data_1-arh_Cd
_audit_creation_method              ToposPro
_Chemical_Name_Systematic           WAQRAI
_cell_length_a                      12.28534
_cell_length_b                      8.289567
_cell_length_c                      12.99
_cell_angle_alpha                   90
_cell_angle_beta                    90
_cell_angle_gamma                   90
_cell_volume                        1322.904
_cell_formula_units_Z               8
_symmetry_space_group_name_H-M      'P b c a'
_symmetry_Int_Tables_number         61
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 1/2+x,1/2-y,-z
4 -x,1/2+y,1/2-z
5 -x,-y,-z
6 1/2+x,y,1/2-z
7 1/2-x,1/2+y,z
8 x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
N1 N 8 0.94078 0.34277 0.25484 1.0000
N2 N 8 0.76034 0.18130 0.44347 1.0000
N3 N 8 0.69094 0.24672 0.50801 1.0000
N4 N 8 0.98262 0.48542 0.23713 1.0000
N5 N 8 0.91765 0.27197 0.16696 1.0000
N6 N 8 0.94622 0.37136 0.09456 1.0000
N7 N 8 0.98649 0.50350 0.13791 1.0000
N8 N 8 0.60917 0.14752 0.51478 1.0000
N9 N 8 0.62842 0.02165 0.45476 1.0000
N10 N 8 0.72221 0.04309 0.41056 1.0000
Cd1 Cd 8 0.94258 0.25109 0.42464 1.0000
#End

data_2-crs_Cd
_audit_creation_method              ToposPro
_Chemical_Name_Systematic           WAQQUB
_cell_length_a                      13.07531
_cell_length_b                      13.07531
_cell_length_c                      13.07531
_cell_angle_alpha                   60
_cell_angle_beta                    60
_cell_angle_gamma                   60
_cell_volume                        1580.668
_cell_formula_units_Z               6
_symmetry_space_group_name_H-M      'P 1'
_symmetry_Int_Tables_number         1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
N1 N 1 0.49846 0.49846 0.75154 1.0000
N2 N 1 0.49846 0.75154 0.49846 1.0000
N3 N 1 0.75154 0.49846 0.49846 1.0000
N4 N 1 0.24846 0.24846 0.50154 1.0000
N5 N 1 0.49846 0.75154 0.75154 1.0000
N6 N 1 0.75154 0.49846 0.75154 1.0000
N7 N 1 0.50154 0.50154 0.24846 1.0000
N8 N 1 0.75154 0.75154 0.49846 1.0000
N9 N 1 0.24846 0.50154 0.50154 1.0000
N10 N 1 0.50154 0.24846 0.24846 1.0000
N11 N 1 0.50154 0.24846 0.50154 1.0000
N12 N 1 0.24846 0.50154 0.24846 1.0000
N13 N 1 0.45658 0.45658 0.87397 1.0000
N14 N 1 0.45658 0.71286 0.45658 1.0000
N15 N 1 0.71286 0.45658 0.45658 1.0000
N16 N 1 0.28714 0.12603 0.54342 1.0000
N17 N 1 0.45658 0.71286 0.87397 1.0000
N18 N 1 0.87397 0.45658 0.71286 1.0000
N19 N 1 0.54342 0.54342 0.12603 1.0000
N20 N 1 0.12603 0.28714 0.54342 1.0000
N21 N 1 0.87397 0.71286 0.45658 1.0000
N22 N 1 0.28714 0.54342 0.54342 1.0000
N23 N 1 0.54342 0.28714 0.12603 1.0000
N24 N 1 0.54342 0.12603 0.54342 1.0000
N25 N 1 0.28714 0.54342 0.12603 1.0000
N26 N 1 0.45658 0.87397 0.45658 1.0000
N27 N 1 0.71286 0.87397 0.45658 1.0000
N28 N 1 0.45658 0.87397 0.71286 1.0000
N29 N 1 0.87397 0.45658 0.45658 1.0000
N30 N 1 0.45658 0.45658 0.71286 1.0000
N31 N 1 0.54342 0.54342 0.28714 1.0000
N32 N 1 0.71286 0.45658 0.87397 1.0000
N33 N 1 0.12603 0.54342 0.28714 1.0000
N34 N 1 0.12603 0.54342 0.54342 1.0000
N35 N 1 0.54342 0.28714 0.54342 1.0000
N36 N 1 0.54342 0.12603 0.28714 1.0000
N37 N 1 0.38887 0.38887 0.91118 1.0000
N38 N 1 0.38887 0.81108 0.38887 1.0000
N39 N 1 0.81108 0.38887 0.38887 1.0000
N40 N 1 0.18892 0.08882 0.61113 1.0000
N41 N 1 0.38887 0.81108 0.91118 1.0000
N42 N 1 0.91118 0.38887 0.81108 1.0000
N43 N 1 0.61113 0.61113 0.08882 1.0000
N44 N 1 0.08882 0.18892 0.61113 1.0000
N45 N 1 0.91118 0.81108 0.38887 1.0000
N46 N 1 0.18892 0.61113 0.61113 1.0000
N47 N 1 0.61113 0.18892 0.08882 1.0000
N48 N 1 0.61113 0.08882 0.61113 1.0000
N49 N 1 0.18892 0.61113 0.08882 1.0000
N50 N 1 0.38887 0.91118 0.38887 1.0000
N51 N 1 0.81108 0.91118 0.38887 1.0000
N52 N 1 0.38887 0.91118 0.81108 1.0000
N53 N 1 0.91118 0.38887 0.38887 1.0000
N54 N 1 0.38887 0.38887 0.81108 1.0000
N55 N 1 0.61113 0.61113 0.18892 1.0000
N56 N 1 0.81108 0.38887 0.91118 1.0000
N57 N 1 0.08882 0.61113 0.18892 1.0000
N58 N 1 0.08882 0.61113 0.61113 1.0000
N59 N 1 0.61113 0.18892 0.61113 1.0000
N60 N 1 0.61113 0.08882 0.18892 1.0000
Cd1 Cd 1 0.62500 0.62500 0.62500 1.0000
Cd2 Cd 1 0.37500 0.37500 0.37500 1.0000
Cd3 Cd 1 0.50000 0.50000 0.00000 1.0000
Cd4 Cd 1 0.50000 0.50000 0.50000 1.0000
Cd5 Cd 1 0.50000 0.00000 0.50000 1.0000
Cd6 Cd 1 0.00000 0.50000 0.50000 1.0000
#End

data_3-crs2_Cd
_audit_creation_method              ToposPro
_Chemical_Name_Systematic           CAYBAH
_cell_length_a                      13.04304
_cell_length_b                      13.04304
_cell_length_c                      13.0961
_cell_angle_alpha                   60.13392
_cell_angle_beta                    60.13392
_cell_angle_gamma                   90
_cell_volume                        1581.733
_cell_formula_units_Z               6
_symmetry_space_group_name_H-M      'P 1'
_symmetry_Int_Tables_number         1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
N1 N 1 0.74941 0.49941 0.50118 1.0000
N2 N 1 0.00059 0.75059 0.99882 1.0000
N3 N 1 0.99941 0.24941 0.00118 1.0000
N4 N 1 0.25059 0.50059 0.49882 1.0000
N5 N 1 0.74800 0.75200 0.25000 1.0000
N6 N 1 0.74800 0.49800 0.25000 1.0000
N7 N 1 0.99800 0.50200 0.75000 1.0000
N8 N 1 0.99800 0.24800 0.75000 1.0000
N9 N 1 0.25200 0.50200 0.75000 1.0000
N10 N 1 0.00200 0.75200 0.25000 1.0000
N11 N 1 0.00200 0.49800 0.25000 1.0000
N12 N 1 0.25200 0.24800 0.75000 1.0000
N13 N 1 0.62705 0.45775 0.58450 1.0000
N14 N 1 0.04225 0.71155 0.91550 1.0000
N15 N 1 0.95775 0.28845 0.08450 1.0000
N16 N 1 0.21155 0.54225 0.41550 1.0000
N17 N 1 0.37295 0.54225 0.41550 1.0000
N18 N 1 0.95775 0.12705 0.08450 1.0000
N19 N 1 0.04225 0.87295 0.91550 1.0000
N20 N 1 0.78845 0.45775 0.58450 1.0000
N21 N 1 0.62556 0.71352 0.33064 1.0000
N22 N 1 0.62556 0.45584 0.33064 1.0000
N23 N 1 0.78648 0.45620 0.16936 1.0000
N24 N 1 0.95584 0.54380 0.83064 1.0000
N25 N 1 0.95620 0.28648 0.66936 1.0000
N26 N 1 0.37444 0.54416 0.66936 1.0000
N27 N 1 0.95584 0.12556 0.83064 1.0000
N28 N 1 0.78648 0.87444 0.16936 1.0000
N29 N 1 0.04416 0.87444 0.16936 1.0000
N30 N 1 0.95620 0.54416 0.66936 1.0000
N31 N 1 0.04380 0.45584 0.33064 1.0000
N32 N 1 0.37444 0.28648 0.66936 1.0000
N33 N 1 0.21352 0.54380 0.83064 1.0000
N34 N 1 0.04380 0.71352 0.33064 1.0000
N35 N 1 0.04416 0.45620 0.16936 1.0000
N36 N 1 0.21352 0.12556 0.83064 1.0000
N37 N 1 0.59027 0.39042 0.71916 1.0000
N38 N 1 0.10958 0.80943 0.78084 1.0000
N39 N 1 0.89042 0.19057 0.21916 1.0000
N40 N 1 0.30943 0.60958 0.28084 1.0000
N41 N 1 0.40973 0.60958 0.28084 1.0000
N42 N 1 0.89042 0.09027 0.21916 1.0000
N43 N 1 0.10958 0.90973 0.78084 1.0000
N44 N 1 0.69057 0.39042 0.71916 1.0000
N45 N 1 0.58816 0.81188 0.30009 1.0000
N46 N 1 0.58816 0.38802 0.30009 1.0000
N47 N 1 0.68812 0.38825 0.19991 1.0000
N48 N 1 0.88802 0.61175 0.80009 1.0000
N49 N 1 0.88825 0.18812 0.69991 1.0000
N50 N 1 0.41184 0.61198 0.69991 1.0000
N51 N 1 0.88802 0.08816 0.80009 1.0000
N52 N 1 0.68812 0.91184 0.19991 1.0000
N53 N 1 0.11198 0.91184 0.19991 1.0000
N54 N 1 0.88825 0.61198 0.69991 1.0000
N55 N 1 0.11175 0.38802 0.30009 1.0000
N56 N 1 0.41184 0.18812 0.69991 1.0000
N57 N 1 0.31188 0.61175 0.80009 1.0000
N58 N 1 0.11175 0.81188 0.30009 1.0000
N59 N 1 0.11198 0.38825 0.19991 1.0000
N60 N 1 0.31188 0.08816 0.80009 1.0000
Cd1 Cd 1 0.87500 0.62500 0.25000 1.0000
Cd2 Cd 1 0.12500 0.37500 0.75000 1.0000
Cd3 Cd 1 0.50000 0.50000 0.50000 1.0000
Cd4 Cd 1 0.00000 0.50000 0.00000 1.0000
Cd5 Cd 1 0.00000 0.50000 0.50000 1.0000
Cd6 Cd 1 0.00000 0.00000 0.00000 1.0000
#End

data_4-bcu_Cd
_audit_creation_method              ToposPro
_Chemical_Name_Systematic	        AXIVAF
_cell_length_a                      9.479085
_cell_length_b                      12.44622
_cell_length_c                      12.33336
_cell_angle_alpha                   90
_cell_angle_beta                    90
_cell_angle_gamma                   90
_cell_volume                        1455.074
_cell_formula_units_Z               8
_symmetry_space_group_name_H-M      'P b c a'
_symmetry_Int_Tables_number         61
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 1/2+x,1/2-y,-z
4 -x,1/2+y,1/2-z
5 -x,-y,-z
6 1/2+x,y,1/2-z
7 1/2-x,1/2+y,z
8 x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
N1 N 8 0.04304 0.68032 0.00953 1.0000
N2 N 8 0.08097 0.78029 0.00366 1.0000
N3 N 8 0.20809 0.78560 0.04640 1.0000
N4 N 8 0.14657 0.62488 0.05546 1.0000
N5 N 8 0.24906 0.68983 0.07865 1.0000
N6 N 8 0.83918 0.52518 0.12553 1.0000
N7 N 8 0.94536 0.46903 0.16682 1.0000
N8 N 8 0.73598 0.52459 0.19471 1.0000
N9 N 8 0.90850 0.43305 0.26121 1.0000
N10 N 8 0.77931 0.46754 0.27805 1.0000
Cd1 Cd 8 0.15000 0.43238 0.06458 1.0000
#End

data_5-dia_Inter_Cd
_audit_creation_method              ToposPro
_Chemical_Name_Systematic           LIHQUP
_cell_length_a                      9.699145
_cell_length_b                      8.864894
_cell_length_c                      15.7991
_cell_angle_alpha                   90
_cell_angle_beta                    90
_cell_angle_gamma                   90
_cell_volume                        1358.437
_cell_formula_units_Z               8
_symmetry_space_group_name_H-M      'P b c a'
_symmetry_Int_Tables_number         61
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 1/2+x,1/2-y,-z
4 -x,1/2+y,1/2-z
5 -x,-y,-z
6 1/2+x,y,1/2-z
7 1/2-x,1/2+y,z
8 x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
N1 N 8 0.07551 0.09624 0.67138 1.0000
N2 N 8 0.16741 0.88963 0.70758 1.0000
N3 N 8 0.06753 0.92502 0.76156 1.0000
N4 N 8 0.13023 0.35018 0.50582 1.0000
N5 N 8 0.13514 0.45264 0.44493 1.0000
N6 N 8 0.30293 0.30492 0.43178 1.0000
N7 N 8 0.01088 0.05239 0.73947 1.0000
N8 N 8 0.17191 0.99603 0.65131 1.0000
N9 N 8 0.23380 0.25830 0.49764 1.0000
N10 N 8 0.24295 0.42469 0.39901 1.0000
Cd1 Cd 8 0.99212 0.31869 0.61691 1.0000
#End

data_6-4,4L37_Cd
_audit_creation_method              ToposPro
_Chemical_Name_Systematic           CUIMDZ02
_cell_length_a                      15.16488
_cell_length_b                      20.13414
_cell_length_c                      10.1453
_cell_angle_alpha                   90
_cell_angle_beta                    90
_cell_angle_gamma                   90
_cell_volume                        3097.683
_cell_formula_units_Z               20
_symmetry_space_group_name_H-M      'C c c a'
_symmetry_Int_Tables_number         68
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,z
3 1/2+x,-y,1/2-z
4 -x,y,1/2-z
5 -x,-y,-z
6 1/2+x,y,-z
7 1/2-x,y,1/2+z
8 x,-y,1/2+z
9 1/2+x,1/2+y,z
10 -x,1/2-y,z
11 x,1/2-y,1/2-z
12 1/2-x,1/2+y,1/2-z
13 1/2-x,1/2-y,-z
14 x,1/2+y,-z
15 -x,1/2+y,1/2+z
16 1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
N1 N 16 0.90801 0.34306 0.98418 1.0000
N2 N 16 0.97806 0.32147 0.92179 1.0000
N3 N 16 0.93636 0.36699 0.09538 1.0000
N4 N 16 0.04889 0.33149 0.99412 1.0000
N5 N 16 0.02287 0.35987 0.10187 1.0000
N6 N 16 0.88152 0.50731 0.02874 1.0000
N7 N 16 0.86219 0.51032 0.15408 1.0000
N8 N 16 0.83447 0.55323 0.97046 1.0000
N9 N 16 0.80418 0.55903 0.17223 1.0000
N10 N 16 0.78736 0.58556 0.05850 1.0000
N11 N 16 0.78344 0.30176 0.25842 1.0000
N12 N 8 0.83493 0.25000 0.25000 1.0000
N13 N 16 0.70014 0.28212 0.25495 1.0000
Cd1 Cd 4 0.00000 0.25000 0.75000 1.0000
Cd2 Cd 16 0.84919 0.40419 0.26637 1.0000
#End

