# generated using pymatgen
data_Li4Ca2B16(H2O5)7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.79785411
_cell_length_b   10.61752503
_cell_length_c   20.27333709
_cell_angle_alpha   93.77513519
_cell_angle_beta   90.00000000
_cell_angle_gamma   108.67043645
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Ca2B16(H2O5)7
_chemical_formula_sum   'Li8 Ca4 B32 H28 O70'
_cell_volume   1382.90134847
_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
  Li  Li0  1  0.11244446  0.37154146  0.22927764  1
  Li  Li1  1  0.74090300  0.62845854  0.27072236  1
  Li  Li2  1  0.88755554  0.62845854  0.77072236  1
  Li  Li3  1  0.25909700  0.37154146  0.72927764  1
  Li  Li4  1  0.50970179  0.90980888  0.15908298  1
  Li  Li5  1  0.59989291  0.09019112  0.34091702  1
  Li  Li6  1  0.49029821  0.09019112  0.84091702  1
  Li  Li7  1  0.40010709  0.90980888  0.65908298  1
  Ca  Ca8  1  0.38126863  0.53416534  0.40815758  1
  Ca  Ca9  1  0.84710329  0.46583466  0.09184242  1
  Ca  Ca10  1  0.61873137  0.46583466  0.59184242  1
  Ca  Ca11  1  0.15289671  0.53416534  0.90815758  1
  B  B12  1  0.12462604  0.57605119  0.30535958  1
  B  B13  1  0.54857485  0.42394881  0.19464042  1
  B  B14  1  0.87537396  0.42394881  0.69464042  1
  B  B15  1  0.45142515  0.57605119  0.80535958  1
  B  B16  1  0.20803126  0.65876185  0.19331382  1
  B  B17  1  0.54926941  0.34123815  0.30668618  1
  B  B18  1  0.79196874  0.34123815  0.80668618  1
  B  B19  1  0.45073059  0.65876185  0.69331382  1
  B  B20  1  0.44598797  0.78037230  0.28947275  1
  B  B21  1  0.66561567  0.21962770  0.21052725  1
  B  B22  1  0.55401203  0.21962770  0.71052725  1
  B  B23  1  0.33438433  0.78037230  0.78947275  1
  B  B24  1  0.93473005  0.63994000  0.40346722  1
  B  B25  1  0.29479005  0.36006000  0.09653278  1
  B  B26  1  0.06526995  0.36006000  0.59653278  1
  B  B27  1  0.70520995  0.63994000  0.90346722  1
  B  B28  1  0.73379185  0.70218478  0.49506769  1
  B  B29  1  0.03160707  0.29781522  0.00493231  1
  B  B30  1  0.26620815  0.29781522  0.50493231  1
  B  B31  1  0.96839293  0.70218478  0.99506769  1
  B  B32  1  0.05858770  0.65284288  0.51797952  1
  B  B33  1  0.40574482  0.34715712  0.98202048  1
  B  B34  1  0.94141230  0.34715712  0.48202048  1
  B  B35  1  0.59425518  0.65284288  0.01797952  1
  B  B36  1  0.26736026  0.69973848  0.06836005  1
  B  B37  1  0.56762178  0.30026152  0.43163995  1
  B  B38  1  0.73263974  0.30026152  0.93163995  1
  B  B39  1  0.43237822  0.69973848  0.56836005  1
  B  B40  1  0.70775653  0.91323088  0.54721551  1
  B  B41  1  0.79452564  0.08676912  0.95278449  1
  B  B42  1  0.29224347  0.08676912  0.45278449  1
  B  B43  1  0.20547436  0.91323088  0.04721551  1
  H  H44  1  0.92769965  0.08461661  0.53800597  1
  H  H45  1  0.84308304  0.91538339  0.96199403  1
  H  H46  1  0.07230035  0.91538339  0.46199403  1
  H  H47  1  0.15691696  0.08461661  0.03800597  1
  H  H48  1  0.97912045  0.39196360  0.34684798  1
  H  H49  1  0.58715685  0.60803640  0.15315202  1
  H  H50  1  0.02087955  0.60803640  0.65315202  1
  H  H51  1  0.41284315  0.39196360  0.84684798  1
  H  H52  1  0.34128360  0.88658714  0.36223533  1
  H  H53  1  0.45469646  0.11341286  0.13776467  1
  H  H54  1  0.65871640  0.11341286  0.63776467  1
  H  H55  1  0.54530354  0.88658714  0.86223533  1
  H  H56  1  0.75449881  0.87048072  0.31370481  1
  H  H57  1  0.88401810  0.12951928  0.18629519  1
  H  H58  1  0.24550119  0.12951928  0.68629519  1
  H  H59  1  0.11598190  0.87048072  0.81370481  1
  H  H60  1  0.87381959  0.92340668  0.10694737  1
  H  H61  1  0.95041291  0.07659332  0.39305263  1
  H  H62  1  0.12618041  0.07659332  0.89305263  1
  H  H63  1  0.04958709  0.92340668  0.60694737  1
  H  H64  1  0.90416614  0.92479913  0.18413235  1
  H  H65  1  0.97936701  0.07520087  0.31586765  1
  H  H66  1  0.09583386  0.07520087  0.81586765  1
