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data_CICWOB
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_Int_Tables_number      15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2+y,z
3 -x,y,1/2-z
4 1/2-x,1/2+y,1/2-z
5 -x,-y,-z
6 1/2-x,1/2-y,-z
7 x,-y,1/2+z
8 1/2+x,1/2-y,1/2+z
_cell_length_a                   11.935(7)
_cell_length_b                   10.709(6)
_cell_length_c                   12.277(7)
_cell_angle_alpha                90
_cell_angle_beta                 106.634(8)
_cell_angle_gamma                90
_cell_volume                     1503.48
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.0983(3) 0.4570(3) 0.3922(3)
C2 C -0.0853(3) 0.3451(3) 0.2851(3)
N1 N -0.01954(19) 0.4343(2) 0.37589(19)
O1 O 0.15427(19) 0.4198(2) 0.31443(18)
O2 O 0.1616(2) 0.5165(2) 0.4887(2)
O3 O 0.00000 0.2674(3) 0.25000
O4 O -0.1607(2) 0.2712(2) 0.33222(19)
H1 H -0.22850 0.27030 0.29060
C1B C -0.0983(3) 0.4570(3) 0.1078(3)
C2B C 0.0853(3) 0.3451(3) 0.2149(3)
N1B N 0.01954(19) 0.4343(2) 0.12411(19)
O1B O -0.15427(19) 0.4198(2) 0.18557(18)
O2B O -0.1616(2) 0.5165(2) 0.0113(2)
O4B O 0.1607(2) 0.2712(2) 0.16778(19)
H1B H 0.22850 0.27030 0.20940
Na1 Na 0.00000 0.15330(19) 0.75000
Na2 Na 0.00000 0.00000 0.50000
O5 O 0.1230(2) -0.0005(2) 0.6959(2)
H2 H 0.12350 -0.07750 0.70270
H3 H 0.19280 0.02210 0.70040
O6 O -0.1230(2) 0.1540(2) 0.5516(2)
H4 H -0.18660 0.12510 0.55000
H5 H -0.12840 0.19620 0.49210
O7 O 0.1173(2) 0.2949(3) 0.6725(2)
H6 H 0.10810 0.27190 0.60390
H7 H 0.11120 0.37330 0.67180
O8 O 0.1194(2) 0.1646(2) 0.4620(2)
H8 H 0.08430 0.19390 0.39990
H9 H 0.18290 0.13330 0.46140
Na2F Na 0.00000 0.00000 1.00000
O5B O -0.1230(2) -0.0005(2) 0.8041(2)
O5D O -0.1230(2) 0.0005(2) 0.3041(2)
H2B H -0.12350 -0.07750 0.79730
H2D H -0.12350 0.07750 0.29730
H3B H -0.19280 0.02210 0.79960
H3D H -0.19280 -0.02210 0.29960
O6B O 0.1230(2) 0.1540(2) 0.9484(2)
O6D O 0.1230(2) -0.1540(2) 0.4484(2)
H4B H 0.18660 0.12510 0.95000
H4D H 0.18660 -0.12510 0.45000
H5B H 0.12840 0.19620 1.00790
H5D H 0.12840 -0.19620 0.50790
O7B O -0.1173(2) 0.2949(3) 0.8275(2)
H6B H -0.10810 0.27190 0.89610
H7B H -0.11120 0.37330 0.82820
O8D O -0.1194(2) -0.1646(2) 0.5380(2)
H8D H -0.08430 -0.19390 0.60010
H9D H -0.18290 -0.13330 0.53860
Na1 Na 0.50000 0.65330(19) 0.75000
Na2 Na 0.50000 0.50000 0.50000
O5 O 0.6230(2) 0.4995(2) 0.6959(2)
H2 H 0.62350 0.42250 0.70270
H3 H 0.69280 0.52210 0.70040
O6 O 0.3770(2) 0.6540(2) 0.5516(2)
H4 H 0.31340 0.62510 0.55000
H5 H 0.37160 0.69620 0.49210
O7 O 0.6173(2) 0.7949(3) 0.6725(2)
H6 H 0.60810 0.77190 0.60390
H7 H 0.61120 0.87330 0.67180
O8 O 0.6194(2) 0.6646(2) 0.4620(2)
H8 H 0.58430 0.69390 0.39990
H9 H 0.68290 0.63330 0.46140
Na2F Na 0.50000 0.50000 1.00000
O5B O 0.3770(2) 0.4995(2) 0.8041(2)
O5D O 0.3770(2) 0.5005(2) 0.3041(2)
H2B H 0.37650 0.42250 0.79730
H2D H 0.37650 0.57750 0.29730
H3B H 0.30720 0.52210 0.79960
H3D H 0.30720 0.47790 0.29960
O6B O 0.6230(2) 0.6540(2) 0.9484(2)
O6D O 0.6230(2) 0.3460(2) 0.4484(2)
H4B H 0.68660 0.62510 0.95000
H4D H 0.68660 0.37490 0.45000
H5B H 0.62840 0.69620 1.00790
H5D H 0.62840 0.30380 0.50790
O7B O 0.3827(2) 0.7949(3) 0.8275(2)
H6B H 0.39190 0.77190 0.89610
H7B H 0.38880 0.87330 0.82820
O8D O 0.3806(2) 0.3354(2) 0.5380(2)
H8D H 0.41570 0.30610 0.60010
H9D H 0.31710 0.36670 0.53860
Na1 Na 0.50000 0.34670(19) 0.25000
O7 O 0.3827(2) 0.2051(3) 0.3275(2)
H6 H 0.39190 0.22810 0.39610
H7 H 0.38880 0.12670 0.32820
Na2F Na 0.50000 0.50000 0.00000
O5B O 0.6230(2) 0.5005(2) 0.1959(2)
H2B H 0.62350 0.57750 0.20270
H3B H 0.69280 0.47790 0.20040
O6B O 0.3770(2) 0.3460(2) 0.0516(2)
H4B H 0.31340 0.37490 0.05000
H5B H 0.37160 0.30380 -0.00790
O7B O 0.6173(2) 0.2051(3) 0.1725(2)
H6B H 0.60810 0.22810 0.10390
H7B H 0.61120 0.12670 0.17180
O8 O 0.6194(2) 0.3354(2) -0.0380(2)
H8 H 0.58430 0.30610 -0.10010
H9 H 0.68290 0.36670 -0.03860
O5D O 0.3770(2) 0.4995(2) -0.1959(2)
H2D H 0.37650 0.42250 -0.20270
H3D H 0.30720 0.52210 -0.20040
O6D O 0.6230(2) 0.6540(2) -0.0516(2)
H4D H 0.68660 0.62510 -0.05000
H5D H 0.62840 0.69620 0.00790
O8D O 0.3806(2) 0.6646(2) 0.0380(2)
H8D H 0.41570 0.69390 0.10010
H9D H 0.31710 0.63330 0.03860

#END