data_7-seh_Cd
_audit_creation_method              ToposPro
_Chemical_Name_Systematic           ONATUT
_cell_length_a                      8.695808
_cell_length_b                      11.37483
_cell_length_c                      15.81304
_cell_angle_alpha                   90
_cell_angle_beta                    90
_cell_angle_gamma                   90
_cell_volume                        1564.12
_cell_formula_units_Z               8
_symmetry_space_group_name_H-M      'P b c a'
_symmetry_Int_Tables_number         61
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 1/2+x,1/2-y,-z
4 -x,1/2+y,1/2-z
5 -x,-y,-z
6 1/2+x,y,1/2-z
7 1/2-x,1/2+y,z
8 x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
N1 N 8 0.73222 0.75156 0.93160 1.0000
N2 N 8 0.64330 0.58162 0.93784 1.0000
N3 N 8 0.54819 0.65293 0.97898 1.0000
N4 N 8 0.75718 0.64276 0.90806 1.0000
N5 N 8 0.60380 0.75856 0.97516 1.0000
N6 N 8 0.83817 0.42871 0.74015 1.0000
N7 N 8 0.86648 0.38314 0.66596 1.0000
N8 N 8 0.70547 0.38631 0.76313 1.0000
N9 N 8 0.75194 0.31261 0.64328 1.0000
N10 N 8 0.65183 0.31432 0.70378 1.0000
Cd1 Cd 8 0.90070 0.89517 0.89567 1.0000
#End

data_8-sql_Cd
_audit_creation_method              ToposPro
_Chemical_Name_Systematic           BOJXAZ
_cell_length_a                      9.952336
_cell_length_b                      12.5841
_cell_length_c                      11.5951
_cell_angle_alpha                   90
_cell_angle_beta                    90
_cell_angle_gamma                   90
_cell_volume                        1452.184
_cell_formula_units_Z               8
_symmetry_space_group_name_H-M      'P b c a'
_symmetry_Int_Tables_number         61
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 1/2+x,1/2-y,-z
4 -x,1/2+y,1/2-z
5 -x,-y,-z
6 1/2+x,y,1/2-z
7 1/2-x,1/2+y,z
8 x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
N1 N 8 0.27111 0.19595 0.01839 1.0000
N2 N 8 0.22522 0.28196 0.06808 1.0000
N3 N 8 0.27295 0.36079 0.00769 1.0000
N4 N 8 0.34811 0.32365 0.92180 1.0000
N5 N 8 0.34705 0.22132 0.92834 1.0000
N6 N 8 0.02754 0.00453 0.16852 1.0000
N7 N 8 0.92389 0.95540 0.12038 1.0000
N8 N 8 0.82661 0.95545 0.19463 1.0000
N9 N 8 0.87068 0.00445 0.28740 1.0000
N10 N 8 0.99534 0.03477 0.27205 1.0000
Cd1 Cd 8 0.21812 0.03204 0.06760 1.0000
#End

data_9-New_Cd
_audit_creation_method              ToposPro
_Chemical_Name_Systematic           CUIMDZ03
_cell_length_a                      12.57358
_cell_length_b                      12.57358
_cell_length_c                      10.28828
_cell_angle_alpha                   96.72903
_cell_angle_beta                    96.72903
_cell_angle_gamma                   132.8723
_cell_volume                        1139.681
_cell_formula_units_Z               6
_symmetry_space_group_name_H-M      'P 1'
_symmetry_Int_Tables_number         1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
N1 N 1 0.08794 0.58179 0.22608 1.0000
N2 N 1 0.41821 0.91206 0.27392 1.0000
N3 N 1 0.91206 0.41821 0.77392 1.0000
N4 N 1 0.58179 0.08794 0.72608 1.0000
N5 N 1 0.93257 0.59249 0.24440 1.0000
N6 N 1 0.40751 0.06743 0.25560 1.0000
N7 N 1 0.06743 0.40751 0.75560 1.0000
N8 N 1 0.59249 0.93257 0.74440 1.0000
N9 N 1 0.07214 0.66359 0.29276 1.0000
N10 N 1 0.33641 0.92786 0.20724 1.0000
N11 N 1 0.92786 0.33641 0.70724 1.0000
N12 N 1 0.66359 0.07214 0.79276 1.0000
N13 N 1 0.95863 0.46058 0.13708 1.0000
N14 N 1 0.53942 0.04137 0.36292 1.0000
N15 N 1 0.04137 0.53942 0.86292 1.0000
N16 N 1 0.46058 0.95863 0.63708 1.0000
N17 N 1 0.86160 0.46680 0.14830 1.0000
N18 N 1 0.53320 0.13840 0.35170 1.0000
N19 N 1 0.13840 0.53320 0.85170 1.0000
N20 N 1 0.46680 0.86160 0.64830 1.0000
N21 N 1 0.81236 0.79850 0.44888 1.0000
N22 N 1 0.20150 0.18764 0.05112 1.0000
N23 N 1 0.18764 0.20150 0.55112 1.0000
N24 N 1 0.79850 0.81236 0.94888 1.0000
N25 N 1 0.79971 0.87241 0.63267 1.0000
N26 N 1 0.12759 0.20029 0.86733 1.0000
N27 N 1 0.20029 0.12759 0.36733 1.0000
N28 N 1 0.87241 0.79971 0.13267 1.0000
N29 N 1 0.84466 0.92267 0.44579 1.0000
N30 N 1 0.07733 0.15534 0.05421 1.0000
N31 N 1 0.15534 0.07733 0.55421 1.0000
N32 N 1 0.92267 0.84466 0.94579 1.0000
N33 N 1 0.78416 0.76684 0.56401 1.0000
N34 N 1 0.23316 0.21584 0.93599 1.0000
N35 N 1 0.21584 0.23316 0.43599 1.0000
N36 N 1 0.76684 0.78416 0.06401 1.0000
N37 N 1 0.83689 0.96885 0.56021 1.0000
N38 N 1 0.03115 0.16311 0.93979 1.0000
N39 N 1 0.16311 0.03115 0.43979 1.0000
N40 N 1 0.96885 0.83689 0.06021 1.0000
N41 N 1 0.34608 0.59498 0.41411 1.0000
N42 N 1 0.40502 0.65392 0.08589 1.0000
N43 N 1 0.65392 0.40502 0.58589 1.0000
N44 N 1 0.59498 0.34608 0.91411 1.0000
N45 N 1 0.31541 0.52131 0.58982 1.0000
N46 N 1 0.47869 0.68459 0.91018 1.0000
N47 N 1 0.68459 0.47869 0.41018 1.0000
N48 N 1 0.52131 0.31541 0.08982 1.0000
N49 N 1 0.24422 0.51002 0.47882 1.0000
N50 N 1 0.48998 0.75578 0.02118 1.0000
N51 N 1 0.75578 0.48998 0.52118 1.0000
N52 N 1 0.51002 0.24422 0.97882 1.0000
N53 N 1 0.47883 0.65789 0.48411 1.0000
N54 N 1 0.34211 0.52117 0.01589 1.0000
N55 N 1 0.52117 0.34211 0.51589 1.0000
N56 N 1 0.65789 0.47883 0.98411 1.0000
N57 N 1 0.46003 0.61216 0.59368 1.0000
N58 N 1 0.38784 0.53997 0.90632 1.0000
N59 N 1 0.53997 0.38784 0.40632 1.0000
N60 N 1 0.61216 0.46003 0.09368 1.0000
Cd1 Cd 1 0.31955 0.68045 0.25000 1.0000
Cd2 Cd 1 0.68045 0.31955 0.75000 1.0000
Cd3 Cd 1 0.81929 0.66786 0.29073 1.0000
Cd4 Cd 1 0.33214 0.18071 0.20927 1.0000
Cd5 Cd 1 0.18071 0.33214 0.70927 1.0000
Cd6 Cd 1 0.66786 0.81929 0.79073 1.0000
#End

data_10-zni_Cd
_audit_creation_method              ToposPro
_Chemical_Name_Systematic           IMIDZB01
_cell_length_a                      22.21789
_cell_length_b                      22.21789
_cell_length_c                      17.13957
_cell_angle_alpha                   49.59803
_cell_angle_beta                    49.59803
_cell_angle_gamma                   90
_cell_volume                        3382.301
_cell_formula_units_Z               16
_symmetry_space_group_name_H-M      'P 1'
_symmetry_Int_Tables_number         1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
N1 N 1 0.31863 0.02560 0.05110 1.0000
N2 N 1 0.77560 0.88026 0.55110 1.0000
N3 N 1 0.17329 0.38026 0.55110 1.0000
N4 N 1 0.81863 0.42329 0.05110 1.0000
N5 N 1 0.13026 0.52560 0.05110 1.0000
N6 N 1 0.63026 0.92329 0.05110 1.0000
N7 N 1 0.67329 0.56863 0.55110 1.0000
N8 N 1 0.27560 0.06863 0.55110 1.0000
N9 N 1 0.36788 0.95805 0.01006 1.0000
N10 N 1 0.70805 0.87205 0.51006 1.0000
N11 N 1 0.28189 0.37205 0.51006 1.0000
N12 N 1 0.86788 0.53189 0.01006 1.0000
N13 N 1 0.12205 0.45805 0.01006 1.0000
N14 N 1 0.62205 0.03189 0.01006 1.0000
N15 N 1 0.78189 0.61788 0.51006 1.0000
N16 N 1 0.20805 0.11788 0.51006 1.0000
N17 N 1 0.40244 0.05459 0.91701 1.0000
N18 N 1 0.80459 0.93056 0.41701 1.0000
N19 N 1 0.27840 0.43056 0.41701 1.0000
N20 N 1 0.90244 0.52840 0.91701 1.0000
N21 N 1 0.18056 0.55459 0.91701 1.0000
N22 N 1 0.68056 0.02840 0.91701 1.0000
N23 N 1 0.77840 0.65244 0.41701 1.0000
N24 N 1 0.30459 0.15244 0.41701 1.0000
N25 N 1 0.26336 0.87001 0.20050 1.0000
N26 N 1 0.62001 0.78615 0.70050 1.0000
N27 N 1 0.17949 0.28615 0.70050 1.0000
N28 N 1 0.76336 0.42949 0.20050 1.0000
N29 N 1 0.03615 0.37001 0.20050 1.0000
N30 N 1 0.53615 0.92949 0.20050 1.0000
N31 N 1 0.67949 0.51336 0.70050 1.0000
N32 N 1 0.12001 0.01336 0.70050 1.0000
N33 N 1 0.23295 0.91218 0.22574 1.0000
N34 N 1 0.66218 0.79131 0.72574 1.0000
N35 N 1 0.11208 0.29131 0.72574 1.0000
N36 N 1 0.73295 0.36208 0.22574 1.0000
N37 N 1 0.04131 0.41218 0.22574 1.0000
N38 N 1 0.54131 0.86208 0.22574 1.0000
N39 N 1 0.61208 0.48295 0.72574 1.0000
N40 N 1 0.16218 0.98295 0.72574 1.0000
N41 N 1 0.15047 0.99578 0.33461 1.0000
N42 N 1 0.74578 0.76491 0.83461 1.0000
N43 N 1 0.91961 0.26491 0.83461 1.0000
N44 N 1 0.65047 0.16961 0.33461 1.0000
N45 N 1 0.01491 0.49578 0.33461 1.0000
N46 N 1 0.51491 0.66961 0.33461 1.0000
N47 N 1 0.41961 0.40047 0.83461 1.0000
N48 N 1 0.24578 0.90047 0.83461 1.0000
N49 N 1 0.03718 0.83688 0.61843 1.0000
N50 N 1 0.58688 0.59439 0.11843 1.0000
N51 N 1 0.79469 0.09439 0.11843 1.0000
N52 N 1 0.53718 0.04469 0.61843 1.0000
N53 N 1 0.84439 0.33688 0.61843 1.0000
N54 N 1 0.34439 0.54469 0.61843 1.0000
N55 N 1 0.29469 0.28718 0.11843 1.0000
N56 N 1 0.08688 0.78718 0.11843 1.0000
N57 N 1 0.14579 0.93229 0.43922 1.0000
N58 N 1 0.68229 0.66499 0.93922 1.0000
N59 N 1 0.87849 0.16499 0.93922 1.0000
N60 N 1 0.64579 0.12849 0.43922 1.0000
N61 N 1 0.91499 0.43229 0.43922 1.0000
N62 N 1 0.41499 0.62849 0.43922 1.0000
N63 N 1 0.37849 0.39579 0.93922 1.0000
N64 N 1 0.18229 0.89579 0.93922 1.0000
N65 N 1 0.97468 0.84070 0.62572 1.0000
N66 N 1 0.59070 0.64959 0.12572 1.0000
N67 N 1 0.78357 0.14959 0.12572 1.0000
N68 N 1 0.47468 0.03357 0.62572 1.0000
N69 N 1 0.89959 0.34070 0.62572 1.0000
N70 N 1 0.39959 0.53357 0.62572 1.0000
N71 N 1 0.28357 0.22468 0.12572 1.0000
N72 N 1 0.09070 0.72468 0.12572 1.0000
N73 N 1 0.32870 0.24813 0.83214 1.0000
N74 N 1 0.99813 0.08916 0.33214 1.0000
N75 N 1 0.16973 0.58916 0.33214 1.0000
N76 N 1 0.82870 0.41973 0.83214 1.0000
N77 N 1 0.33916 0.74813 0.83214 1.0000
N78 N 1 0.83916 0.91973 0.83214 1.0000
N79 N 1 0.66973 0.57870 0.33214 1.0000
N80 N 1 0.49813 0.07870 0.33214 1.0000
N81 N 1 0.36956 0.33954 0.62037 1.0000
N82 N 1 0.08954 0.26007 0.12037 1.0000
N83 N 1 0.29008 0.76007 0.12037 1.0000
N84 N 1 0.86956 0.54008 0.62037 1.0000
N85 N 1 0.51007 0.83954 0.62037 1.0000
N86 N 1 0.01007 0.04008 0.62037 1.0000
N87 N 1 0.79008 0.61956 0.12037 1.0000
N88 N 1 0.58954 0.11956 0.12037 1.0000
N89 N 1 0.04490 0.93936 0.44963 1.0000
N90 N 1 0.68936 0.75547 0.94963 1.0000
N91 N 1 0.86101 0.25547 0.94963 1.0000
N92 N 1 0.54490 0.11101 0.44963 1.0000
N93 N 1 0.00547 0.43936 0.44963 1.0000
N94 N 1 0.50547 0.61101 0.44963 1.0000
N95 N 1 0.36101 0.29490 0.94963 1.0000
N96 N 1 0.18936 0.79490 0.94963 1.0000
N97 N 1 0.37490 0.27362 0.70314 1.0000
N98 N 1 0.02362 0.17197 0.20314 1.0000
N99 N 1 0.27325 0.67197 0.20314 1.0000
N100 N 1 0.87490 0.52325 0.70314 1.0000
N101 N 1 0.42197 0.77362 0.70314 1.0000
N102 N 1 0.92197 0.02325 0.70314 1.0000
N103 N 1 0.77325 0.62490 0.20314 1.0000
N104 N 1 0.52362 0.12490 0.20314 1.0000
N105 N 1 0.29484 0.29777 0.82958 1.0000
N106 N 1 0.04777 0.12558 0.32958 1.0000
N107 N 1 0.12265 0.62558 0.32958 1.0000
N108 N 1 0.79484 0.37265 0.82958 1.0000
N109 N 1 0.37558 0.79777 0.82958 1.0000
N110 N 1 0.87558 0.87265 0.82958 1.0000
N111 N 1 0.62265 0.54484 0.32958 1.0000
N112 N 1 0.54777 0.04484 0.32958 1.0000
N113 N 1 0.58998 0.23338 0.84128 1.0000
N114 N 1 0.98338 0.81874 0.34128 1.0000
N115 N 1 0.17535 0.31874 0.34128 1.0000
N116 N 1 0.08998 0.42535 0.84128 1.0000
N117 N 1 0.06874 0.73338 0.84128 1.0000
N118 N 1 0.56874 0.92535 0.84128 1.0000
N119 N 1 0.67535 0.83998 0.34128 1.0000
N120 N 1 0.48338 0.33998 0.34128 1.0000
N121 N 1 0.47839 0.22304 0.87993 1.0000
N122 N 1 0.97304 0.89168 0.37993 1.0000
N123 N 1 0.14703 0.39168 0.37993 1.0000
N124 N 1 0.97839 0.39703 0.87993 1.0000
N125 N 1 0.14168 0.72304 0.87993 1.0000
N126 N 1 0.64168 0.89703 0.87993 1.0000
N127 N 1 0.64703 0.72839 0.37993 1.0000
N128 N 1 0.47304 0.22839 0.37993 1.0000
N129 N 1 0.32034 0.35478 0.69747 1.0000
N130 N 1 0.10478 0.23219 0.19747 1.0000
N131 N 1 0.19775 0.73219 0.19747 1.0000
N132 N 1 0.82034 0.44775 0.69747 1.0000
N133 N 1 0.48219 0.85478 0.69747 1.0000
N134 N 1 0.98219 0.94775 0.69747 1.0000
N135 N 1 0.69775 0.57034 0.19747 1.0000
N136 N 1 0.60478 0.07034 0.19747 1.0000
N137 N 1 0.49217 0.16159 0.94648 1.0000
N138 N 1 0.91159 0.81136 0.44648 1.0000
N139 N 1 0.14193 0.31136 0.44648 1.0000
N140 N 1 0.99217 0.39193 0.94648 1.0000
N141 N 1 0.06136 0.66159 0.94648 1.0000
N142 N 1 0.56136 0.89193 0.94648 1.0000
N143 N 1 0.64193 0.74217 0.44648 1.0000
N144 N 1 0.41159 0.24217 0.44648 1.0000
N145 N 1 0.56696 0.33216 0.73443 1.0000
N146 N 1 0.08216 0.94861 0.23443 1.0000
N147 N 1 0.18341 0.44861 0.23443 1.0000
N148 N 1 0.06696 0.43341 0.73443 1.0000
N149 N 1 0.19861 0.83216 0.73443 1.0000
N150 N 1 0.69861 0.93341 0.73443 1.0000
N151 N 1 0.68341 0.81696 0.23443 1.0000
N152 N 1 0.58216 0.31696 0.23443 1.0000
N153 N 1 0.63651 0.33874 0.71015 1.0000
N154 N 1 0.08874 0.90333 0.21015 1.0000
N155 N 1 0.20111 0.40333 0.21015 1.0000
N156 N 1 0.13651 0.45111 0.71015 1.0000
N157 N 1 0.15333 0.83874 0.71015 1.0000
N158 N 1 0.65333 0.95111 0.71015 1.0000
N159 N 1 0.70111 0.88651 0.21015 1.0000
N160 N 1 0.58874 0.38651 0.21015 1.0000
Cd1 Cd 1 0.32148 0.14730 0.00886 1.0000
Cd2 Cd 1 0.89730 0.91966 0.50886 1.0000
Cd3 Cd 1 0.09384 0.41966 0.50886 1.0000
Cd4 Cd 1 0.82148 0.34384 0.00886 1.0000
Cd5 Cd 1 0.16966 0.64730 0.00886 1.0000
Cd6 Cd 1 0.66966 0.84384 0.00886 1.0000
Cd7 Cd 1 0.59384 0.57148 0.50886 1.0000
Cd8 Cd 1 0.39730 0.07148 0.50886 1.0000
Cd9 Cd 1 0.45071 0.92883 0.89007 1.0000
Cd10 Cd 1 0.67883 0.90922 0.39007 1.0000
Cd11 Cd 1 0.43110 0.40922 0.39007 1.0000
Cd12 Cd 1 0.95071 0.68110 0.89007 1.0000
Cd13 Cd 1 0.15922 0.42883 0.89007 1.0000
Cd14 Cd 1 0.65922 0.18110 0.89007 1.0000
Cd15 Cd 1 0.93110 0.70071 0.39007 1.0000
Cd16 Cd 1 0.17883 0.20071 0.39007 1.0000
#End

