data_kadu1690_3_DFT
_audit_creation_date              2016-09-20
_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                    6.5930
_cell_length_b                    6.2964
_cell_length_c                    9.8383
_cell_angle_alpha                 93.8640
_cell_angle_beta                  106.1400
_cell_angle_gamma                 97.6450
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
C1     C     1.095442   0.504484   0.295543   0.03000  Uiso   1.00
C2     C     1.002651   0.685736   0.353924   0.03000  Uiso   1.00
C3     C     0.777585   0.710847   0.262716   0.03000  Uiso   1.00
C4     C     0.687889   0.880438   0.340888   0.03000  Uiso   1.00
C5     C     0.488640   0.965155   0.255439   0.03000  Uiso   1.00
C6     C     0.796815   0.792214   0.122367   0.03000  Uiso   1.00
H7     H     1.113289   0.834979   0.361615   0.03900  Uiso   1.00
H8     H     1.000310   0.659869   0.462131   0.03900  Uiso   1.00
H9     H     0.812501   1.020546   0.382319   0.03900  Uiso   1.00
H10    H     0.649899   0.815992   0.432983   0.03900  Uiso   1.00
O11    O     1.259754   0.451841   0.394622   0.03000  Uiso   1.00
O12    O     1.031818   0.414901   0.173889   0.03000  Uiso   1.00
O13    O     0.444585   1.133794   0.313533   0.03000  Uiso   1.00
O14    O     0.375535   0.871243   0.136139   0.03000  Uiso   1.00
O15    O     0.921609   0.963309   0.130817   0.03000  Uiso   1.00
O16    O     0.684371   0.684149   0.005835   0.03000  Uiso   1.00
O17    O     0.640394   0.508886   0.224946   0.03000  Uiso   1.00
H18    H     0.626356   0.436785   0.306804   0.03900  Uiso   1.00
Li19   Li    0.642206   0.364824   0.016406   0.04000  Uiso   1.00
Li20   Li    0.819757   0.878502   0.887973   0.04000  Uiso   1.00
H21    H     1.318006   0.331481   0.355160   0.05000  Uiso   1.00
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
C1     C2      1.516   .     S
C1     O11     1.336   .     S
C1     O12     1.222   .     S
C2     C3      1.541   .     S
C2     H7      1.095   .     S
C2     H8      1.092   .     S
C3     C4      1.546   .     S
C3     C6      1.537   .     S
C3     O17     1.420   .     S
C4     C5      1.533   .     S
C4     H9      1.092   .     S
C4     H10     1.094   .     S
C5     O13     1.277   .     S
C5     O14     1.259   .     S
C6     O15     1.248   .     S
C6     O16     1.271   .     S
O11    H21     0.997   .     S
O12    Li20    2.328   2_766 S
O13    Li20    2.228   2_676 S
O14    Li19    2.009   2_665 S
O14    Li20    2.149   2_676 S
O15    Li20    2.298   1_554 S
O15    Li20    1.921   2_776 S
O16    Li19    2.081   2_665 S
O16    Li20    2.030   1_554 S
O17    H18     0.971   .     S
O17    Li19    2.188   .     S
Li19   O14     2.009   2_665 S
Li19   O16     2.081   2_665 S
Li20   O15     2.298   1_556 S
Li20   O16     2.030   1_556 S
Li20   O15     1.921   2_776 S
Li20   O14     2.149   2_676 S
Li20   O12     2.328   2_766 S
Li20   O13     2.228   2_676 S






