data_MgB3O13H15-Kurnakovite
_audit_creation_date              2011-03-09
_audit_creation_method            'Materials Studio'
_symmetry_space_group_name_H-M    'P-1'
_symmetry_Int_Tables_number       2
_symmetry_cell_setting            triclinic
loop_
_symmetry_equiv_pos_as_xyz
  x,y,z
  -x,-y,-z
_cell_length_a                    8.3479
_cell_length_b                    10.6068
_cell_length_c                    6.4447
_cell_angle_alpha                 98.8460
_cell_angle_beta                  108.9810
_cell_angle_gamma                 105.5810
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
Mg1    Mg    0.65300   0.23210   0.80150   0.00878  Uani   1.00
B1     B     0.76900   0.22740   0.35090   0.00969  Uani   1.00
B2     B     0.11050   0.35290   0.50080   0.00927  Uani   1.00
B3     B     0.98260   0.10530   0.31160   0.00943  Uani   1.00
O1     O     0.92150   0.32120   0.91910   0.02250  Uani   1.00
O2     O     0.59430   0.40910   0.77610   0.01942  Uani   1.00
O3     O     0.38330   0.13490   0.66850   0.01685  Uani   1.00
O4     O     0.66970   0.03510   0.80770   0.01431  Uani   1.00
O5     O     0.65060   0.19260   0.47370   0.01264  Uani   1.00
O6     O     0.67130   0.26320   0.14150   0.01570  Uani   1.00
O7     O     0.80960   0.10300   0.26750   0.01134  Uani   1.00
O8     O     0.93340   0.33390   0.50570   0.01140  Uani   1.00
O9     O     0.14960   0.44020   0.35460   0.01491  Uani   1.00
O10    O     0.24960   0.40930   0.73480   0.02063  Uani   1.00
O11    O     0.12840   0.22140   0.41300   0.01305  Uani   1.00
O12    O     0.01600   0.98860   0.24860   0.01749  Uani   1.00
O13    O     0.28690   0.24340   0.05220   0.02539  Uani   1.00
H1     H     1.01202   0.37309   0.07577   0.01393  Uiso   1.00
H2     H     0.96799   0.33665   0.79876   0.02280  Uiso   1.00
H3     H     0.66095   0.47184   0.70912   0.01267  Uiso   1.00
H4     H     0.47391   0.41791   0.74967   0.01393  Uiso   1.00
H5     H     0.29367   0.17193   0.58049   0.02913  Uiso   1.00
H6     H     0.31627   0.04801   0.68693   0.01646  Uiso   1.00
H7     H     0.77057   0.02219   0.76796   0.01520  Uiso   1.00
H8     H     0.70847   0.04110   0.97320   0.02026  Uiso   1.00
H9     H     0.53687   0.11808   0.37634   0.01393  Uiso   1.00
H10    H     0.55150   0.26129   0.13705   0.02280  Uiso   1.00
H11    H     0.11992   0.52278   0.39901   0.03546  Uiso   1.00
H12    H     0.26303   0.50289   0.80103   0.02280  Uiso   1.00
H13    H     0.90792   0.90828   0.14971   0.02660  Uiso   1.00
H14    H     0.24762   0.26422   0.17735   0.03166  Uiso   1.00
H15    H     0.27244   0.31115   0.96345   0.03166  Uiso   1.00
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Mg1       0.00781   0.00984   0.00525   0.00259  -0.00066   0.00029
B1        0.00642   0.00836   0.00962   0.00185  -0.00110   0.00000
B2        0.00809   0.00885   0.00682   0.00296  -0.00022  -0.00235
B3        0.01004   0.00885   0.00612   0.00407  -0.00088   0.00029
O1        0.01283   0.03442   0.01190   0.00074   0.00199   0.00235
O2        0.01869   0.01524   0.02729   0.00852   0.00928   0.00792
O3        0.00865   0.01672   0.02170   0.00407   0.00044   0.00792
O4        0.01451   0.01574   0.00962   0.00630   0.00088   0.00117
O5        0.00976   0.01475   0.00752   0.00037   0.00066  -0.00059
O6        0.01730   0.02410   0.00927   0.01370   0.00353   0.00587
O7        0.00893   0.00934   0.01050   0.00259  -0.00066  -0.00117
O8        0.00893   0.00787   0.01330   0.00074   0.00309  -0.00205
O9        0.01674   0.01229   0.01557   0.00482   0.00663   0.00264
O10       0.01395   0.02262   0.01260   0.00556  -0.00530  -0.00616
O11       0.00893   0.00836   0.01610   0.00296  -0.00022  -0.00147
O12       0.01339   0.01033   0.02257   0.00556   0.00155  -0.00352
O13       0.03069   0.02705   0.02205   0.01370   0.01171   0.00616
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_ccdc_geom_bond_type
B1     O5      1.464   .     S
B1     O6      1.496   .     S
B1     O7      1.512   .     S
B1     O8      1.444   .     S
B2     O8      1.449   1_455 S
B2     O9      1.469   .     S
B2     O10     1.480   .     S
B2     O11     1.487   .     S
B3     O7      1.371   .     S
B3     O11     1.362   1_655 S
B3     O12     1.371   1_645 S
O1     H1      1.001   1_556 S
O1     H2      0.990   .     S
O2     H3      0.992   .     S
O2     H4      0.996   .     S
O3     H5      0.993   .     S
O3     H6      0.988   .     S
O4     H7      0.992   .     S
O4     H8      0.995   .     S
O5     H9      0.988   .     S
O6     H10     0.986   .     S
O8     B2      1.449   1_655 S
O9     H11     0.998   .     S
O10    H12     0.979   .     S
O11    B3      1.362   1_455 S
O12    B3      1.371   1_465 S
O12    H13     0.996   1_455 S
O13    H14     0.981   .     S
O13    H15     0.993   1_554 S
H1     O1      1.001   1_554 S
H13    O12     0.996   1_655 S
H15    O13     0.993   1_556 S