data_11-new2_Cd
_audit_creation_method              ToposPro
_Chemical_Name_Systematic           IMIDZB07
_cell_length_a                      20.78823
_cell_length_b                      20.78823
_cell_length_c                      16.37886
_cell_angle_alpha                   50.60928
_cell_angle_beta                    50.60928
_cell_angle_gamma                   90
_cell_volume                        3122.028
_cell_formula_units_Z               16
_symmetry_space_group_name_H-M      'P 1'
_symmetry_Int_Tables_number         1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
N1 N 1 0.69242 0.11873 0.51255 1.0000
N2 N 1 0.86873 0.04503 0.01255 1.0000
N3 N 1 0.79503 0.36872 0.51255 1.0000
N4 N 1 0.11872 0.94242 0.01255 1.0000
N5 N 1 0.41756 0.59899 0.74655 1.0000
N6 N 1 0.34899 0.08590 0.24655 1.0000
N7 N 1 0.83590 0.65446 0.74655 1.0000
N8 N 1 0.40446 0.66756 0.24655 1.0000
N9 N 1 0.83478 0.19896 0.25272 1.0000
N10 N 1 0.94896 0.16251 0.75272 1.0000
N11 N 1 0.91251 0.54832 0.25272 1.0000
N12 N 1 0.29832 0.08478 0.75272 1.0000
N13 N 1 0.33194 0.44219 0.00553 1.0000
N14 N 1 0.19219 0.91253 0.50553 1.0000
N15 N 1 0.66253 0.55228 0.00553 1.0000
N16 N 1 0.30228 0.58194 0.50553 1.0000
N17 N 1 0.74871 0.16216 0.30788 1.0000
N18 N 1 0.91216 0.19340 0.80788 1.0000
N19 N 1 0.94340 0.52995 0.30788 1.0000
N20 N 1 0.27995 0.99871 0.80788 1.0000
N21 N 1 0.33460 0.42568 0.93978 1.0000
N22 N 1 0.17568 0.97562 0.43978 1.0000
N23 N 1 0.72562 0.63454 0.93978 1.0000
N24 N 1 0.38454 0.58460 0.43978 1.0000
N25 N 1 0.90499 0.26219 0.49369 1.0000
N26 N 1 0.01219 0.85132 0.99369 1.0000
N27 N 1 0.60132 0.24412 0.49369 1.0000
N28 N 1 0.99412 0.15499 0.99369 1.0000
N29 N 1 0.41698 0.75971 0.44866 1.0000
N30 N 1 0.50971 0.38437 0.94866 1.0000
N31 N 1 0.13437 0.79163 0.44866 1.0000
N32 N 1 0.54163 0.66698 0.94866 1.0000
N33 N 1 0.77404 0.08086 0.73546 1.0000
N34 N 1 0.83086 0.74050 0.23546 1.0000
N35 N 1 0.49050 0.18368 0.73546 1.0000
N36 N 1 0.93368 0.02404 0.23546 1.0000
N37 N 1 0.24099 0.66966 0.68359 1.0000
N38 N 1 0.41966 0.32542 0.18359 1.0000
N39 N 1 0.07542 0.64674 0.68359 1.0000
N40 N 1 0.39674 0.49099 0.18359 1.0000
N41 N 1 0.77475 0.10808 0.78738 1.0000
N42 N 1 0.85808 0.68787 0.28738 1.0000
N43 N 1 0.43787 0.10454 0.78738 1.0000
N44 N 1 0.85454 0.02475 0.28738 1.0000
N45 N 1 0.24900 0.59587 0.72507 1.0000
N46 N 1 0.34587 0.27594 0.22507 1.0000
N47 N 1 0.02594 0.67907 0.72507 1.0000
N48 N 1 0.42907 0.49900 0.22507 1.0000
N49 N 1 0.16037 0.35262 0.99867 1.0000
N50 N 1 0.10262 0.09095 0.49867 1.0000
N51 N 1 0.84095 0.64871 0.99867 1.0000
N52 N 1 0.39871 0.41037 0.49867 1.0000
N53 N 1 0.35638 0.84764 0.01075 1.0000
N54 N 1 0.59764 0.88287 0.51075 1.0000
N55 N 1 0.63287 0.14161 0.01075 1.0000
N56 N 1 0.89161 0.60638 0.51075 1.0000
N57 N 1 0.06611 0.24130 0.06193 1.0000
N58 N 1 0.99130 0.12196 0.56193 1.0000
N59 N 1 0.87196 0.69676 0.06193 1.0000
N60 N 1 0.44676 0.31611 0.56193 1.0000
N61 N 1 0.18390 0.71477 0.21962 1.0000
N62 N 1 0.46477 0.84648 0.71962 1.0000
N63 N 1 0.59648 0.06560 0.21962 1.0000
N64 N 1 0.81560 0.43390 0.71962 1.0000
N65 N 1 0.23690 0.78604 0.06019 1.0000
N66 N 1 0.53604 0.95291 0.56019 1.0000
N67 N 1 0.70291 0.15377 0.06019 1.0000
N68 N 1 0.90377 0.48690 0.56019 1.0000
N69 N 1 0.17151 0.31173 0.90031 1.0000
N70 N 1 0.06173 0.17818 0.40031 1.0000
N71 N 1 0.92818 0.78796 0.90031 1.0000
N72 N 1 0.53796 0.42151 0.40031 1.0000
N73 N 1 0.75101 0.91177 0.73701 1.0000
N74 N 1 0.66177 0.76198 0.23701 1.0000
N75 N 1 0.51198 0.35122 0.73701 1.0000
N76 N 1 0.10122 0.00101 0.23701 1.0000
N77 N 1 0.58085 0.25015 0.27257 1.0000
N78 N 1 0.00015 0.39658 0.77257 1.0000
N79 N 1 0.14658 0.47728 0.27257 1.0000
N80 N 1 0.22728 0.83085 0.77257 1.0000
N81 N 1 0.92742 0.00261 0.51148 1.0000
N82 N 1 0.75261 0.81110 0.01148 1.0000
N83 N 1 0.56110 0.48591 0.51148 1.0000
N84 N 1 0.23591 0.17742 0.01148 1.0000
N85 N 1 0.50984 0.18536 0.26177 1.0000
N86 N 1 0.93536 0.47840 0.76177 1.0000
N87 N 1 0.22840 0.55287 0.26177 1.0000
N88 N 1 0.30287 0.75984 0.76177 1.0000
N89 N 1 0.47134 0.10037 0.40707 1.0000
N90 N 1 0.85037 0.37159 0.90707 1.0000
N91 N 1 0.12159 0.49255 0.40707 1.0000
N92 N 1 0.24255 0.72134 0.90707 1.0000
N93 N 1 0.87432 0.89809 0.65322 1.0000
N94 N 1 0.64809 0.72246 0.15322 1.0000
N95 N 1 0.47246 0.44869 0.65322 1.0000
N96 N 1 0.19869 0.12432 0.15322 1.0000
N97 N 1 0.79980 0.17193 0.37928 1.0000
N98 N 1 0.92193 0.07092 0.87928 1.0000
N99 N 1 0.82092 0.44879 0.37928 1.0000
N100 N 1 0.19879 0.04980 0.87928 1.0000
N101 N 1 0.38336 0.54899 0.88611 1.0000
N102 N 1 0.29899 0.98053 0.38611 1.0000
N103 N 1 0.73053 0.56490 0.88611 1.0000
N104 N 1 0.31490 0.63336 0.38611 1.0000
N105 N 1 0.66130 0.11291 0.46772 1.0000
N106 N 1 0.86291 0.12098 0.96772 1.0000
N107 N 1 0.87098 0.41937 0.46772 1.0000
N108 N 1 0.16937 0.91130 0.96772 1.0000
N109 N 1 0.38734 0.52233 0.78030 1.0000
N110 N 1 0.27233 0.08236 0.28030 1.0000
N111 N 1 0.83236 0.69737 0.78030 1.0000
N112 N 1 0.44737 0.63734 0.28030 1.0000
N113 N 1 0.85445 0.17633 0.55424 1.0000
N114 N 1 0.92633 0.84131 0.05424 1.0000
N115 N 1 0.59131 0.26944 0.55424 1.0000
N116 N 1 0.01944 0.10445 0.05424 1.0000
N117 N 1 0.34449 0.77071 0.51284 1.0000
N118 N 1 0.52071 0.39267 0.01284 1.0000
N119 N 1 0.14267 0.71645 0.51284 1.0000
N120 N 1 0.46645 0.59449 0.01284 1.0000
N121 N 1 0.85538 0.21948 0.63835 1.0000
N122 N 1 0.96948 0.75627 0.13835 1.0000
N123 N 1 0.50627 0.14218 0.63835 1.0000
N124 N 1 0.89218 0.10538 0.13835 1.0000
N125 N 1 0.35732 0.65154 0.58037 1.0000
N126 N 1 0.40154 0.31231 0.08037 1.0000
N127 N 1 0.06231 0.76808 0.58037 1.0000
N128 N 1 0.51808 0.60732 0.08037 1.0000
N129 N 1 0.05991 0.26716 0.12160 1.0000
N130 N 1 0.01716 0.06849 0.62160 1.0000
N131 N 1 0.81849 0.61124 0.12160 1.0000
N132 N 1 0.36124 0.30991 0.62160 1.0000
N133 N 1 0.25764 0.75280 0.18863 1.0000
N134 N 1 0.50280 0.80372 0.68863 1.0000
N135 N 1 0.55372 0.05857 0.18863 1.0000
N136 N 1 0.80857 0.50764 0.68863 1.0000
N137 N 1 0.34342 0.86832 0.93115 1.0000
N138 N 1 0.61832 0.97544 0.43115 1.0000
N139 N 1 0.72544 0.20054 0.93115 1.0000
N140 N 1 0.95054 0.59342 0.43115 1.0000
N141 N 1 0.22924 0.38023 0.86186 1.0000
N142 N 1 0.13023 0.15890 0.36186 1.0000
N143 N 1 0.90890 0.75791 0.86186 1.0000
N144 N 1 0.50791 0.47924 0.36186 1.0000
N145 N 1 0.85119 0.01054 0.56385 1.0000
N146 N 1 0.76054 0.83496 0.06385 1.0000
N147 N 1 0.58496 0.42561 0.56385 1.0000
N148 N 1 0.17561 0.10119 0.06385 1.0000
N149 N 1 0.57721 0.27717 0.17974 1.0000
N150 N 1 0.02717 0.49305 0.67974 1.0000
N151 N 1 0.24305 0.54309 0.17974 1.0000
N152 N 1 0.29309 0.82721 0.67974 1.0000
N153 N 1 0.51542 0.14082 0.41269 1.0000
N154 N 1 0.89082 0.32189 0.91269 1.0000
N155 N 1 0.07189 0.44649 0.41269 1.0000
N156 N 1 0.19649 0.76542 0.91269 1.0000
N157 N 1 0.76525 0.84199 0.79245 1.0000
N158 N 1 0.59199 0.69230 0.29245 1.0000
N159 N 1 0.44230 0.36556 0.79245 1.0000
N160 N 1 0.11556 0.01525 0.29245 1.0000
Cd1 Cd 1 0.90276 0.18004 0.38717 1.0000
Cd2 Cd 1 0.93004 0.96006 0.88717 1.0000
Cd3 Cd 1 0.71006 0.43278 0.38717 1.0000
Cd4 Cd 1 0.18278 0.15276 0.88717 1.0000
Cd5 Cd 1 0.40840 0.62304 0.92697 1.0000
Cd6 Cd 1 0.37304 0.91463 0.42697 1.0000
Cd7 Cd 1 0.66463 0.44999 0.92697 1.0000
Cd8 Cd 1 0.19999 0.65839 0.42697 1.0000
Cd9 Cd 1 0.48460 0.04234 0.62548 1.0000
Cd10 Cd 1 0.79234 0.13992 0.12548 1.0000
Cd11 Cd 1 0.88992 0.33218 0.62548 1.0000
Cd12 Cd 1 0.08218 0.73460 0.12548 1.0000
Cd13 Cd 1 0.40807 0.54832 0.59617 1.0000
Cd14 Cd 1 0.29832 0.24577 0.09617 1.0000
Cd15 Cd 1 0.99577 0.85551 0.59617 1.0000
Cd16 Cd 1 0.60551 0.65807 0.09617 1.0000
#End

