data_[Mn16Cu14O40]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mn  1.5500  1.4000  0.6483
  Cu  1.9000  1.3500  0.8200
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.8179]
_cell_length_b [5.9091]
_cell_length_c [24.3397]
_cell_angle_alpha [88.3146]
_cell_angle_beta [83.7938]
_cell_angle_gamma [61.8844]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Mn8Cu7O20]
_chemical_formula_sum '[Mn16 Cu14 O40]'
_cell_volume [733.4783]
_cell_formula_units_Z [2]
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  1  0.0465  0.4871  0.4269  1
  Mn  Mn1  1  0.1485  0.1822  0.5264  1
  Mn  Mn2  1  0.1492  0.6765  0.5269  1
  Mn  Mn3  1  0.1902  0.4234  0.2041  1
  Mn  Mn4  1  0.2501  0.8763  0.6254  1
  Mn  Mn5  1  0.3503  0.5748  0.7247  1
  Mn  Mn6  1  0.3504  0.0747  0.7247  1
  Mn  Mn7  1  0.3913  0.8300  0.4029  1
  Mn  Mn8  1  0.4500  0.2731  0.8239  1
  Mn  Mn9  1  0.5489  0.4712  0.9228  1
  Mn  Mn10  1  0.5502  0.9717  0.9232  1
  Mn  Mn11  1  0.6519  0.6632  0.0258  1
  Mn  Mn12  1  0.7464  0.3771  0.1246  1
  Mn  Mn13  1  0.8480  0.0765  0.2266  1
  Mn  Mn14  1  0.9470  0.7853  0.3248  1
  Mn  Mn15  1  0.9930  0.0090  0.0040  1
  Cu  Cu16  1  0.0484  0.4732  0.9238  1
  Cu  Cu17  1  0.1043  0.9357  0.8470  1
  Cu  Cu18  1  0.2478  0.8739  0.1255  1
  Cu  Cu19  1  0.3065  0.3216  0.0466  1
  Cu  Cu20  1  0.4496  0.2819  0.3258  1
  Cu  Cu21  1  0.5068  0.7300  0.2467  1
  Cu  Cu22  1  0.5967  0.2134  0.6020  1
  Cu  Cu23  1  0.6494  0.6799  0.5265  1
  Cu  Cu24  1  0.7069  0.1440  0.4476  1
  Cu  Cu25  1  0.7453  0.8758  0.1251  1
  Cu  Cu26  1  0.7967  0.6112  0.8008  1
  Cu  Cu27  1  0.8501  0.0749  0.7247  1
  Cu  Cu28  1  0.9031  0.5386  0.6494  1
  Cu  Cu29  1  0.9492  0.2804  0.3261  1
  O  O30  1  0.0144  0.2417  0.1771  1
  O  O31  1  0.0254  0.7695  0.1769  1
  O  O32  1  0.0821  0.1769  0.6747  1
  O  O33  1  0.0946  0.7129  0.6733  1
  O  O34  1  0.1271  0.9160  0.2736  1
  O  O35  1  0.1341  0.4506  0.2848  1
  O  O36  1  0.1722  0.9035  0.7649  1
  O  O37  1  0.1813  0.4008  0.7712  1
  O  O38  1  0.2140  0.6476  0.3779  1
  O  O39  1  0.2269  0.1839  0.3792  1
  O  O40  1  0.2803  0.5740  0.8734  1
  O  O41  1  0.2949  0.1089  0.8723  1
  O  O42  1  0.3198  0.3545  0.4805  1
  O  O43  1  0.3284  0.8496  0.4846  1
  O  O44  1  0.3750  0.2983  0.9635  1
  O  O45  1  0.3790  0.7973  0.9699  1
  O  O46  1  0.4068  0.0389  0.5770  1
  O  O47  1  0.4192  0.5752  0.5760  1
  O  O48  1  0.4758  0.9588  0.0706  1
  O  O49  1  0.4920  0.4994  0.0719  1
  O  O50  1  0.5191  0.7488  0.6783  1
  O  O51  1  0.5283  0.2461  0.6844  1
  O  O52  1  0.5673  0.2357  0.1770  1
  O  O53  1  0.5681  0.6951  0.1637  1
  O  O54  1  0.6058  0.4369  0.7762  1
  O  O55  1  0.6186  0.9724  0.7747  1
  O  O56  1  0.6788  0.3708  0.2734  1
  O  O57  1  0.6889  0.9096  0.2737  1
  O  O58  1  0.7198  0.1445  0.8765  1
  O  O59  1  0.7273  0.6434  0.8834  1
  O  O60  1  0.7669  0.1022  0.3656  1
  O  O61  1  0.7707  0.6411  0.3790  1
  O  O62  1  0.8106  0.8328  0.9759  1
  O  O63  1  0.8223  0.3592  0.9725  1
  O  O64  1  0.8819  0.7856  0.4774  1
  O  O65  1  0.8931  0.3202  0.4745  1
  O  O66  1  0.9270  0.5076  0.0711  1
  O  O67  1  0.9351  0.0426  0.0843  1
  O  O68  1  0.9718  0.5065  0.5670  1
  O  O69  1  0.9824  0.0039  0.5725  1
]