XRD 12 ID = 20012
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data_SSZ-56_idealized_OSDA
_space_group_crystal_system monoclinic
_space_group_IT_number 4
_space_group_name_H-M_alt 'P 1 21 1'
_space_group_name_Hall ' P 2yb'
_symmetry_space_group_name_H-M 'P 1 21 1'
_symmetry_space_group_name_Hall ' P 2yb'
_symmetry_Int_Tables_number 4
_cell_length_a 13.93867
_cell_length_b 19.91219
_cell_length_c 12.32845
_cell_angle_alpha 90.0
_cell_angle_beta 106.6953
_cell_angle_gamma 90.0
_cell_volume 3277.51404127
loop_
_space_group_symop_operation_xyz
'x,y,z'
'-x,y+1/2,-z'
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
N1 N 0.881220 0.229470 0.961100 0.063326 Uiso 1.000000
C1 C 0.953100 0.174960 0.948300 0.063326 Uiso 1.000000
C2 C 0.908300 0.104000 0.957300 0.063326 Uiso 1.000000
C3 C 0.981400 0.050100 0.939200 0.063326 Uiso 1.000000
C4 C 0.084500 0.057800 0.030200 0.063326 Uiso 1.000000
C5 C 0.130500 0.127900 0.021600 0.063326 Uiso 1.000000
C6 C 0.058400 0.182700 0.038400 0.063326 Uiso 1.000000
C7 C 0.104400 0.252400 0.028900 0.063326 Uiso 1.000000
C8 C 0.029300 0.307300 0.040500 0.063326 Uiso 1.000000
C9 C 0.926100 0.296850 0.948600 0.063326 Uiso 1.000000
C10 C 0.852100 0.355300 0.953300 0.063326 Uiso 1.000000
C11 C 0.864600 0.224400 0.076500 0.063326 Uiso 1.000000
C12 C 0.751100 0.227800 0.069300 0.063326 Uiso 1.000000
C13 C 0.781900 0.221700 0.871400 0.063326 Uiso 1.000000
C14 C 0.790100 0.234900 0.749900 0.063326 Uiso 1.000000
Si1a Si 0.413800 0.174630 0.639700 0.014084 Uiso 1.000000
Si1b Si 0.413800 0.325370 0.639700 0.014084 Uiso 1.000000
Si2a Si 0.288500 0.128110 0.397400 0.014084 Uiso 1.000000
Si2b Si 0.288500 0.371890 0.397400 0.014084 Uiso 1.000000
Si3a Si 0.277000 0.127270 0.789100 0.014084 Uiso 1.000000
Si3b Si 0.277000 0.372730 0.789100 0.014084 Uiso 1.000000
Si4a Si 0.588400 0.067390 0.359100 0.014084 Uiso 1.000000
Si4b Si 0.588400 0.432610 0.359100 0.014084 Uiso 1.000000
Si5a Si 0.428200 0.170910 0.263600 0.014084 Uiso 0.908000
Si5b Si 0.428200 0.329090 0.263600 0.014084 Uiso 0.908000
Si5a B 0.428200 0.170910 0.263600 0.014084 Uiso 0.092000
Si5b B 0.428200 0.329090 0.263600 0.014084 Uiso 0.092000
Si6a Si 0.561200 0.056070 0.722300 0.014084 Uiso 1.000000
Si6b Si 0.561200 0.443930 0.722300 0.014084 Uiso 1.000000
Si7a Si 0.430300 0.171470 0.008500 0.014084 Uiso 1.000000
Si7b Si 0.430300 0.328530 0.008500 0.014084 Uiso 1.000000
Si8a Si 0.071500 0.173240 0.649300 0.014084 Uiso 0.873000
Si8b Si 0.071500 0.326760 0.649300 0.014084 Uiso 0.873000
Si8a B 0.071500 0.173240 0.649300 0.014084 Uiso 0.127000
Si8b B 0.071500 0.326760 0.649300 0.014084 Uiso 0.127000
Si9a Si 0.078200 0.173080 0.404100 0.014084 Uiso 1.000000
Si9b Si 0.078200 0.326920 0.404100 0.014084 Uiso 1.000000
Si10a Si 0.721300 0.032250 0.203800 0.014084 Uiso 1.000000
Si10b Si 0.721300 0.467750 0.203800 0.014084 Uiso 1.000000
Si11a Si 0.713900 0.031340 0.596300 0.014084 Uiso 1.000000
Si11b Si 0.713900 0.468660 0.596300 0.014084 Uiso 1.000000
Si12a Si 0.571730 0.058200 0.981500 0.014084 Uiso 1.000000
Si12b Si 0.571730 0.441800 0.981500 0.014084 Uiso 1.000000
Si13a Si 0.928800 0.061970 0.349800 0.014084 Uiso 1.000000
Si13b Si 0.928800 0.438030 0.349800 0.014084 Uiso 1.000000
Si14a Si 0.924300 0.061470 0.600400 0.014084 Uiso 1.000000