data_12-yqt1_Cd
_audit_creation_method              ToposPro
_Chemical_Name_Systematic           GUPBOJ
_cell_length_a                      10.9153
_cell_length_b                      10.9153
_cell_length_c                      12.76498
_cell_angle_alpha                   105.5104
_cell_angle_beta                    105.5104
_cell_angle_gamma                   98.0433
_cell_volume                        1375.011
_cell_formula_units_Z               6
_symmetry_space_group_name_H-M      'P 1'
_symmetry_Int_Tables_number         1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
N1 N 1 0.08764 0.11734 0.38370 1.0000
N2 N 1 0.88266 0.91236 0.11630 1.0000
N3 N 1 0.91115 0.88109 0.61577 1.0000
N4 N 1 0.11891 0.08885 0.88423 1.0000
N5 N 1 0.11784 0.31748 0.45700 1.0000
N6 N 1 0.68252 0.88216 0.04300 1.0000
N7 N 1 0.86891 0.68024 0.53995 1.0000
N8 N 1 0.31976 0.13109 0.96005 1.0000
N9 N 1 0.10767 0.60595 0.36373 1.0000
N10 N 1 0.39405 0.89233 0.13627 1.0000
N11 N 1 0.90631 0.39449 0.63765 1.0000
N12 N 1 0.60551 0.09369 0.86235 1.0000
N13 N 1 0.05375 0.74456 0.28781 1.0000
N14 N 1 0.25544 0.94625 0.21219 1.0000
N15 N 1 0.95383 0.25583 0.71552 1.0000
N16 N 1 0.74417 0.04617 0.78448 1.0000
N17 N 1 0.24196 0.66389 0.66302 1.0000
N18 N 1 0.33611 0.75804 0.83698 1.0000
N19 N 1 0.75902 0.33656 0.33678 1.0000
N20 N 1 0.66344 0.24098 0.16322 1.0000
N21 N 1 0.40386 0.47041 0.51147 1.0000
N22 N 1 0.52959 0.59614 0.98853 1.0000
N23 N 1 0.59332 0.45219 0.52367 1.0000
N24 N 1 0.54781 0.40668 0.97633 1.0000
N25 N 1 0.11803 0.22822 0.36595 1.0000
N26 N 1 0.77178 0.88197 0.13405 1.0000
N27 N 1 0.86783 0.77096 0.62973 1.0000
N28 N 1 0.22904 0.13217 0.87027 1.0000
N29 N 1 0.06906 0.13773 0.48507 1.0000
N30 N 1 0.86227 0.93094 0.01493 1.0000
N31 N 1 0.93895 0.85888 0.51815 1.0000
N32 N 1 0.14112 0.06105 0.98185 1.0000
N33 N 1 0.08850 0.26240 0.53069 1.0000
N34 N 1 0.73760 0.91150 0.96931 1.0000
N35 N 1 0.91255 0.73386 0.47100 1.0000
N36 N 1 0.26614 0.08745 0.02900 1.0000
N37 N 1 0.14461 0.72693 0.36868 1.0000
N38 N 1 0.27307 0.85539 0.13132 1.0000
N39 N 1 0.86707 0.27378 0.63199 1.0000
N40 N 1 0.72622 0.13293 0.86801 1.0000
N41 N 1 0.96116 0.63545 0.23307 1.0000
N42 N 1 0.36455 0.03884 0.26693 1.0000
N43 N 1 0.04623 0.36461 0.77282 1.0000
N44 N 1 0.63539 0.95377 0.72718 1.0000
N45 N 1 0.99448 0.54911 0.28037 1.0000
N46 N 1 0.45089 0.00552 0.21963 1.0000
N47 N 1 0.01676 0.45103 0.72420 1.0000
N48 N 1 0.54897 0.98324 0.77580 1.0000
N49 N 1 0.33690 0.66310 0.75000 1.0000
N50 N 1 0.66330 0.33670 0.25000 1.0000
N51 N 1 0.18262 0.75874 0.69577 1.0000
N52 N 1 0.24126 0.81738 0.80423 1.0000
N53 N 1 0.81787 0.24139 0.30410 1.0000
N54 N 1 0.75861 0.18213 0.19590 1.0000
N55 N 1 0.50901 0.52062 0.49375 1.0000
N56 N 1 0.47938 0.49099 0.00625 1.0000
N57 N 1 0.42281 0.37156 0.55193 1.0000
N58 N 1 0.62844 0.57719 0.94807 1.0000
N59 N 1 0.54064 0.36029 0.55947 1.0000
N60 N 1 0.63971 0.45936 0.94053 1.0000
Cd1 Cd 1 0.21099 0.52395 0.49126 1.0000
Cd2 Cd 1 0.47605 0.78901 0.00874 1.0000
Cd3 Cd 1 0.79333 0.47242 0.51102 1.0000
Cd4 Cd 1 0.52758 0.20667 0.98898 1.0000
Cd5 Cd 1 0.06725 0.93275 0.25000 1.0000
Cd6 Cd 1 0.93322 0.06678 0.75000 1.0000
#End

data_13-ict_Cd
_audit_creation_method              ToposPro
_Chemical_Name_Systematic           GUPBOJ01
_cell_length_a                      17.22157
_cell_length_b                      27.25072
_cell_length_c                      14.22583
_cell_angle_alpha                   90
_cell_angle_beta                    102.6176
_cell_angle_gamma                   90
_cell_volume                        6514.951
_cell_formula_units_Z               24
_symmetry_space_group_name_H-M      'P 21/c'
_symmetry_Int_Tables_number         14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
N1 N 4 0.64963 0.10915 0.19321 1.0000
N2 N 4 0.54352 0.14807 0.16491 1.0000
N3 N 4 0.41639 0.13959 0.32007 1.0000
N4 N 4 0.44078 0.11408 0.46076 1.0000
N5 N 4 0.45416 0.25858 0.21626 1.0000
N6 N 4 0.47172 0.33238 0.19133 1.0000
N7 N 4 0.42191 0.46677 0.12619 1.0000
N8 N 4 0.33776 0.51347 0.16181 1.0000
N9 N 4 0.76386 0.01166 0.12994 1.0000
N10 N 4 0.78074 0.99286 0.99398 1.0000
N11 N 4 0.72388 0.44595 0.25307 1.0000
N12 N 4 0.62035 0.41568 0.17152 1.0000
N13 N 4 0.82500 0.93566 0.78298 1.0000
N14 N 4 0.85958 0.88716 0.68755 1.0000
N15 N 4 0.04388 0.28460 0.87997 1.0000
N16 N 4 0.05426 0.21036 0.85252 1.0000
N17 N 4 0.96791 0.09389 0.40382 1.0000
N18 N 4 0.85499 0.06633 0.34789 1.0000
N19 N 4 0.92125 0.04812 0.89921 1.0000
N20 N 4 0.02270 0.09023 0.90591 1.0000
N21 N 4 0.21054 0.16394 0.98782 1.0000
N22 N 4 0.31371 0.17794 0.09015 1.0000
N23 N 4 0.14942 0.12752 0.72455 1.0000
N24 N 4 0.13663 0.12972 0.57603 1.0000
N25 N 4 0.57863 0.11009 0.21170 1.0000
N26 N 4 0.65841 0.14620 0.13556 1.0000
N27 N 4 0.59244 0.17050 0.11808 1.0000
N28 N 4 0.47052 0.13997 0.40013 1.0000
N29 N 4 0.36868 0.09778 0.41874 1.0000
N30 N 4 0.35353 0.11361 0.33111 1.0000
N31 N 4 0.45531 0.29025 0.14780 1.0000
N32 N 4 0.48072 0.32682 0.28601 1.0000
N33 N 4 0.46967 0.28087 0.30154 1.0000
N34 N 4 0.37733 0.47318 0.18833 1.0000
N35 N 4 0.41017 0.50291 0.06163 1.0000
N36 N 4 0.35789 0.53202 0.08398 1.0000
N37 N 4 0.75150 0.02686 0.04087 1.0000
N38 N 4 0.80078 0.96872 0.13835 1.0000
N39 N 4 0.81111 0.95698 0.05397 1.0000
N40 N 4 0.64703 0.45246 0.22818 1.0000
N41 N 4 0.68012 0.38660 0.16157 1.0000
N42 N 4 0.74461 0.40544 0.21220 1.0000
N43 N 4 0.85103 0.93374 0.70356 1.0000
N44 N 4 0.83921 0.86047 0.75670 1.0000
N45 N 4 0.81758 0.89068 0.81598 1.0000
N46 N 4 0.09393 0.25143 0.86349 1.0000
N47 N 4 0.98010 0.21799 0.86238 1.0000
N48 N 4 0.97349 0.26422 0.87936 1.0000
N49 N 4 0.90786 0.09729 0.33018 1.0000
N50 N 4 0.95245 0.06101 0.46643 1.0000
N51 N 4 0.88222 0.04379 0.43171 1.0000
N52 N 4 0.96195 0.07140 0.84578 1.0000
N53 N 4 0.95658 0.05259 0.99175 1.0000
N54 N 4 0.01981 0.07875 0.99600 1.0000
N55 N 4 0.28369 0.14919 0.01798 1.0000
N56 N 4 0.19527 0.20137 0.04104 1.0000
N57 N 4 0.25937 0.21013 0.10471 1.0000
N58 N 4 0.09854 0.13747 0.64450 1.0000
N59 N 4 0.21075 0.11512 0.61350 1.0000
N60 N 4 0.21868 0.11379 0.70590 1.0000
Cd1 Cd 4 0.43086 0.17901 0.18858 1.0000
Cd2 Cd 4 0.49312 0.40037 0.11443 1.0000
Cd3 Cd 4 0.73756 0.05238 0.25514 1.0000
Cd4 Cd 4 0.80928 0.00630 0.84988 1.0000
Cd5 Cd 4 0.07800 0.36035 0.92281 1.0000
Cd6 Cd 4 0.11657 0.13656 0.86599 1.0000
#End

data_14-zni2_Cd
_audit_creation_method              ToposPro
_Chemical_Name_Systematic           GITTAF
_cell_length_a                      24.3736
_cell_length_b                      24.3736
_cell_length_c                      18.48373
_cell_angle_alpha                   48.75152
_cell_angle_beta                    48.75152
_cell_angle_gamma                   90
_cell_volume                        3967.94
_cell_formula_units_Z               16
_symmetry_space_group_name_H-M      'P 1'
_symmetry_Int_Tables_number         1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
N1 N 1 0.15955 0.75000 0.50000 1.0000
N2 N 1 0.25000 0.84045 0.00000 1.0000
N3 N 1 0.84045 0.25000 0.50000 1.0000
N4 N 1 0.34045 0.25000 0.50000 1.0000
N5 N 1 0.75000 0.15955 0.00000 1.0000
N6 N 1 0.25000 0.34045 0.00000 1.0000
N7 N 1 0.65955 0.75000 0.50000 1.0000
N8 N 1 0.75000 0.65955 0.00000 1.0000
N9 N 1 0.52301 0.08787 0.98472 1.0000
N10 N 1 0.91213 0.47699 0.51528 1.0000
N11 N 1 0.99226 0.58787 0.98472 1.0000
N12 N 1 0.49226 0.42740 0.98472 1.0000
N13 N 1 0.97699 0.07260 0.01528 1.0000
N14 N 1 0.08787 0.52301 0.48472 1.0000
N15 N 1 0.58787 0.99226 0.48472 1.0000
N16 N 1 0.07260 0.97699 0.51528 1.0000
N17 N 1 0.42740 0.49226 0.48472 1.0000
N18 N 1 0.00774 0.41213 0.01528 1.0000
N19 N 1 0.50774 0.57260 0.01528 1.0000
N20 N 1 0.02301 0.92740 0.98472 1.0000
N21 N 1 0.47699 0.91213 0.01528 1.0000
N22 N 1 0.41213 0.00774 0.51528 1.0000
N23 N 1 0.92740 0.02301 0.48472 1.0000
N24 N 1 0.57260 0.50774 0.51528 1.0000
N25 N 1 0.50165 0.25165 0.75000 1.0000
N26 N 1 0.74835 0.49835 0.75000 1.0000
N27 N 1 0.24835 0.75165 0.75000 1.0000
N28 N 1 0.99835 0.00165 0.25000 1.0000
N29 N 1 0.25165 0.50165 0.25000 1.0000
N30 N 1 0.75165 0.24835 0.25000 1.0000
N31 N 1 0.00165 0.99835 0.75000 1.0000
N32 N 1 0.49835 0.74835 0.25000 1.0000
N33 N 1 0.40096 0.13997 0.84240 1.0000
N34 N 1 0.86003 0.59904 0.65760 1.0000
N35 N 1 0.25664 0.63997 0.84240 1.0000
N36 N 1 0.75664 0.51763 0.84240 1.0000
N37 N 1 0.09904 0.98237 0.15760 1.0000
N38 N 1 0.13997 0.40096 0.34240 1.0000
N39 N 1 0.63997 0.25664 0.34240 1.0000
N40 N 1 0.98237 0.09904 0.65760 1.0000
N41 N 1 0.51763 0.75664 0.34240 1.0000
N42 N 1 0.74336 0.36003 0.15760 1.0000
N43 N 1 0.24336 0.48237 0.15760 1.0000
N44 N 1 0.90096 0.01763 0.84240 1.0000
N45 N 1 0.59904 0.86003 0.15760 1.0000
N46 N 1 0.36003 0.74336 0.65760 1.0000
N47 N 1 0.01763 0.90096 0.34240 1.0000
N48 N 1 0.48237 0.24336 0.65760 1.0000
N49 N 1 0.39871 0.00224 0.25307 1.0000
N50 N 1 0.99776 0.60129 0.24693 1.0000
N51 N 1 0.84822 0.50224 0.25307 1.0000
N52 N 1 0.34822 0.24468 0.25307 1.0000
N53 N 1 0.10129 0.25532 0.74693 1.0000
N54 N 1 0.00224 0.39871 0.75307 1.0000
N55 N 1 0.50224 0.84822 0.75307 1.0000
N56 N 1 0.25532 0.10129 0.24693 1.0000
N57 N 1 0.24468 0.34822 0.75307 1.0000
N58 N 1 0.15178 0.49776 0.74693 1.0000
N59 N 1 0.65178 0.75532 0.74693 1.0000
N60 N 1 0.89871 0.74468 0.25307 1.0000
N61 N 1 0.60129 0.99776 0.74693 1.0000
N62 N 1 0.49776 0.15178 0.24693 1.0000
N63 N 1 0.74468 0.89871 0.75307 1.0000
N64 N 1 0.75532 0.65178 0.24693 1.0000
N65 N 1 0.56614 0.09084 0.00167 1.0000
N66 N 1 0.90916 0.43386 0.49833 1.0000
N67 N 1 0.93218 0.59084 0.00167 1.0000
N68 N 1 0.43218 0.40749 0.00167 1.0000
N69 N 1 0.93386 0.09251 0.99833 1.0000
N70 N 1 0.09084 0.56614 0.50167 1.0000
N71 N 1 0.59084 0.93218 0.50167 1.0000
N72 N 1 0.09251 0.93386 0.49833 1.0000
N73 N 1 0.40749 0.43218 0.50167 1.0000
N74 N 1 0.06782 0.40916 0.99833 1.0000
N75 N 1 0.56782 0.59251 0.99833 1.0000
N76 N 1 0.06614 0.90749 0.00167 1.0000
N77 N 1 0.43386 0.90916 0.99833 1.0000
N78 N 1 0.40916 0.06782 0.49833 1.0000
N79 N 1 0.90749 0.06614 0.50167 1.0000
N80 N 1 0.59251 0.56782 0.49833 1.0000
N81 N 1 0.17642 0.83213 0.40100 1.0000
N82 N 1 0.16787 0.82358 0.09900 1.0000
N83 N 1 0.92258 0.33213 0.40100 1.0000
N84 N 1 0.42258 0.26686 0.40100 1.0000
N85 N 1 0.32358 0.23314 0.59900 1.0000
N86 N 1 0.83213 0.17642 0.90100 1.0000
N87 N 1 0.33213 0.92258 0.90100 1.0000
N88 N 1 0.23314 0.32358 0.09900 1.0000
N89 N 1 0.26686 0.42258 0.90100 1.0000
N90 N 1 0.07742 0.66787 0.59900 1.0000
N91 N 1 0.57742 0.73314 0.59900 1.0000
N92 N 1 0.67642 0.76686 0.40100 1.0000
N93 N 1 0.82358 0.16787 0.59900 1.0000
N94 N 1 0.66787 0.07742 0.09900 1.0000
N95 N 1 0.76686 0.67642 0.90100 1.0000
N96 N 1 0.73314 0.57742 0.09900 1.0000
N97 N 1 0.42002 0.03325 0.13981 1.0000
N98 N 1 0.96675 0.57998 0.36019 1.0000
N99 N 1 0.94017 0.53325 0.13981 1.0000
N100 N 1 0.44017 0.32694 0.13981 1.0000
N101 N 1 0.07998 0.17306 0.86019 1.0000
N102 N 1 0.03325 0.42002 0.63981 1.0000
N103 N 1 0.53325 0.94017 0.63981 1.0000
N104 N 1 0.17306 0.07998 0.36019 1.0000
N105 N 1 0.32694 0.44017 0.63981 1.0000
N106 N 1 0.05983 0.46675 0.86019 1.0000
N107 N 1 0.55983 0.67306 0.86019 1.0000
N108 N 1 0.92002 0.82694 0.13981 1.0000
N109 N 1 0.57998 0.96675 0.86019 1.0000
N110 N 1 0.46675 0.05983 0.36019 1.0000
N111 N 1 0.82694 0.92002 0.63981 1.0000
N112 N 1 0.67306 0.55983 0.36019 1.0000
N113 N 1 0.41330 0.14561 0.89833 1.0000
N114 N 1 0.85439 0.58670 0.60167 1.0000
N115 N 1 0.18837 0.64561 0.89833 1.0000
N116 N 1 0.68837 0.45605 0.89833 1.0000
N117 N 1 0.08670 0.04395 0.10167 1.0000
N118 N 1 0.14561 0.41330 0.39833 1.0000
N119 N 1 0.64561 0.18837 0.39833 1.0000
N120 N 1 0.04395 0.08670 0.60167 1.0000
N121 N 1 0.45605 0.68837 0.39833 1.0000
N122 N 1 0.81163 0.35439 0.10167 1.0000
N123 N 1 0.31163 0.54395 0.10167 1.0000
N124 N 1 0.91330 0.95605 0.89833 1.0000
N125 N 1 0.58670 0.85439 0.10167 1.0000
N126 N 1 0.35439 0.81163 0.60167 1.0000
N127 N 1 0.95605 0.91330 0.39833 1.0000
N128 N 1 0.54395 0.31163 0.60167 1.0000
N129 N 1 0.48928 0.03806 0.16705 1.0000
N130 N 1 0.96194 0.51072 0.33295 1.0000
N131 N 1 0.84367 0.53806 0.16705 1.0000
N132 N 1 0.34367 0.29489 0.16705 1.0000
N133 N 1 0.01072 0.20511 0.83295 1.0000
N134 N 1 0.03806 0.48928 0.66705 1.0000
N135 N 1 0.53806 0.84367 0.66705 1.0000
N136 N 1 0.20511 0.01072 0.33295 1.0000
N137 N 1 0.29489 0.34367 0.66705 1.0000
N138 N 1 0.15633 0.46194 0.83295 1.0000
N139 N 1 0.65633 0.70511 0.83295 1.0000
N140 N 1 0.98928 0.79489 0.16705 1.0000
N141 N 1 0.51072 0.96194 0.83295 1.0000
N142 N 1 0.46194 0.15633 0.33295 1.0000
N143 N 1 0.79489 0.98928 0.66705 1.0000
N144 N 1 0.70511 0.65633 0.33295 1.0000
N145 N 1 0.10539 0.80111 0.43845 1.0000
N146 N 1 0.19889 0.89461 0.06155 1.0000
N147 N 1 0.95616 0.30111 0.43845 1.0000
N148 N 1 0.45616 0.26044 0.43845 1.0000
N149 N 1 0.39461 0.23956 0.56155 1.0000
N150 N 1 0.80111 0.10539 0.93845 1.0000
N151 N 1 0.30111 0.95616 0.93845 1.0000
N152 N 1 0.23956 0.39461 0.06155 1.0000
N153 N 1 0.26044 0.45616 0.93845 1.0000
N154 N 1 0.04384 0.69889 0.56155 1.0000
N155 N 1 0.54384 0.73956 0.56155 1.0000
N156 N 1 0.60539 0.76044 0.43845 1.0000
N157 N 1 0.89461 0.19889 0.56155 1.0000
N158 N 1 0.69889 0.04384 0.06155 1.0000
N159 N 1 0.76044 0.60539 0.93845 1.0000
N160 N 1 0.73956 0.54384 0.06155 1.0000
Cd1 Cd 1 0.30178 0.00006 0.19749 1.0000
Cd2 Cd 1 0.99994 0.69822 0.30251 1.0000
Cd3 Cd 1 0.00073 0.50006 0.19749 1.0000
Cd4 Cd 1 0.50073 0.30245 0.19749 1.0000
Cd5 Cd 1 0.19822 0.19755 0.80251 1.0000
Cd6 Cd 1 0.00006 0.30178 0.69749 1.0000
Cd7 Cd 1 0.50006 0.00073 0.69749 1.0000
Cd8 Cd 1 0.19755 0.19822 0.30251 1.0000
Cd9 Cd 1 0.30245 0.50073 0.69749 1.0000
Cd10 Cd 1 0.99927 0.49994 0.80251 1.0000
Cd11 Cd 1 0.49927 0.69755 0.80251 1.0000
Cd12 Cd 1 0.80178 0.80245 0.19749 1.0000
Cd13 Cd 1 0.69822 0.99994 0.80251 1.0000
Cd14 Cd 1 0.49994 0.99927 0.30251 1.0000
Cd15 Cd 1 0.80245 0.80178 0.69749 1.0000
Cd16 Cd 1 0.69755 0.49927 0.30251 1.0000
#End

