data_yu197_fne_after\optimized\GeomOpt
_audit_creation_date              2013-03-07
_audit_creation_method            'Materials Studio'
_symmetry_space_group_name_H-M    'R-3C'
_symmetry_Int_Tables_number       167
_symmetry_cell_setting            trigonal
loop_
_symmetry_equiv_pos_as_xyz
  x,y,z
  z,x,y
  y,z,x
  -y+1/2,-x+1/2,-z+1/2
  -x+1/2,-z+1/2,-y+1/2
  -z+1/2,-y+1/2,-x+1/2
  -x,-y,-z
  -z,-x,-y
  -y,-z,-x
  y+1/2,x+1/2,z+1/2
  x+1/2,z+1/2,y+1/2
  z+1/2,y+1/2,x+1/2
_cell_length_a                    12.5415
_cell_length_b                    12.5415
_cell_length_c                    12.5415
_cell_angle_alpha                 28.1384
_cell_angle_beta                  28.1384
_cell_angle_gamma                 28.1384
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
O2     O    -0.76059  -0.26030  -0.07483   0.00084  Uani   1.00
Ta1    Ta    0.00000   0.00000   0.00000   0.00257  Uani   1.00
Ta2    Ta   -0.75000  -0.38384  -0.11616   0.00264  Uani   1.00
O1     O    -0.40692  -0.40692  -0.40692   0.00000  Uani   1.00
K1     K    -0.67459  -0.67459  -0.67459   0.00000  Uani   1.00
O4     O    -0.99345  -0.50655  -0.75000  -0.00000  Uani   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
O2     Ta1     1.924   1_455 S
O2     Ta2     1.902   .     S
Ta1    O2      1.924   1_655 S
Ta1    O2      1.924   2_565 S
Ta1    O2      1.924   3_556 S
Ta1    O2      1.924   7_455 S
Ta1    O2      1.924   8_545 S
Ta1    O2      1.924   9_554 S
Ta2    O2      1.902   5_344 S
Ta2    O1      1.972   .     S
Ta2    O1      1.972   4_344 S
Ta2    O4      1.968   1_556 S
Ta2    O4      1.968   3_556 S
O1     Ta2     1.972   2     S
O1     Ta2     1.972   3     S
O4     Ta2     1.968   1_554 S
O4     Ta2     1.968   2_455 S