Si14b Si 0.924300 0.438530 0.600400 0.014084 Uiso 1.000000
O1a O 0.509100 0.126830 0.679400 0.015958 Uiso 1.000000
O1b O 0.509100 0.373170 0.679400 0.015958 Uiso 1.000000
O2a O 0.357800 0.165000 0.508100 0.015958 Uiso 1.000000
O2b O 0.357800 0.335000 0.508100 0.015958 Uiso 1.000000
O3a O 0.451900 0.250000 0.663800 0.015958 Uiso 1.000000
O4a O 0.335200 0.158100 0.706900 0.015958 Uiso 1.000000
O4b O 0.335200 0.341900 0.706900 0.015958 Uiso 1.000000
O5a O 0.175600 0.154700 0.367000 0.015958 Uiso 1.000000
O5b O 0.175600 0.345300 0.367000 0.015958 Uiso 1.000000
O6a O 0.290700 0.048370 0.422500 0.015958 Uiso 1.000000
O6b O 0.290700 0.451630 0.422500 0.015958 Uiso 1.000000
O7a O 0.330700 0.143400 0.291900 0.015958 Uiso 1.000000
O7b O 0.330700 0.356600 0.291900 0.015958 Uiso 1.000000
O8a O 0.163900 0.154200 0.755800 0.015958 Uiso 1.000000
O8b O 0.163900 0.345800 0.755800 0.015958 Uiso 1.000000
O9a O 0.331100 0.148700 0.915800 0.015958 Uiso 1.000000
O9b O 0.331100 0.351300 0.915800 0.015958 Uiso 1.000000
O10a O 0.279500 0.047420 0.780700 0.015958 Uiso 1.000000
O10b O 0.279500 0.452580 0.780700 0.015958 Uiso 1.000000
O11a O 0.524700 0.134000 0.341500 0.015958 Uiso 1.000000
O11b O 0.524700 0.366000 0.341500 0.015958 Uiso 1.000000
O12a O 0.655500 0.067200 0.274800 0.015958 Uiso 1.000000
O12b O 0.655500 0.432800 0.274800 0.015958 Uiso 1.000000
O13a O 0.513900 0.003930 0.337800 0.015958 Uiso 1.000000
O13b O 0.513900 0.496070 0.337800 0.015958 Uiso 1.000000
O14a O 0.660100 0.068100 0.483000 0.015958 Uiso 1.000000
O14b O 0.660100 0.431900 0.483000 0.015958 Uiso 1.000000
O15a O 0.440800 0.250000 0.290000 0.015958 Uiso 1.000000
O16a O 0.416800 0.157000 0.131900 0.015958 Uiso 1.000000
O16b O 0.416800 0.343000 0.131900 0.015958 Uiso 1.000000
O17a O 0.662600 0.051000 0.690400 0.015958 Uiso 1.000000
O17b O 0.662600 0.449000 0.690400 0.015958 Uiso 1.000000
O18a O 0.586800 0.051000 0.857600 0.015958 Uiso 1.000000
O18b O 0.586800 0.449000 0.857600 0.015958 Uiso 1.000000
O19a O 0.450900 0.250000 0.994400 0.015958 Uiso 1.000000
O20a O 0.523300 0.129600 0.993000 0.015958 Uiso 1.000000
O20b O 0.523300 0.370400 0.993000 0.015958 Uiso 1.000000
O21a O 0.102500 0.159300 0.536900 0.015958 Uiso 1.000000
O21b O 0.102500 0.340700 0.536900 0.015958 Uiso 1.000000
O22a O 0.976200 0.129900 0.650200 0.015958 Uiso 1.000000
O22b O 0.976200 0.370100 0.650200 0.015958 Uiso 1.000000
O23a O 0.042400 0.250000 0.654800 0.015958 Uiso 1.000000
O24a O 0.050000 0.250000 0.376500 0.015958 Uiso 1.000000
O25a O 0.986600 0.128300 0.337800 0.015958 Uiso 1.000000
O25b O 0.986600 0.371700 0.337800 0.015958 Uiso 1.000000
O26a O 0.833400 0.058300 0.244600 0.015958 Uiso 1.000000
O26b O 0.833400 0.441700 0.244600 0.015958 Uiso 1.000000
O27a O 0.677100 0.051200 0.074200 0.015958 Uiso 1.000000
O27b O 0.677100 0.448800 0.074200 0.015958 Uiso 1.000000
O28a O 0.826300 0.054300 0.637900 0.015958 Uiso 1.000000
O28b O 0.826300 0.445700 0.637900 0.015958 Uiso 1.000000
O29a O 0.500000 0.000000 0.000000 0.015958 Uiso 1.000000
O30a O 0.998600 0.499470 0.650600 0.015958 Uiso 1.000000
O30b O 0.998600 0.000530 0.650600 0.015958 Uiso 1.000000
O31a O 0.895400 0.063000 0.464200 0.015958 Uiso 1.000000
O31b O 0.895400 0.437000 0.464200 0.015958 Uiso 1.000000