data_15-nog_Cd
_audit_creation_method              ToposPro
_Chemical_Name_Systematic           HIFWAV
_cell_length_a                      25.2742
_cell_length_b                      10.27451
_cell_length_c                      25.41452
_cell_angle_alpha                   90
_cell_angle_beta                    91.91953
_cell_angle_gamma                   90
_cell_volume                        6595.94
_cell_formula_units_Z               20
_symmetry_space_group_name_H-M      'P 21/n'
_symmetry_Int_Tables_number         14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
N1 N 4 0.78666 0.85361 0.72714 1.0000
N2 N 4 0.77632 0.68256 0.76902 1.0000
N3 N 4 0.83930 0.13570 0.66401 1.0000
N4 N 4 0.91465 0.21157 0.67707 1.0000
N5 N 4 0.95735 0.39149 0.78244 1.0000
N6 N 4 0.94624 0.55679 0.82772 1.0000
N7 N 4 0.00649 0.06385 0.76499 1.0000
N8 N 4 0.99713 0.89366 0.80776 1.0000
N9 N 4 0.60863 0.36967 0.61701 1.0000
N10 N 4 0.64603 0.51989 0.57811 1.0000
N11 N 4 0.51437 0.76034 0.43184 1.0000
N12 N 4 0.57869 0.73066 0.48337 1.0000
N13 N 4 0.68402 0.85340 0.55775 1.0000
N14 N 4 0.71846 0.97553 0.61407 1.0000
N15 N 4 0.70709 0.58145 0.45896 1.0000
N16 N 4 0.74715 0.53865 0.39119 1.0000
N17 N 4 0.73613 0.69048 0.26377 1.0000
N18 N 4 0.71401 0.85786 0.22309 1.0000
N19 N 4 0.13594 0.37384 0.67280 1.0000
N20 N 4 0.05891 0.31354 0.68427 1.0000
N21 N 4 0.75174 0.78739 0.75266 1.0000
N22 N 4 0.83256 0.79019 0.72761 1.0000
N23 N 4 0.82612 0.68373 0.75376 1.0000
N24 N 4 0.88139 0.12634 0.69483 1.0000
N25 N 4 0.84632 0.22644 0.62747 1.0000
N26 N 4 0.89327 0.27374 0.63563 1.0000
N27 N 4 0.97748 0.50550 0.79344 1.0000
N28 N 4 0.91390 0.37230 0.80967 1.0000
N29 N 4 0.90702 0.47511 0.83786 1.0000
N30 N 4 0.97518 0.00634 0.79755 1.0000
N31 N 4 0.04173 0.88146 0.78180 1.0000
N32 N 4 0.04755 0.98732 0.75512 1.0000
N33 N 4 0.60329 0.44857 0.57696 1.0000
N34 N 4 0.67761 0.48566 0.61865 1.0000
N35 N 4 0.65427 0.39224 0.64293 1.0000
N36 N 4 0.56104 0.70579 0.43558 1.0000
N37 N 4 0.50323 0.81830 0.47697 1.0000
N38 N 4 0.54327 0.79993 0.50903 1.0000
N39 N 4 0.71448 0.85363 0.60022 1.0000
N40 N 4 0.66920 0.97427 0.54547 1.0000
N41 N 4 0.69070 0.05030 0.58055 1.0000
N42 N 4 0.72116 0.63110 0.41425 1.0000
N43 N 4 0.72420 0.45919 0.46349 1.0000
N44 N 4 0.74915 0.43262 0.42132 1.0000
N45 N 4 0.75374 0.80356 0.24880 1.0000
N46 N 4 0.67209 0.77916 0.22221 1.0000
N47 N 4 0.68587 0.67498 0.24756 1.0000
N48 N 4 0.10164 0.35522 0.70922 1.0000
N49 N 4 0.11471 0.34384 0.62568 1.0000
N50 N 4 0.06677 0.30618 0.63282 1.0000
Cd1 Cd 4 0.76532 0.03553 0.68448 1.0000
Cd2 Cd 4 0.98776 0.25043 0.72400 1.0000
Cd3 Cd 4 0.96023 0.75071 0.86139 1.0000
Cd4 Cd 4 0.65705 0.67357 0.51811 1.0000
Cd5 Cd 4 0.78277 0.55255 0.31307 1.0000
#End

data_16-crb_Cd
_audit_creation_method              ToposPro
_Chemical_Name_Systematic           GITTEJ
_cell_length_a                      21.19359
_cell_length_b                      10.85576
_cell_length_c                      21.22989
_cell_angle_alpha                   90
_cell_angle_beta                    93.32481
_cell_angle_gamma                   90
_cell_volume                        4876.194
_cell_formula_units_Z               16
_symmetry_space_group_name_H-M      'P 2/n'
_symmetry_Int_Tables_number         13
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,y,1/2-z
3 -x,-y,-z
4 1/2+x,-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
N1 N 4 0.50217 0.30559 0.36471 1.0000
N2 N 4 0.43324 0.32257 0.43539 1.0000
N3 N 4 0.39381 0.19513 0.23558 1.0000
N4 N 4 0.38120 0.17547 0.17622 1.0000
N5 N 4 0.39463 0.99773 0.22116 1.0000
N6 N 4 0.55288 0.93089 0.41231 1.0000
N7 N 4 0.49294 0.80483 0.35722 1.0000
N8 N 4 0.58268 0.82742 0.41001 1.0000
N9 N 4 0.28226 0.02089 0.39118 1.0000
N10 N 4 0.34157 0.94641 0.46843 1.0000
N11 N 4 0.45023 0.15049 0.00277 1.0000
N12 N 4 0.35407 0.21721 0.99304 1.0000
N13 N 4 0.28354 0.92800 0.48138 1.0000
N14 N 4 0.37605 0.73815 0.99477 1.0000
N15 N 4 0.40524 0.69943 0.09214 1.0000
N16 N 4 0.40715 0.59705 0.06144 1.0000
N17 N 4 0.45136 0.25614 0.97481 1.0000
N18 N 4 0.71860 0.55025 0.38416 1.0000
N19 N 4 0.53315 0.45185 0.16413 1.0000
N20 N 4 0.51876 0.46333 0.22207 1.0000
N21 N 4 0.61141 0.54392 0.21453 1.0000
N22 N 4 0.67084 0.43314 0.44881 1.0000
N23 N 4 0.73061 0.42608 0.46371 1.0000
N24 N 4 0.46160 0.42753 0.43197 1.0000
N25 N 4 0.45848 0.24784 0.39391 1.0000
N26 N 4 0.40206 0.08552 0.26299 1.0000
N27 N 4 0.49775 0.91651 0.37977 1.0000
N28 N 4 0.34050 0.00362 0.41297 1.0000
N29 N 4 0.39030 0.12690 0.01377 1.0000
N30 N 4 0.38618 0.78598 0.05084 1.0000
N31 N 4 0.38181 0.05390 0.16764 1.0000
N32 N 4 0.24729 0.97396 0.43374 1.0000
N33 N 4 0.39205 0.29669 0.96890 1.0000
N34 N 4 0.38928 0.62149 0.00161 1.0000
N35 N 4 0.75978 0.49821 0.42376 1.0000
N36 N 4 0.59020 0.50151 0.15974 1.0000
N37 N 4 0.54560 0.75019 0.37607 1.0000
N38 N 4 0.56705 0.51997 0.25287 1.0000
N39 N 4 0.66370 0.50961 0.39990 1.0000
N40 N 4 0.50389 0.41650 0.38845 1.0000
Cd1 Cd 4 0.42510 0.06191 0.36558 1.0000
Cd2 Cd 4 0.35794 0.97385 0.07338 1.0000
Cd3 Cd 4 0.36394 0.47951 0.92995 1.0000
Cd4 Cd 4 0.56989 0.55756 0.35600 1.0000
#End

data_17-crb2_Cd
_audit_creation_method              ToposPro
_Chemical_Name_Systematic           VEJYEP
_cell_length_a                      10.71266
_cell_length_b                      15.54381
_cell_length_c                      15.39734
_cell_angle_alpha                   90
_cell_angle_beta                    99.80994
_cell_angle_gamma                   90
_cell_volume                        2526.408
_cell_formula_units_Z               8
_symmetry_space_group_name_H-M      'P 21/n'
_symmetry_Int_Tables_number         14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
N1 N 4 0.51872 0.90439 0.84102 1.0000
N2 N 4 0.55362 0.89279 0.70703 1.0000
N3 N 4 0.58133 0.81981 0.74537 1.0000
N4 N 4 0.61913 0.18380 0.52268 1.0000
N5 N 4 0.69065 0.13552 0.65364 1.0000
N6 N 4 0.06303 0.03910 0.62225 1.0000
N7 N 4 0.55227 0.28122 0.91474 1.0000
N8 N 4 0.17517 0.01036 0.65269 1.0000
N9 N 4 0.18191 0.14897 0.66391 1.0000
N10 N 4 0.52350 0.15548 0.55507 1.0000
N11 N 4 0.42373 0.17308 0.90770 1.0000
N12 N 4 0.56264 0.23836 0.84456 1.0000
N13 N 4 0.55981 0.82727 0.82773 1.0000
N14 N 4 0.51527 0.94460 0.76615 1.0000
N15 N 4 0.72177 0.17126 0.58359 1.0000
N16 N 4 0.06775 0.12431 0.62937 1.0000
N17 N 4 0.46656 0.24085 0.95324 1.0000
N18 N 4 0.24795 0.07829 0.67821 1.0000
N19 N 4 0.48344 0.17184 0.84060 1.0000
N20 N 4 0.56811 0.12588 0.63559 1.0000
Cd1 Cd 4 0.45315 0.07707 0.73190 1.0000
Cd2 Cd 4 0.58539 0.71662 0.92110 1.0000
#End

data_18-dia_Cd
_audit_creation_method              ToposPro
_Chemical_Name_Systematic           OFERUN01
_cell_length_a                      17.73953
_cell_length_b                      8.268542
_cell_length_c                      15.52659
_cell_angle_alpha                   90
_cell_angle_beta                    106.3143
_cell_angle_gamma                   90
_cell_volume                        2185.74
_cell_formula_units_Z               8
_symmetry_space_group_name_H-M      'P 21/c'
_symmetry_Int_Tables_number         14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
N1 N 4 0.26903 0.85563 0.20194 1.0000
N2 N 4 0.18526 0.71419 0.23621 1.0000
N3 N 4 0.30769 0.04830 0.03144 1.0000
N4 N 4 0.22242 0.06421 0.90899 1.0000
N5 N 4 0.44024 0.11863 0.26414 1.0000
N6 N 4 0.53188 0.27130 0.32784 1.0000
N7 N 4 0.06120 0.31331 0.20912 1.0000
N8 N 4 0.96900 0.14907 0.18202 1.0000
N9 N 4 0.25387 0.70765 0.22082 1.0000
N10 N 4 0.15829 0.86532 0.22720 1.0000
N11 N 4 0.21033 0.95324 0.20569 1.0000
N12 N 4 0.25964 0.96110 0.96978 1.0000
N13 N 4 0.24707 0.21392 0.93288 1.0000
N14 N 4 0.30009 0.20403 0.00918 1.0000
N15 N 4 0.50069 0.19588 0.25228 1.0000
N16 N 4 0.49101 0.24115 0.38589 1.0000
N17 N 4 0.43403 0.14568 0.34629 1.0000
N18 N 4 0.01748 0.22781 0.24713 1.0000
N19 N 4 0.98236 0.18545 0.10417 1.0000
N20 N 4 0.03974 0.28789 0.12097 1.0000
Cd1 Cd 4 0.37189 0.94614 0.16233 1.0000
Cd2 Cd 4 0.12904 0.51117 0.28860 1.0000
#End