  H  H67  1  0.02063299  0.92479913  0.68413235  1
  H  H68  1  0.18487573  0.94293792  0.27263928  1
  H  H69  1  0.24193781  0.05706208  0.22736072  1
  H  H70  1  0.81512427  0.05706208  0.72736072  1
  H  H71  1  0.75806219  0.94293792  0.77263928  1
  O  O72  1  0.33157969  0.66278083  0.32426337  1
  O  O73  1  0.66879885  0.33721917  0.17573663  1
  O  O74  1  0.66842031  0.33721917  0.67573663  1
  O  O75  1  0.33120115  0.66278083  0.82426337  1
  O  O76  1  0.08758157  0.56379772  0.23311678  1
  O  O77  1  0.52378386  0.43620228  0.26688322  1
  O  O78  1  0.91241843  0.43620228  0.76688322  1
  O  O79  1  0.47621614  0.56379772  0.73311678  1
  O  O80  1  0.37004120  0.76561512  0.21805315  1
  O  O81  1  0.60442608  0.23438488  0.28194685  1
  O  O82  1  0.62995880  0.23438488  0.78194685  1
  O  O83  1  0.39557392  0.76561512  0.71805315  1
  O  O84  1  0.09270527  0.64077604  0.44925304  1
  O  O85  1  0.45192924  0.35922396  0.05074696  1
  O  O86  1  0.90729473  0.35922396  0.55074696  1
  O  O87  1  0.54807076  0.64077604  0.94925304  1
  O  O88  1  0.75646355  0.66190225  0.42486909  1
  O  O89  1  0.09456130  0.33809775  0.07513091  1
  O  O90  1  0.24353645  0.33809775  0.57513091  1
  O  O91  1  0.90543870  0.66190225  0.92486909  1
  O  O92  1  0.86252985  0.64829409  0.53775620  1
  O  O93  1  0.21423576  0.35170591  0.96224380  1
  O  O94  1  0.13747015  0.35170591  0.46224380  1
  O  O95  1  0.78576424  0.64829409  0.03775620  1
  O  O96  1  0.20507715  0.66289258  0.56473690  1
  O  O97  1  0.54218457  0.33710742  0.93526310  1
  O  O98  1  0.79492285  0.33710742  0.43526310  1
  O  O99  1  0.45781543  0.66289258  0.06473690  1
  O  O100  1  0.51550523  0.64681957  0.51044458  1
  O  O101  1  0.86868566  0.35318043  0.98955542  1
  O  O102  1  0.48449477  0.35318043  0.48955542  1
  O  O103  1  0.13131434  0.64681957  0.01044458  1
  O  O104  1  0.81101037  0.84948616  0.50520755  1
  O  O105  1  0.96152420  0.15051384  0.99479245  1
  O  O106  1  0.18898963  0.15051384  0.49479245  1
  O  O107  1  0.03847580  0.84948616  0.00520755  1
  O  O108  1  0.32183549  0.84810853  0.07769554  1
  O  O109  1  0.47372697  0.15189147  0.42230446  1
  O  O110  1  0.67816451  0.15189147  0.92230446  1
  O  O111  1  0.52627303  0.84810853  0.57769554  1
  O  O112  1  0.79647901  0.04928133  0.56175997  1
  O  O113  1  0.74719768  0.95071867  0.93824003  1
  O  O114  1  0.20352099  0.95071867  0.43824003  1
  O  O115  1  0.25280232  0.04928133  0.06175997  1
  O  O116  1  0.95538342  0.61850031  0.33711863  1
  O  O117  1  0.33688311  0.38149969  0.16288137  1
  O  O118  1  0.04461658  0.38149969  0.66288137  1
  O  O119  1  0.66311689  0.61850031  0.83711863  1
  O  O120  1  0.41352902  0.90383990  0.32011817  1
  O  O121  1  0.50968912  0.09616010  0.17988183  1
  O  O122  1  0.58647098  0.09616010  0.67988183  1
  O  O123  1  0.49031088  0.90383990  0.82011817  1
  O  O124  1  0.66817631  0.79197860  0.28748849  1
  O  O125  1  0.87619772  0.20802140  0.21251151  1
  O  O126  1  0.33182369  0.20802140  0.71251151  1
  O  O127  1  0.12380228  0.79197860  0.78748849  1
  O  O128  1  0.10882329  0.43975589  0.32594561  1
  O  O129  1  0.66906740  0.56024411  0.17405439  1
  O  O130  1  0.89117671  0.56024411  0.67405439  1
  O  O131  1  0.33093260  0.43975589  0.82594561  1
  O  O132  1  0.15349297  0.63786925  0.12715937  1
  O  O133  1  0.51562372  0.36213075  0.37284063  1
  O  O134  1  0.84650703  0.36213075  0.87284063  1
  O  O135  1  0.48437628  0.63786925  0.62715937  1
  O  O136  1  0.80569949  0.92751123  0.14876102  1
  O  O137  1  0.87818825  0.07248877  0.35123898  1
  O  O138  1  0.19430051  0.07248877  0.85123898  1
  O  O139  1  0.12181175  0.92751123  0.64876102  1
  O  O140  1  0.12007824  0.00000000  0.25000000  1
  O  O141  1  0.87992176  1.00000000  0.75000000  1
