.1586  0.1279  1
  Mn  Mn7  4  0.4284  0.3048  0.6274  1
  P  P8  4  0.0249  0.4454  0.1914  1
  P  P9  4  0.1466  0.1842  0.4401  1
  P  P10  4  0.1756  0.3437  0.9394  1
  P  P11  4  0.2375  0.1599  0.1916  1
  P  P12  4  0.2717  0.3018  0.6899  1
  P  P13  4  0.3981  0.0655  0.9395  1
  P  P14  4  0.4257  0.4066  0.4389  1
  P  P15  4  0.4853  0.4123  0.1894  1
  O  O16  4  0.0098  0.1414  0.9392  1
  O  O17  4  0.0296  0.1033  0.6195  1
  O  O18  4  0.0393  0.1230  0.7680  1
  O  O19  4  0.0446  0.3746  0.2727  1
  O  O20  4  0.0827  0.2876  0.4400  1
  O  O21  4  0.0970  0.4846  0.6719  1
  O  O22  4  0.1174  0.4074  0.8704  1
  O  O23  4  0.1217  0.0837  0.3739  1
  O  O24  4  0.1559  0.3840  0.0196  1
  O  O25  4  0.1596  0.1181  0.5225  1
  O  O26  4  0.1625  0.0765  0.1766  1
  O  O27  4  0.1722  0.1949  0.9284  1
  O  O28  4  0.2111  0.3015  0.1970  1
  O  O29  4  0.2122  0.1937  0.6946  1
  O  O30  4  0.2215  0.2543  0.4272  1
  O  O31  4  0.2421  0.4016  0.6240  1
  O  O32  4  0.2598  0.3880  0.9390  1
  O  O33  4  0.2808  0.1413  0.1213  1
  O  O34  4  0.2856  0.3712  0.7712  1
  O  O35  4  0.2909  0.1220  0.2705  1
  O  O36  4  0.3336  0.0370  0.4388  1
  O  O37  4  0.3457  0.2356  0.6722  1
  O  O38  4  0.3679  0.3405  0.3709  1
  O  O39  4  0.3754  0.1652  0.8714  1
  O  O40  4  0.4063  0.3687  0.5199  1
  O  O41  4  0.4087  0.1349  0.0203  1
  O  O42  4  0.4120  0.3264  0.1740  1
  O  O43  4  0.4238  0.4453  0.9270  1
  O  O44  4  0.4584  0.4469  0.6963  1
  O  O45  4  0.4639  0.0506  0.1963  1
  O  O46  4  0.4732  0.0059  0.4285  1
  O  O47  4  0.4949  0.1553  0.6260  1
]