data_19-neb_Cd
_audit_creation_method              ToposPro
_Chemical_Name_Systematic           EQOBUH
_cell_length_a                      16.0055
_cell_length_b                      10.9883
_cell_length_c                      13.4744
_cell_angle_alpha                   81.04
_cell_angle_beta                    42.7
_cell_angle_gamma                   56.26
_cell_volume                        1195.026
_cell_formula_units_Z               4
_symmetry_space_group_name_H-M      'P 1'
_symmetry_Int_Tables_number         1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
N1 N 1 0.57551 0.85479 0.43695 1.0000
N2 N 1 0.39521 0.67449 0.11725 1.0000
N3 N 1 0.13275 0.43695 0.85479 1.0000
N4 N 1 0.81305 0.11725 0.67449 1.0000
N5 N 1 0.19625 0.99886 0.62215 1.0000
N6 N 1 0.25114 0.05375 0.06726 1.0000
N7 N 1 0.18274 0.62215 0.99886 1.0000
N8 N 1 0.62785 0.06726 0.05375 1.0000
N9 N 1 0.98778 0.03915 0.75873 1.0000
N10 N 1 0.21085 0.26222 0.03566 1.0000
N11 N 1 0.21434 0.75873 0.03915 1.0000
N12 N 1 0.49127 0.03566 0.26222 1.0000
N13 N 1 0.82191 0.67424 0.27934 1.0000
N14 N 1 0.57576 0.42809 0.02548 1.0000
N15 N 1 0.22452 0.27934 0.67424 1.0000
N16 N 1 0.97066 0.02548 0.42809 1.0000
N17 N 1 0.23082 0.85688 0.61969 1.0000
N18 N 1 0.39312 0.01918 0.95739 1.0000
N19 N 1 0.29261 0.61969 0.85688 1.0000
N20 N 1 0.63031 0.95739 0.01918 1.0000
N21 N 1 0.10110 0.88191 0.70455 1.0000
N22 N 1 0.36809 0.14890 0.93757 1.0000
N23 N 1 0.31243 0.70455 0.88191 1.0000
N24 N 1 0.54545 0.93757 0.14890 1.0000
N25 N 1 0.04599 0.11216 0.70794 1.0000
N26 N 1 0.13784 0.20401 0.11609 1.0000
N27 N 1 0.13391 0.70794 0.11216 1.0000
N28 N 1 0.54206 0.11609 0.20401 1.0000
N29 N 1 0.58443 0.81874 0.52928 1.0000
N30 N 1 0.43126 0.66557 0.18245 1.0000
N31 N 1 0.06755 0.52928 0.81874 1.0000
N32 N 1 0.72072 0.18245 0.66557 1.0000
N33 N 1 0.73791 0.70620 0.43111 1.0000
N34 N 1 0.54380 0.51209 0.12523 1.0000
N35 N 1 0.12477 0.43111 0.70620 1.0000
N36 N 1 0.81889 0.12523 0.51209 1.0000
N37 N 1 0.72205 0.76587 0.28228 1.0000
N38 N 1 0.48413 0.52795 0.02020 1.0000
N39 N 1 0.22980 0.28228 0.76587 1.0000
N40 N 1 0.96772 0.02020 0.52795 1.0000
Cd1 Cd 1 0.36258 0.04300 0.50438 1.0000
Cd2 Cd 1 0.20700 0.88742 0.15995 1.0000
Cd3 Cd 1 0.09005 0.50438 0.04300 1.0000
Cd4 Cd 1 0.74562 0.15995 0.88742 1.0000
#End

data_20-hcb_Cd
_audit_creation_method              ToposPro
_Chemical_Name_Systematic           CAYSEB
_cell_length_a                      7.573424
_cell_length_b                      10.66568
_cell_length_c                      14.194
_cell_angle_alpha                   90
_cell_angle_beta                    116.0631
_cell_angle_gamma                   90
_cell_volume                        1029.94
_cell_formula_units_Z               4
_symmetry_space_group_name_H-M      'P 1'
_symmetry_Int_Tables_number         1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
N1 N 1 0.47112 0.92958 0.24792 1.0000
N2 N 1 0.52888 0.07042 0.75208 1.0000
N3 N 1 0.47112 0.57042 0.74792 1.0000
N4 N 1 0.52888 0.42958 0.25208 1.0000
N5 N 1 0.25844 0.06591 0.97808 1.0000
N6 N 1 0.74156 0.93409 0.02192 1.0000
N7 N 1 0.25844 0.43409 0.47808 1.0000
N8 N 1 0.74156 0.56591 0.52192 1.0000
N9 N 1 0.48546 0.80891 0.23842 1.0000
N10 N 1 0.51454 0.19109 0.76158 1.0000
N11 N 1 0.48546 0.69109 0.73842 1.0000
N12 N 1 0.51454 0.30891 0.26158 1.0000
N13 N 1 0.42565 0.84949 0.37100 1.0000
N14 N 1 0.57435 0.15051 0.62900 1.0000
N15 N 1 0.42565 0.65051 0.87100 1.0000
N16 N 1 0.57435 0.34949 0.12900 1.0000
N17 N 1 0.43423 0.95524 0.32930 1.0000
N18 N 1 0.56577 0.04476 0.67070 1.0000
N19 N 1 0.43423 0.54476 0.82930 1.0000
N20 N 1 0.56577 0.45524 0.17070 1.0000
N21 N 1 0.09046 0.12002 0.95679 1.0000
N22 N 1 0.90954 0.87998 0.04321 1.0000
N23 N 1 0.09046 0.37998 0.45679 1.0000
N24 N 1 0.90954 0.62002 0.54321 1.0000
N25 N 1 0.25571 0.02748 0.88890 1.0000
N26 N 1 0.74429 0.97252 0.11110 1.0000
N27 N 1 0.25571 0.47252 0.38890 1.0000
N28 N 1 0.74429 0.52748 0.61110 1.0000
N29 N 1 0.98432 0.11501 0.85458 1.0000
N30 N 1 0.01568 0.88499 0.14542 1.0000
N31 N 1 0.98432 0.38499 0.35458 1.0000
N32 N 1 0.01568 0.61501 0.64542 1.0000
N33 N 1 0.08623 0.05789 0.81252 1.0000
N34 N 1 0.91377 0.94211 0.18748 1.0000
N35 N 1 0.08623 0.44211 0.31252 1.0000
N36 N 1 0.91377 0.55789 0.68748 1.0000
N37 N 1 0.45693 0.75983 0.31468 1.0000
N38 N 1 0.54307 0.24017 0.68532 1.0000
N39 N 1 0.45693 0.74017 0.81468 1.0000
N40 N 1 0.54307 0.25983 0.18532 1.0000
Cd1 Cd 1 0.50600 0.06207 0.14000 1.0000
Cd2 Cd 1 0.49400 0.93793 0.86000 1.0000
Cd3 Cd 1 0.50600 0.43793 0.64000 1.0000
Cd4 Cd 1 0.49400 0.56207 0.36000 1.0000
#End

data_21-kat1_Cd
_audit_creation_method              ToposPro
_Chemical_Name_Systematic           OFERUN08
_cell_length_a                      16.74606
_cell_length_b                      16.74606
_cell_length_c                      16.86488
_cell_angle_alpha                   90
_cell_angle_beta                    90
_cell_angle_gamma                   90
_cell_volume                        4729.426
_cell_formula_units_Z               16
_symmetry_space_group_name_H-M      'P -4 2 c'
_symmetry_Int_Tables_number         112
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z
3 x,-y,1/2-z
4 -x,y,1/2-z
5 y,x,1/2+z
6 -y,-x,1/2+z
7 -y,x,-z
8 y,-x,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
N1 N 8 0.66824 0.42021 0.50749 1.0000
N2 N 8 0.72426 0.42667 0.39206 1.0000
N3 N 8 0.69025 0.35772 0.39733 1.0000
N4 N 8 0.65592 0.35402 0.46843 1.0000
N5 N 8 0.71056 0.46488 0.46002 1.0000
N6 N 8 0.53876 0.13099 0.37602 1.0000
N7 N 8 0.66438 0.11915 0.40347 1.0000
N8 N 8 0.64823 0.06826 0.34823 1.0000
N9 N 8 0.57093 0.07584 0.33148 1.0000
N10 N 8 0.59686 0.15759 0.42028 1.0000
N11 N 8 0.63344 0.12118 0.63948 1.0000
N12 N 8 0.68007 0.23559 0.67691 1.0000
N13 N 8 0.70380 0.18321 0.72779 1.0000
N14 N 8 0.67471 0.11290 0.70467 1.0000
N15 N 8 0.63684 0.19715 0.62276 1.0000
N16 N 8 0.86797 0.99671 0.63216 1.0000
N17 N 8 0.78312 0.90745 0.59349 1.0000
N18 N 8 0.84152 0.90736 0.54341 1.0000
N19 N 8 0.89355 0.96233 0.56758 1.0000
N20 N 8 0.79979 0.96243 0.64802 1.0000
Cd1 Cd 2 0.00000 0.00000 0.50000 1.0000
Cd2 Cd 2 0.50000 0.00000 0.25000 1.0000
Cd3 Cd 4 0.72418 0.00000 0.75000 1.0000
Cd4 Cd 8 0.58803 0.25012 0.51314 1.0000
#End

data_22-cag_Cd
_audit_creation_method              ToposPro
_Chemical_Name_Systematic           IMIDZB11
_cell_length_a                      16.41621
_cell_length_b                      16.34026
_cell_length_c                      18.83387
_cell_angle_alpha                   90
_cell_angle_beta                    90
_cell_angle_gamma                   90
_cell_volume                        5052.093
_cell_formula_units_Z               16
_symmetry_space_group_name_H-M      'P b c a'
_symmetry_Int_Tables_number         61
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 1/2+x,1/2-y,-z
4 -x,1/2+y,1/2-z
5 -x,-y,-z
6 1/2+x,y,1/2-z
7 1/2-x,1/2+y,z
8 x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
N1 N 8 0.16702 0.32404 0.11285 1.0000
N2 N 8 0.06766 0.25738 0.14880 1.0000
N3 N 8 0.14690 0.25561 0.14415 1.0000
N4 N 8 0.03888 0.32623 0.12050 1.0000
N5 N 8 0.10077 0.36778 0.09816 1.0000
N6 N 8 0.33956 0.45865 0.15736 1.0000
N7 N 8 0.41307 0.55342 0.19290 1.0000
N8 N 8 0.40171 0.50388 0.13941 1.0000
N9 N 8 0.35831 0.53911 0.24352 1.0000
N10 N 8 0.31264 0.47997 0.22146 1.0000
N11 N 8 0.36522 0.25030 0.13674 1.0000
N12 N 8 0.43263 0.18281 0.20934 1.0000
N13 N 8 0.40905 0.25716 0.19419 1.0000
N14 N 8 0.40340 0.13028 0.16171 1.0000
N15 N 8 0.36148 0.17236 0.11652 1.0000
N16 N 8 0.32914 0.37125 0.97958 1.0000
N17 N 8 0.39715 0.36986 0.88685 1.0000
N18 N 8 0.40191 0.35588 0.95489 1.0000
N19 N 8 0.32211 0.39350 0.86946 1.0000
N20 N 8 0.27975 0.39443 0.92723 1.0000
Cd1 Cd 8 0.29518 0.35552 0.09166 1.0000
Cd2 Cd 8 0.99596 0.15249 0.19095 1.0000
#End

data_23-lon_Cd
_audit_creation_method              ToposPro
_Chemical_Name_Systematic           SIVGEL
_cell_length_a                      16.78992
_cell_length_b                      10.35043
_cell_length_c                      10.35043
_cell_angle_alpha                   57.86929
_cell_angle_beta                    90
_cell_angle_gamma                   90
_cell_volume                        1523.229
_cell_formula_units_Z               4
_symmetry_space_group_name_H-M      'P 1'
_symmetry_Int_Tables_number         1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
N1 N 1 0.94629 0.59502 0.91773 1.0000
N2 N 1 0.05371 0.08227 0.40498 1.0000
N3 N 1 0.55371 0.59502 0.91773 1.0000
N4 N 1 0.44629 0.08227 0.40498 1.0000
N5 N 1 0.18823 0.76655 0.55425 1.0000
N6 N 1 0.81177 0.44575 0.23345 1.0000
N7 N 1 0.31177 0.76655 0.55425 1.0000
N8 N 1 0.68823 0.44575 0.23345 1.0000
N9 N 1 0.02071 0.79546 0.31240 1.0000
N10 N 1 0.97929 0.68760 0.20454 1.0000
N11 N 1 0.47929 0.79546 0.31240 1.0000
N12 N 1 0.52071 0.68760 0.20454 1.0000
N13 N 1 0.21155 0.63836 0.68024 1.0000
N14 N 1 0.78845 0.31976 0.36164 1.0000
N15 N 1 0.28845 0.63836 0.68024 1.0000
N16 N 1 0.71155 0.31976 0.36164 1.0000
N17 N 1 0.98755 0.70171 0.69513 1.0000
N18 N 1 0.01245 0.30487 0.29829 1.0000
N19 N 1 0.51245 0.70171 0.69513 1.0000
N20 N 1 0.48755 0.30487 0.29829 1.0000
N21 N 1 0.91909 0.63392 0.70077 1.0000
N22 N 1 0.08091 0.29923 0.36608 1.0000
N23 N 1 0.58091 0.63392 0.70077 1.0000
N24 N 1 0.41909 0.29923 0.36608 1.0000
N25 N 1 0.25000 0.84634 0.47580 1.0000
N26 N 1 0.75000 0.52420 0.15366 1.0000
N27 N 1 0.00467 0.67805 0.82903 1.0000
N28 N 1 0.99533 0.17097 0.32195 1.0000
N29 N 1 0.49533 0.67805 0.82903 1.0000
N30 N 1 0.50467 0.17097 0.32195 1.0000
N31 N 1 0.89345 0.56737 0.83940 1.0000
N32 N 1 0.10655 0.16060 0.43263 1.0000
N33 N 1 0.60655 0.56737 0.83940 1.0000
N34 N 1 0.39345 0.16060 0.43263 1.0000
N35 N 1 0.01291 0.90224 0.16491 1.0000
N36 N 1 0.98709 0.83509 0.09776 1.0000
N37 N 1 0.48709 0.90224 0.16491 1.0000
N38 N 1 0.51291 0.83509 0.09776 1.0000
N39 N 1 0.00000 0.66241 0.33759 1.0000
N40 N 1 0.50000 0.66241 0.33759 1.0000
Cd1 Cd 1 0.06272 0.83657 0.48995 1.0000
Cd2 Cd 1 0.93728 0.51005 0.16343 1.0000
Cd3 Cd 1 0.43728 0.83657 0.48995 1.0000
Cd4 Cd 1 0.56272 0.51005 0.16343 1.0000
#End

data_24-dia2_Cd
_audit_creation_method              ToposPro
_Chemical_Name_Systematic           KEYSEO
_cell_length_a                      10.41428
_cell_length_b                      10.41428
_cell_length_c                      10.78697
_cell_angle_alpha                   90
_cell_angle_beta                    90
_cell_angle_gamma                   90
_cell_volume                        1169.924
_cell_formula_units_Z               4
_symmetry_space_group_name_H-M      'P 43 21 2'
_symmetry_Int_Tables_number         96
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,1/2+z
3 1/2+x,1/2-y,1/4-z
4 1/2-x,1/2+y,3/4-z
5 -y,-x,1/2-z
6 y,x,-z
7 1/2+y,1/2-x,1/4+z
8 1/2-y,1/2+x,3/4+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
N1 N 8 0.26612 0.77912 0.39819 1.0000
N2 N 8 0.20208 0.74809 0.50062 1.0000
N3 N 8 0.19499 0.94853 0.47258 1.0000
N4 N 8 0.15788 0.85355 0.54709 1.0000
N5 N 8 0.26196 0.90297 0.38026 1.0000
Cd1 Cd 4 0.34645 0.65355 0.25000 1.0000
#End

