data_[Li24Mn1Cr11O36]
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
  Cr  1.6600  1.4000  0.9400
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.0796]
_cell_length_b [10.5865]
_cell_length_c [13.0258]
_cell_angle_alpha [112.8556]
_cell_angle_beta [96.6880]
_cell_angle_gamma [95.6180]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li24MnCr11O36]
_chemical_formula_sum '[Li24 Mn1 Cr11 O36]'
_cell_volume [633.1909]
_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  0.0001  0.0002  0.2502  1
  Li  Li1  1  0.0005  0.4999  0.5004  1
  Li  Li2  1  0.1130  0.7270  0.7270  1
  Li  Li3  1  0.1151  0.7252  0.2262  1
  Li  Li4  1  0.2193  0.9397  0.9396  1
  Li  Li5  1  0.2199  0.9402  0.4401  1
  Li  Li6  1  0.3334  0.6665  0.9167  1
  Li  Li7  1  0.3339  0.1665  0.6664  1
  Li  Li8  1  0.3339  0.1680  0.1672  1
  Li  Li9  1  0.3339  0.6657  0.4159  1
  Li  Li10  1  0.4468  0.3934  0.3927  1
  Li  Li11  1  0.4477  0.3944  0.8936  1
  Li  Li12  1  0.5528  0.6066  0.6065  1
  Li  Li13  1  0.5531  0.6060  0.1075  1
  Li  Li14  1  0.6650  0.8332  0.3331  1
  Li  Li15  1  0.6663  0.3333  0.5831  1
  Li  Li16  1  0.6672  0.8333  0.8329  1
  Li  Li17  1  0.6674  0.3338  0.0837  1
  Li  Li18  1  0.7794  0.0606  0.5602  1
  Li  Li19  1  0.7797  0.0604  0.0607  1
  Li  Li20  1  0.8869  0.2737  0.2732  1
  Li  Li21  1  0.8872  0.2727  0.7728  1
  Li  Li22  1  0.9992  0.4998  0.0010  1
  Li  Li23  1  0.9994  0.9996  0.7496  1
  Mn  Mn24  1  0.2240  0.4450  0.1941  1
  Cr  Cr25  1  0.1089  0.2192  0.4693  1
  Cr  Cr26  1  0.1099  0.2185  0.9686  1
  Cr  Cr27  1  0.2236  0.4474  0.6974  1
  Cr  Cr28  1  0.4397  0.8859  0.6368  1
  Cr  Cr29  1  0.4436  0.8863  0.1355  1
  Cr  Cr30  1  0.5559  0.1137  0.3642  1
  Cr  Cr31  1  0.5579  0.1149  0.8642  1
  Cr  Cr32  1  0.7764  0.5525  0.8026  1
  Cr  Cr33  1  0.7822  0.5547  0.3035  1
  Cr  Cr34  1  0.8857  0.7794  0.5315  1
  Cr  Cr35  1  0.8907  0.7808  0.0308  1
  O  O36  1  0.0235  0.2577  0.1213  1
  O  O37  1  0.0245  0.2571  0.6214  1
  O  O38  1  0.0941  0.4730  0.3342  1
  O  O39  1  0.0990  0.4705  0.8335  1
  O  O40  1  0.1137  0.9547  0.0914  1
  O  O41  1  0.1151  0.9535  0.5910  1
  O  O42  1  0.2166  0.7121  0.5749  1
  O  O43  1  0.2197  0.7127  0.0752  1
  O  O44  1  0.2344  0.1959  0.3334  1
  O  O45  1  0.2350  0.1970  0.8336  1
  O  O46  1  0.3088  0.4093  0.5452  1
  O  O47  1  0.3111  0.4093  0.0455  1
  O  O48  1  0.3582  0.9242  0.7883  1
  O  O49  1  0.3582  0.9242  0.2882  1
  O  O50  1  0.4324  0.1376  0.5005  1
  O  O51  1  0.4324  0.1368  0.9997  1
  O  O52  1  0.4471  0.6210  0.7581  1
  O  O53  1  0.4514  0.6226  0.2603  1
  O  O54  1  0.5445  0.3793  0.2405  1
  O  O55  1  0.5527  0.3789  0.7418  1
  O  O56  1  0.5678  0.8627  0.9995  1
  O  O57  1  0.5704  0.8629  0.5009  1
  O  O58  1  0.6421  0.0762  0.2118  1
  O  O59  1  0.6431  0.0768  0.7126  1
  O  O60  1  0.6914  0.5905  0.9547  1
  O  O61  1  0.6935  0.5909  0.4563  1
  O  O62  1  0.7639  0.8055  0.6686  1
  O  O63  1  0.7653  0.8037  0.1664  1
  O  O64  1  0.7802  0.2875  0.4244  1
  O  O65  1  0.7807  0.2879  0.9247  1
  O  O66  1  0.8860  0.0453  0.4084  1
  O  O67  1  0.8865  0.0457  0.9091  1
  O  O68  1  0.9013  0.5294  0.6666  1
  O  O69  1  0.9096  0.5255  0.1637  1
  O  O70  1  0.9707  0.7414  0.3769  1
  O  O71  1  0.9754  0.7428  0.8786  1
]