data_[Li16Mn15Cu3O36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  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 [8.6296]
_cell_length_b [9.2550]
_cell_length_c [10.2780]
_cell_angle_alpha [85.5555]
_cell_angle_beta [88.5073]
_cell_angle_gamma [62.5585]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li16Mn15(CuO12)3]
_chemical_formula_sum '[Li16 Mn15 Cu3 O36]'
_cell_volume [726.2736]
_cell_formula_units_Z [1]
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
[
  Li  Li0  1  0.1085  0.1158  0.2214  1
  Li  Li1  1  0.1174  0.7760  0.2222  1
  Li  Li2  1  0.1201  0.4429  0.2296  1
  Li  Li3  1  0.2261  0.9085  0.7769  1
  Li  Li4  1  0.2274  0.5484  0.7808  1
  Li  Li5  1  0.4397  0.1237  0.2196  1
  Li  Li6  1  0.4400  0.7686  0.2157  1
  Li  Li7  1  0.5442  0.2195  0.7778  1
  Li  Li8  1  0.5479  0.8964  0.7693  1
  Li  Li9  1  0.5566  0.5551  0.7768  1
  Li  Li10  1  0.7475  0.4519  0.2235  1
  Li  Li11  1  0.7669  0.7752  0.2182  1
  Li  Li12  1  0.7703  0.1298  0.2232  1
  Li  Li13  1  0.8937  0.5445  0.7781  1
  Li  Li14  1  0.8999  0.8939  0.7738  1
  Li  Li15  1  0.9142  0.2103  0.7862  1
  Mn  Mn16  1  0.1649  0.8353  0.4934  1
  Mn  Mn17  1  0.1683  0.1656  0.5047  1
  Mn  Mn18  1  0.1711  0.4933  0.5120  1
  Mn  Mn19  1  0.3319  0.6655  0.9960  1
  Mn  Mn20  1  0.3339  0.0039  0.0022  1
  Mn  Mn21  1  0.4978  0.8357  0.4906  1
  Mn  Mn22  1  0.4985  0.1670  0.5009  1
  Mn  Mn23  1  0.5015  0.4960  0.5035  1
  Mn  Mn24  1  0.6680  0.3311  0.9970  1
  Mn  Mn25  1  0.6722  0.9939  0.9956  1
  Mn  Mn26  1  0.8311  0.8356  0.4914  1
  Mn  Mn27  1  0.8334  0.1658  0.5007  1
  Mn  Mn28  1  0.8363  0.4959  0.5076  1
  Mn  Mn29  1  0.9953  0.6723  0.0034  1
  Mn  Mn30  1  0.9976  0.3384  0.0029  1
  Cu  Cu31  1  0.0055  0.9964  0.0023  1
  Cu  Cu32  1  0.3330  0.3344  1.0000  1
  Cu  Cu33  1  0.6610  0.6705  0.9963  1
  O  O34  1  0.0400  0.0917  0.3957  1
  O  O35  1  0.0468  0.7438  0.3945  1
  O  O36  1  0.0599  0.3896  0.4137  1
  O  O37  1  0.0881  0.4762  0.9068  1
  O  O38  1  0.1248  0.7499  0.8810  1
  O  O39  1  0.1256  0.0975  0.8956  1
  O  O40  1  0.1962  0.5887  0.1113  1
  O  O41  1  0.2057  0.2479  0.1153  1
  O  O42  1  0.2170  0.9089  0.1195  1
  O  O43  1  0.2768  0.9399  0.5911  1
  O  O44  1  0.2887  0.5884  0.6066  1
  O  O45  1  0.2985  0.2362  0.6090  1
  O  O46  1  0.3711  0.0929  0.3945  1
  O  O47  1  0.3794  0.7440  0.3932  1
  O  O48  1  0.3893  0.3874  0.4149  1
  O  O49  1  0.4477  0.7608  0.8777  1
  O  O50  1  0.4607  0.4205  0.8845  1
  O  O51  1  0.4724  0.0765  0.8875  1
  O  O52  1  0.5405  0.5719  0.1048  1
  O  O53  1  0.5408  0.9188  0.1173  1
  O  O54  1  0.5795  0.1908  0.0921  1
  O  O55  1  0.6102  0.9384  0.5889  1
  O  O56  1  0.6200  0.5886  0.6035  1
  O  O57  1  0.6276  0.2389  0.6064  1
  O  O58  1  0.7070  0.0912  0.3931  1
  O  O59  1  0.7142  0.7413  0.3930  1
  O  O60  1  0.7266  0.3894  0.4101  1
  O  O61  1  0.7779  0.7878  0.8960  1
  O  O62  1  0.7917  0.0851  0.8842  1
  O  O63  1  0.7985  0.4143  0.8815  1
  O  O64  1  0.8665  0.2554  0.1186  1
  O  O65  1  0.8775  0.5787  0.1167  1
  O  O66  1  0.8900  0.8760  0.1016  1
  O  O67  1  0.9422  0.9410  0.5902  1
  O  O68  1  0.9525  0.5898  0.6080  1
  O  O69  1  0.9595  0.2385  0.6076  1
]