data_25-bik_Cd
_audit_creation_method              ToposPro
_Chemical_Name_Systematic           YOMBOS
_cell_length_a                      14.96482
_cell_length_b                      10.27635
_cell_length_c                      17.41996
_cell_angle_alpha                   90
_cell_angle_beta                    117.0328
_cell_angle_gamma                   90
_cell_volume                        2386.226
_cell_formula_units_Z               6
_symmetry_space_group_name_H-M      'P 21'
_symmetry_Int_Tables_number         4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
N1 N 2 0.71842 0.11362 0.32525 1.0000
N2 N 2 0.62763 0.13764 0.26825 1.0000
N3 N 2 0.36072 0.38445 0.18893 1.0000
N4 N 2 0.27942 0.34844 0.19142 1.0000
N5 N 2 0.88533 0.28766 0.00059 1.0000
N6 N 2 0.39150 0.18750 0.91392 1.0000
N7 N 2 0.12410 0.09303 0.36119 1.0000
N8 N 2 0.15654 0.08143 0.30436 1.0000
N9 N 2 0.39149 0.08382 0.87201 1.0000
N10 N 2 0.84540 0.39161 0.95663 1.0000
N11 N 2 0.98916 0.10973 0.57671 1.0000
N12 N 2 0.01207 0.00487 0.62258 1.0000
N13 N 2 0.08601 0.12970 0.23081 1.0000
N14 N 2 0.00996 0.17139 0.24142 1.0000
N15 N 2 0.03386 0.14832 0.32210 1.0000
N16 N 2 0.98429 0.07842 0.50076 1.0000
N17 N 2 0.00379 0.95506 0.49889 1.0000
N18 N 2 0.02095 0.91011 0.57434 1.0000
N19 N 2 0.77862 0.18838 0.30655 1.0000
N20 N 2 0.72596 0.25886 0.23844 1.0000
N21 N 2 0.63275 0.22708 0.21506 1.0000
N22 N 2 0.46375 0.17330 0.99424 1.0000
N23 N 2 0.50869 0.06151 0.00272 1.0000
N24 N 2 0.46374 0.00661 0.92695 1.0000
N25 N 2 0.37280 0.30645 0.13334 1.0000
N26 N 2 0.29978 0.22203 0.10126 1.0000
N27 N 2 0.24237 0.24841 0.13746 1.0000
N28 N 2 0.98387 0.29604 0.02763 1.0000
N29 N 2 0.00567 0.40452 0.00085 1.0000
N30 N 2 0.91979 0.46325 0.95700 1.0000
Cd1 Cd 2 0.94246 0.20453 0.38740 1.0000
Cd2 Cd 2 0.50133 0.31023 0.10343 1.0000
Cd3 Cd 2 0.09893 0.15170 0.11002 1.0000
#End

data_26-dia3_Cd
_audit_creation_method              ToposPro
_Chemical_Name_Systematic           SIVGOV
_cell_length_a                      10.19018
_cell_length_b                      10.19018
_cell_length_c                      10.25066
_cell_angle_alpha                   119.831
_cell_angle_beta                    119.831
_cell_angle_gamma                   88.58805
_cell_volume                        765.1194
_cell_formula_units_Z               2
_symmetry_space_group_name_H-M      'P 1'
_symmetry_Int_Tables_number         1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
N1 N 1 0.59574 0.09966 0.00912 1.0000
N2 N 1 0.09966 0.59574 0.50912 1.0000
N3 N 1 0.68625 0.34445 0.18230 1.0000
N4 N 1 0.34445 0.68625 0.68230 1.0000
N5 N 1 0.89224 0.77855 0.88920 1.0000
N6 N 1 0.77855 0.89224 0.38920 1.0000
N7 N 1 0.82860 0.68927 0.62388 1.0000
N8 N 1 0.68927 0.82860 0.12388 1.0000
N9 N 1 0.94455 0.72368 0.78632 1.0000
N10 N 1 0.72368 0.94455 0.28632 1.0000
N11 N 1 0.48097 0.15466 0.02481 1.0000
N12 N 1 0.15466 0.48097 0.52481 1.0000
N13 N 1 0.72323 0.21660 0.10674 1.0000
N14 N 1 0.21660 0.72323 0.60674 1.0000
N15 N 1 0.70449 0.72225 0.62478 1.0000
N16 N 1 0.72225 0.70449 0.12478 1.0000
N17 N 1 0.74446 0.77750 0.78914 1.0000
N18 N 1 0.77750 0.74446 0.28914 1.0000
N19 N 1 0.53715 0.30694 0.13235 1.0000
N20 N 1 0.30694 0.53715 0.63235 1.0000
Cd1 Cd 1 0.84784 0.58845 0.38684 1.0000
Cd2 Cd 1 0.58845 0.84784 0.88684 1.0000
#End

data_27-dia4_Cd
_audit_creation_method              ToposPro
_Chemical_Name_Systematic           HOKMUR
_cell_length_a                      20.58474
_cell_length_b                      13.9243
_cell_length_c                      10.6909
_cell_angle_alpha                   90
_cell_angle_beta                    90.83234
_cell_angle_gamma                   90
_cell_volume                        3063.99
_cell_formula_units_Z               8
_symmetry_space_group_name_H-M      'P c'
_symmetry_Int_Tables_number         7
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 x,-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
N1 N 2 0.46143 0.69576 0.45503 1.0000
N2 N 2 0.41092 0.64110 0.46144 1.0000
N3 N 2 0.45241 0.76819 0.53414 1.0000
N4 N 2 0.37130 0.68028 0.54456 1.0000
N5 N 2 0.71591 0.80828 0.45810 1.0000
N6 N 2 0.66469 0.86177 0.45883 1.0000
N7 N 2 0.70374 0.73249 0.52986 1.0000
N8 N 2 0.62143 0.81841 0.53106 1.0000
N9 N 2 0.97258 0.68852 0.49196 1.0000
N10 N 2 0.92158 0.63481 0.48285 1.0000
N11 N 2 0.87430 0.67881 0.54432 1.0000
N12 N 2 0.95622 0.76514 0.55904 1.0000
N13 N 2 0.21509 0.80933 0.48858 1.0000
N14 N 2 0.12289 0.82370 0.57021 1.0000
N15 N 2 0.16480 0.86452 0.49282 1.0000
N16 N 2 0.20368 0.73493 0.56329 1.0000
N17 N 2 0.76218 0.59539 0.96536 1.0000
N18 N 2 0.76212 0.64215 0.86114 1.0000
N19 N 2 0.76761 0.57775 0.76968 1.0000
N20 N 2 0.76773 0.50262 0.93717 1.0000
N21 N 2 0.01570 0.99641 0.97317 1.0000
N22 N 2 0.27148 0.50334 0.96170 1.0000
N23 N 2 0.27421 0.57737 0.79355 1.0000
N24 N 2 0.54536 0.90898 0.96399 1.0000
N25 N 2 0.54598 0.86247 0.85966 1.0000
N26 N 2 0.52388 0.92201 0.77112 1.0000
N27 N 2 0.52275 0.99659 0.93899 1.0000
N28 N 2 0.39672 0.75895 0.58983 1.0000
N29 N 2 0.64532 0.73838 0.57537 1.0000
N30 N 2 0.14665 0.74350 0.61417 1.0000
N31 N 2 0.77115 0.49129 0.81617 1.0000
N32 N 2 0.89548 0.75948 0.59174 1.0000
N33 N 2 0.50955 0.00517 0.81965 1.0000
N34 N 2 0.01564 0.92170 0.80533 1.0000
N35 N 2 0.26143 0.49348 0.84150 1.0000
N36 N 2 0.00919 0.85715 0.89641 1.0000
N37 N 2 0.01978 0.00795 0.85232 1.0000
N38 N 2 0.29061 0.59255 0.98785 1.0000
N39 N 2 0.00923 0.90368 0.00083 1.0000
N40 N 2 0.29221 0.63869 0.88332 1.0000
Cd1 Cd 2 0.77527 0.61798 0.57046 1.0000
Cd2 Cd 2 0.02456 0.88275 0.60649 1.0000
Cd3 Cd 2 0.52470 0.88182 0.57152 1.0000
Cd4 Cd 2 0.27506 0.61834 0.59426 1.0000
#End

data_28-sod_Cd
_audit_creation_method              ToposPro
_Chemical_Name_Systematic           OFERUN03
_cell_length_a                      15.34759
_cell_length_b                      15.34759
_cell_length_c                      15.34759
_cell_angle_alpha                   109.4712
_cell_angle_beta                    109.4712
_cell_angle_gamma                   109.4712
_cell_volume                        2782.906
_cell_formula_units_Z               6
_symmetry_space_group_name_H-M      'P 1'
_symmetry_Int_Tables_number         1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
N1 N 1 0.61918 0.24614 0.61918 1.0000
N2 N 1 0.37303 0.37303 0.75386 1.0000
N3 N 1 0.00000 0.62697 0.38082 1.0000
N4 N 1 0.00000 0.38082 0.62697 1.0000
N5 N 1 0.61918 0.61918 0.24614 1.0000
N6 N 1 0.24614 0.61918 0.61918 1.0000
N7 N 1 0.62697 0.00000 0.38082 1.0000
N8 N 1 0.75386 0.37303 0.37303 1.0000
N9 N 1 0.38082 0.62697 0.00000 1.0000
N10 N 1 0.37303 0.75386 0.37303 1.0000
N11 N 1 0.62697 0.38082 0.00000 1.0000
N12 N 1 0.38082 0.00000 0.62697 1.0000
N13 N 1 0.78549 0.31661 0.73397 1.0000
N14 N 1 0.41737 0.46888 0.68339 1.0000
N15 N 1 0.05152 0.58263 0.26603 1.0000
N16 N 1 0.94848 0.21451 0.53112 1.0000
N17 N 1 0.73397 0.31661 0.78549 1.0000
N18 N 1 0.78549 0.73397 0.31661 1.0000
N19 N 1 0.31661 0.73397 0.78549 1.0000
N20 N 1 0.94848 0.53112 0.21451 1.0000
N21 N 1 0.53112 0.94848 0.21451 1.0000
N22 N 1 0.68339 0.41737 0.46888 1.0000
N23 N 1 0.21451 0.53112 0.94848 1.0000
N24 N 1 0.46888 0.41737 0.68339 1.0000
N25 N 1 0.05152 0.26603 0.58263 1.0000
N26 N 1 0.58263 0.05152 0.26603 1.0000
N27 N 1 0.31661 0.78549 0.73397 1.0000
N28 N 1 0.46888 0.68339 0.41737 1.0000
N29 N 1 0.73397 0.78549 0.31661 1.0000
N30 N 1 0.58263 0.26603 0.05152 1.0000
N31 N 1 0.41737 0.68339 0.46888 1.0000
N32 N 1 0.26603 0.58263 0.05152 1.0000
N33 N 1 0.68339 0.46888 0.41737 1.0000
N34 N 1 0.26603 0.05152 0.58263 1.0000
N35 N 1 0.21451 0.94848 0.53112 1.0000
N36 N 1 0.53112 0.21451 0.94848 1.0000
N37 N 1 0.71445 0.27316 0.63169 1.0000
N38 N 1 0.35853 0.44129 0.72684 1.0000
N39 N 1 0.08276 0.64147 0.36831 1.0000
N40 N 1 0.91724 0.28555 0.55871 1.0000
N41 N 1 0.63169 0.27316 0.71445 1.0000
N42 N 1 0.71445 0.63169 0.27316 1.0000
N43 N 1 0.27316 0.63169 0.71445 1.0000
N44 N 1 0.91724 0.55871 0.28555 1.0000
N45 N 1 0.55871 0.91724 0.28555 1.0000
N46 N 1 0.72684 0.35853 0.44129 1.0000
N47 N 1 0.28555 0.55871 0.91724 1.0000
N48 N 1 0.44129 0.35853 0.72684 1.0000
N49 N 1 0.08276 0.36831 0.64147 1.0000
N50 N 1 0.64147 0.08276 0.36831 1.0000
N51 N 1 0.27316 0.71445 0.63169 1.0000
N52 N 1 0.44129 0.72684 0.35853 1.0000
N53 N 1 0.63169 0.71445 0.27316 1.0000
N54 N 1 0.64147 0.36831 0.08276 1.0000
N55 N 1 0.35853 0.72684 0.44129 1.0000
N56 N 1 0.36831 0.64147 0.08276 1.0000
N57 N 1 0.72684 0.44129 0.35853 1.0000
N58 N 1 0.36831 0.08276 0.64147 1.0000
N59 N 1 0.28555 0.91724 0.55871 1.0000
N60 N 1 0.55871 0.28555 0.91724 1.0000
Cd1 Cd 1 0.75000 0.25000 0.50000 1.0000
Cd2 Cd 1 0.25000 0.50000 0.75000 1.0000
Cd3 Cd 1 0.25000 0.75000 0.50000 1.0000
Cd4 Cd 1 0.50000 0.25000 0.75000 1.0000
Cd5 Cd 1 0.75000 0.50000 0.25000 1.0000
Cd6 Cd 1 0.50000 0.75000 0.25000 1.0000
#End

data_29-can_Cd
_audit_creation_method              ToposPro
_Chemical_Name_Systematic           PAJRUQ
_cell_length_a                      10.34
_cell_length_b                      24.6733
_cell_length_c                      43.9206
_cell_angle_alpha                   90
_cell_angle_beta                    90
_cell_angle_gamma                   90
_cell_volume                        11205.11
_cell_formula_units_Z               24
_symmetry_space_group_name_H-M      'P n m a'
_symmetry_Int_Tables_number         62
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 1/2+x,1/2-y,1/2-z
4 -x,1/2+y,-z
5 -x,-y,-z
6 1/2+x,y,1/2-z
7 1/2-x,1/2+y,1/2+z
8 x,1/2-y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
N1 N 8 0.74943 0.43778 0.94925 1.0000
N2 N 8 0.71638 0.39744 0.99000 1.0000
N3 N 8 0.75113 0.47588 0.86916 1.0000
N4 N 8 0.75002 0.43388 0.82832 1.0000
N5 N 8 0.66058 0.56911 0.92828 1.0000
N6 N 8 0.49490 0.60827 0.94334 1.0000
N7 N 8 0.83591 0.43060 0.06487 1.0000
N8 N 8 0.00161 0.46991 0.07979 1.0000
N9 N 8 0.65556 0.39351 0.75402 1.0000
N10 N 8 0.49188 0.39345 0.72672 1.0000
N11 N 8 0.75578 0.29202 0.04805 1.0000
N12 N 8 0.77636 0.29208 0.80641 1.0000
N13 N 8 0.76221 0.44251 0.97871 1.0000
N14 N 8 0.67537 0.36517 0.96770 1.0000
N15 N 8 0.69589 0.39028 0.94236 1.0000
N16 N 8 0.80588 0.43553 0.85492 1.0000
N17 N 8 0.66144 0.47291 0.82607 1.0000
N18 N 8 0.66207 0.49902 0.85151 1.0000
N19 N 8 0.55079 0.56088 0.94221 1.0000
N20 N 8 0.56940 0.64554 0.93018 1.0000
N21 N 8 0.67250 0.62116 0.92081 1.0000
N22 N 8 0.95769 0.43816 0.05836 1.0000
N23 N 8 0.90769 0.48185 0.09943 1.0000
N24 N 8 0.80460 0.45736 0.09016 1.0000
N25 N 8 0.54239 0.37082 0.75083 1.0000
N26 N 8 0.57305 0.42993 0.71514 1.0000
N27 N 8 0.67492 0.42995 0.73213 1.0000
N28 N 4 0.70132 0.25000 0.03536 1.0000
N29 N 8 0.84320 0.27616 0.06849 1.0000
N30 N 4 0.80325 0.25000 0.78952 1.0000
N31 N 8 0.73308 0.27618 0.83352 1.0000
Cd1 Cd 8 0.79547 0.50283 0.91589 1.0000
Cd2 Cd 8 0.70244 0.37723 0.03906 1.0000
Cd3 Cd 8 0.79560 0.37729 0.79103 1.0000
#End

data_30-mer_Cd
_audit_creation_method              ToposPro
_Chemical_Name_Systematic           VEJZIU
_cell_length_a                      28.32135
_cell_length_b                      28.32135
_cell_length_c                      22.46242
_cell_angle_alpha                   50.91915
_cell_angle_beta                    50.91915
_cell_angle_gamma                   90
_cell_volume                        8160.571
_cell_formula_units_Z               16
_symmetry_space_group_name_H-M      'P 1'
_symmetry_Int_Tables_number         1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
N1 N 1 0.13681 0.87667 0.46104 1.0000
N2 N 1 0.33771 0.59785 0.53896 1.0000
N3 N 1 0.59785 0.12333 0.53896 1.0000
N4 N 1 0.66229 0.13681 0.46104 1.0000
N5 N 1 0.59785 0.33771 0.53896 1.0000
N6 N 1 0.86319 0.33771 0.53896 1.0000
N7 N 1 0.87667 0.13681 0.46104 1.0000
N8 N 1 0.12333 0.86319 0.53896 1.0000
N9 N 1 0.13681 0.66229 0.46104 1.0000
N10 N 1 0.87667 0.40215 0.46104 1.0000
N11 N 1 0.40215 0.87667 0.46104 1.0000
N12 N 1 0.40215 0.66229 0.46104 1.0000
N13 N 1 0.66229 0.40215 0.46104 1.0000
N14 N 1 0.86319 0.12333 0.53896 1.0000
N15 N 1 0.12333 0.59785 0.53896 1.0000
N16 N 1 0.33771 0.86319 0.53896 1.0000
N17 N 1 0.07853 0.92147 0.50000 1.0000
N18 N 1 0.42147 0.57853 0.50000 1.0000
N19 N 1 0.57853 0.07853 0.50000 1.0000
N20 N 1 0.57853 0.42147 0.50000 1.0000
N21 N 1 0.92147 0.42147 0.50000 1.0000
N22 N 1 0.92147 0.07853 0.50000 1.0000
N23 N 1 0.07853 0.57853 0.50000 1.0000
N24 N 1 0.42147 0.92147 0.50000 1.0000
N25 N 1 0.03967 0.03967 0.29536 1.0000
N26 N 1 0.33503 0.33503 0.70464 1.0000
N27 N 1 0.33503 0.96033 0.70464 1.0000
N28 N 1 0.66497 0.03967 0.29536 1.0000
N29 N 1 0.96033 0.33503 0.70464 1.0000
N30 N 1 0.96033 0.96033 0.70464 1.0000
N31 N 1 0.03967 0.66497 0.29536 1.0000
N32 N 1 0.66497 0.66497 0.29536 1.0000
N33 N 1 0.94492 0.91265 0.49232 1.0000
N34 N 1 0.40497 0.43723 0.50768 1.0000
N35 N 1 0.43723 0.08735 0.50768 1.0000
N36 N 1 0.59503 0.94492 0.49232 1.0000
N37 N 1 0.43723 0.40497 0.50768 1.0000
N38 N 1 0.05508 0.40497 0.50768 1.0000
N39 N 1 0.91265 0.94492 0.49232 1.0000
N40 N 1 0.08735 0.05508 0.50768 1.0000
N41 N 1 0.94492 0.59503 0.49232 1.0000
N42 N 1 0.91265 0.56277 0.49232 1.0000
N43 N 1 0.56277 0.91265 0.49232 1.0000
N44 N 1 0.56277 0.59503 0.49232 1.0000
N45 N 1 0.59503 0.56277 0.49232 1.0000
N46 N 1 0.05508 0.08735 0.50768 1.0000
N47 N 1 0.08735 0.43723 0.50768 1.0000
N48 N 1 0.40497 0.05508 0.50768 1.0000
N49 N 1 0.02850 0.85000 0.34558 1.0000
N50 N 1 0.19558 0.37408 0.65442 1.0000
N51 N 1 0.37408 0.15000 0.65442 1.0000
N52 N 1 0.80442 0.02850 0.34558 1.0000
N53 N 1 0.37408 0.19558 0.65442 1.0000
N54 N 1 0.97150 0.19558 0.65442 1.0000
N55 N 1 0.85000 0.02850 0.34558 1.0000
N56 N 1 0.15000 0.97150 0.65442 1.0000
N57 N 1 0.02850 0.80442 0.34558 1.0000
N58 N 1 0.85000 0.62592 0.34558 1.0000
N59 N 1 0.62592 0.85000 0.34558 1.0000
N60 N 1 0.62592 0.80442 0.34558 1.0000
N61 N 1 0.80442 0.62592 0.34558 1.0000
N62 N 1 0.97150 0.15000 0.65442 1.0000
N63 N 1 0.15000 0.37408 0.65442 1.0000
N64 N 1 0.19558 0.97150 0.65442 1.0000
N65 N 1 0.11688 0.84360 0.31280 1.0000
N66 N 1 0.15640 0.42968 0.68720 1.0000
N67 N 1 0.42968 0.15640 0.68720 1.0000
N68 N 1 0.84360 0.11688 0.31280 1.0000
N69 N 1 0.88312 0.15640 0.68720 1.0000
N70 N 1 0.15640 0.88312 0.68720 1.0000
N71 N 1 0.84360 0.57032 0.31280 1.0000
N72 N 1 0.57032 0.84360 0.31280 1.0000
N73 N 1 0.26771 0.10574 0.00000 1.0000
N74 N 1 0.10574 0.26771 0.00000 1.0000
N75 N 1 0.26771 0.89426 0.00000 1.0000
N76 N 1 0.89426 0.26771 0.00000 1.0000
N77 N 1 0.73229 0.10574 0.00000 1.0000
N78 N 1 0.89426 0.73229 0.00000 1.0000
N79 N 1 0.10574 0.73229 0.00000 1.0000
N80 N 1 0.73229 0.89426 0.00000 1.0000
N81 N 1 0.10908 0.91249 0.43751 1.0000
N82 N 1 0.34999 0.54659 0.56249 1.0000
N83 N 1 0.54659 0.08751 0.56249 1.0000
N84 N 1 0.65001 0.10908 0.43751 1.0000
N85 N 1 0.54659 0.34999 0.56249 1.0000
N86 N 1 0.89092 0.34999 0.56249 1.0000
N87 N 1 0.91249 0.10908 0.43751 1.0000
N88 N 1 0.08751 0.89092 0.56249 1.0000
N89 N 1 0.10908 0.65001 0.43751 1.0000
N90 N 1 0.91249 0.45341 0.43751 1.0000
N91 N 1 0.45341 0.91249 0.43751 1.0000
N92 N 1 0.45341 0.65001 0.43751 1.0000
N93 N 1 0.65001 0.45341 0.43751 1.0000
N94 N 1 0.89092 0.08751 0.56249 1.0000
N95 N 1 0.08751 0.54659 0.56249 1.0000
N96 N 1 0.34999 0.89092 0.56249 1.0000
N97 N 1 0.02298 0.97117 0.37100 1.0000
N98 N 1 0.34218 0.39399 0.62900 1.0000
N99 N 1 0.39399 0.02883 0.62900 1.0000
N100 N 1 0.65782 0.02298 0.37100 1.0000
N101 N 1 0.39399 0.34218 0.62900 1.0000
N102 N 1 0.97702 0.34218 0.62900 1.0000
N103 N 1 0.97117 0.02298 0.37100 1.0000
N104 N 1 0.02883 0.97702 0.62900 1.0000
N105 N 1 0.02298 0.65782 0.37100 1.0000
N106 N 1 0.97117 0.60601 0.37100 1.0000
N107 N 1 0.60601 0.97117 0.37100 1.0000
N108 N 1 0.60601 0.65782 0.37100 1.0000
N109 N 1 0.65782 0.60601 0.37100 1.0000
N110 N 1 0.97702 0.02883 0.62900 1.0000
N111 N 1 0.02883 0.39399 0.62900 1.0000
N112 N 1 0.34218 0.97702 0.62900 1.0000
N113 N 1 0.08293 0.87388 0.32545 1.0000
N114 N 1 0.19934 0.40839 0.67455 1.0000
N115 N 1 0.40839 0.12612 0.67455 1.0000
N116 N 1 0.80066 0.08293 0.32545 1.0000
N117 N 1 0.40839 0.19934 0.67455 1.0000
N118 N 1 0.91707 0.19934 0.67455 1.0000
N119 N 1 0.87388 0.08293 0.32545 1.0000
N120 N 1 0.12612 0.91707 0.67455 1.0000
N121 N 1 0.08293 0.80066 0.32545 1.0000
N122 N 1 0.87388 0.59161 0.32545 1.0000
N123 N 1 0.59161 0.87388 0.32545 1.0000
N124 N 1 0.59161 0.80066 0.32545 1.0000
N125 N 1 0.80066 0.59161 0.32545 1.0000
N126 N 1 0.91707 0.12612 0.67455 1.0000
N127 N 1 0.12612 0.40839 0.67455 1.0000
N128 N 1 0.19934 0.91707 0.67455 1.0000
N129 N 1 0.23496 0.07594 0.10201 1.0000
N130 N 1 0.17795 0.33697 0.89799 1.0000
N131 N 1 0.33697 0.92406 0.89799 1.0000
N132 N 1 0.82205 0.23496 0.10201 1.0000
N133 N 1 0.33697 0.17795 0.89799 1.0000
N134 N 1 0.76504 0.17795 0.89799 1.0000
N135 N 1 0.07594 0.23496 0.10201 1.0000
N136 N 1 0.92406 0.76504 0.89799 1.0000
N137 N 1 0.23496 0.82205 0.10201 1.0000
N138 N 1 0.07594 0.66303 0.10201 1.0000
N139 N 1 0.66303 0.07594 0.10201 1.0000
N140 N 1 0.66303 0.82205 0.10201 1.0000
N141 N 1 0.82205 0.66303 0.10201 1.0000
N142 N 1 0.76504 0.92406 0.89799 1.0000
N143 N 1 0.92406 0.33697 0.89799 1.0000
N144 N 1 0.17795 0.76504 0.89799 1.0000
N145 N 1 0.28350 0.12925 0.06350 1.0000
N146 N 1 0.19275 0.34700 0.93650 1.0000
N147 N 1 0.34700 0.87075 0.93650 1.0000
N148 N 1 0.80725 0.28350 0.06350 1.0000
N149 N 1 0.34700 0.19275 0.93650 1.0000
N150 N 1 0.71650 0.19275 0.93650 1.0000
N151 N 1 0.12925 0.28350 0.06350 1.0000
N152 N 1 0.87075 0.71650 0.93650 1.0000
N153 N 1 0.28350 0.80725 0.06350 1.0000
N154 N 1 0.12925 0.65300 0.06350 1.0000
N155 N 1 0.65300 0.12925 0.06350 1.0000
N156 N 1 0.65300 0.80725 0.06350 1.0000
N157 N 1 0.80725 0.65300 0.06350 1.0000
N158 N 1 0.71650 0.87075 0.93650 1.0000
N159 N 1 0.87075 0.34700 0.93650 1.0000
N160 N 1 0.19275 0.71650 0.93650 1.0000
Cd1 Cd 1 0.11345 0.95628 0.30942 1.0000
Cd2 Cd 1 0.26570 0.42287 0.69058 1.0000
Cd3 Cd 1 0.42287 0.04372 0.69058 1.0000
Cd4 Cd 1 0.73430 0.11345 0.30942 1.0000
Cd5 Cd 1 0.42287 0.26570 0.69058 1.0000
Cd6 Cd 1 0.88655 0.26570 0.69058 1.0000
Cd7 Cd 1 0.95628 0.11345 0.30942 1.0000
Cd8 Cd 1 0.04372 0.88655 0.69058 1.0000
Cd9 Cd 1 0.11345 0.73430 0.30942 1.0000
Cd10 Cd 1 0.95628 0.57713 0.30942 1.0000
Cd11 Cd 1 0.57713 0.95628 0.30942 1.0000
Cd12 Cd 1 0.57713 0.73430 0.30942 1.0000
Cd13 Cd 1 0.73430 0.57713 0.30942 1.0000
Cd14 Cd 1 0.88655 0.04372 0.69058 1.0000
Cd15 Cd 1 0.04372 0.42287 0.69058 1.0000
Cd16 Cd 1 0.26570 0.88655 0.69058 1.0000
#End

data_31-dft_Cd
_audit_creation_method              ToposPro
_Chemical_Name_Systematic           VEJYOZ
_cell_length_a                      20.05629
_cell_length_b                      20.05629
_cell_length_c                      17.2208
_cell_angle_alpha                   90
_cell_angle_beta                    90
_cell_angle_gamma                   90
_cell_volume                        6927.151
_cell_formula_units_Z               16
_symmetry_space_group_name_H-M      'P 42/m n m'
_symmetry_Int_Tables_number         136
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z
3 1/2+x,1/2-y,1/2-z
4 1/2-x,1/2+y,1/2-z
5 -y,-x,-z
6 y,x,-z
7 1/2+y,1/2-x,1/2+z
8 1/2-y,1/2+x,1/2+z
9 -x,-y,-z
10 x,y,-z
11 1/2-x,1/2+y,1/2+z
12 1/2+x,1/2-y,1/2+z
13 y,x,z
14 -y,-x,z
15 1/2-y,1/2+x,1/2-z
16 1/2+y,1/2-x,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
N1 N 8 0.70974 0.29026 0.17247 1.0000
N2 N 16 0.64255 0.31193 0.26744 1.0000
N3 N 16 0.63736 0.03403 0.24780 1.0000
N4 N 16 0.69854 0.10683 0.30698 1.0000
N5 N 16 0.67824 0.11160 0.03751 1.0000
N6 N 8 0.59783 0.17588 0.00000 1.0000
N7 N 16 0.71476 0.04888 0.33366 1.0000
N8 N 16 0.65611 0.27081 0.20891 1.0000
N9 N 16 0.65093 0.09738 0.25424 1.0000
N10 N 16 0.62864 0.15122 0.06027 1.0000
N11 N 16 0.67696 0.00426 0.29705 1.0000
Cd1 Cd 16 0.60410 0.17677 0.18249 1.0000
#End

data_32-mer2_Cd
_audit_creation_method              ToposPro
_Chemical_Name_Systematic           GUPCAW
_cell_length_a                      28.53581
_cell_length_b                      28.53581
_cell_length_c                      22.53795
_cell_angle_alpha                   50.72365
_cell_angle_beta                    50.72365
_cell_angle_gamma                   90
_cell_volume                        8175.957
_cell_formula_units_Z               16
_symmetry_space_group_name_H-M      'P 1'
_symmetry_Int_Tables_number         1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
N1 N 1 0.09838 0.64477 0.44901 1.0000
N2 N 1 0.54738 0.09378 0.55099 1.0000
N3 N 1 0.90162 0.35523 0.55099 1.0000
N4 N 1 0.35523 0.54738 0.55099 1.0000
N5 N 1 0.09378 0.90162 0.55099 1.0000
N6 N 1 0.64477 0.45262 0.44901 1.0000
N7 N 1 0.90622 0.09838 0.44901 1.0000
N8 N 1 0.45262 0.90622 0.44901 1.0000
N9 N 1 0.08053 0.54318 0.56887 1.0000
N10 N 1 0.64940 0.11205 0.43113 1.0000
N11 N 1 0.91947 0.45682 0.43113 1.0000
N12 N 1 0.45682 0.64940 0.43113 1.0000
N13 N 1 0.11205 0.91947 0.43113 1.0000
N14 N 1 0.54318 0.35060 0.56887 1.0000
N15 N 1 0.88795 0.08053 0.56887 1.0000
N16 N 1 0.35060 0.88795 0.56887 1.0000
N17 N 1 0.92590 0.33602 0.89665 1.0000
N18 N 1 0.82256 0.23267 0.10335 1.0000
N19 N 1 0.07410 0.66398 0.10335 1.0000
N20 N 1 0.66398 0.82256 0.10335 1.0000
N21 N 1 0.23267 0.07410 0.10335 1.0000
N22 N 1 0.33602 0.17744 0.89665 1.0000
N23 N 1 0.76733 0.92590 0.89665 1.0000
N24 N 1 0.17744 0.76733 0.89665 1.0000
N25 N 1 0.12741 0.40939 0.67214 1.0000
N26 N 1 0.79955 0.08152 0.32786 1.0000
N27 N 1 0.87259 0.59061 0.32786 1.0000
N28 N 1 0.59061 0.79955 0.32786 1.0000
N29 N 1 0.08152 0.87259 0.32786 1.0000
N30 N 1 0.40939 0.20045 0.67214 1.0000
N31 N 1 0.91848 0.12741 0.67214 1.0000
N32 N 1 0.20045 0.91848 0.67214 1.0000
N33 N 1 0.19864 0.40721 0.67500 1.0000
N34 N 1 0.87364 0.08221 0.32500 1.0000
N35 N 1 0.80136 0.59279 0.32500 1.0000
N36 N 1 0.59279 0.87364 0.32500 1.0000
N37 N 1 0.08221 0.80136 0.32500 1.0000
N38 N 1 0.40721 0.12636 0.67500 1.0000
N39 N 1 0.91779 0.19864 0.67500 1.0000
N40 N 1 0.12636 0.91779 0.67500 1.0000
N41 N 1 0.23423 0.82281 0.10339 1.0000
N42 N 1 0.33762 0.92620 0.89661 1.0000
N43 N 1 0.76577 0.17719 0.89661 1.0000
N44 N 1 0.17719 0.33762 0.89661 1.0000
N45 N 1 0.92620 0.76577 0.89661 1.0000
N46 N 1 0.82281 0.66238 0.10339 1.0000
N47 N 1 0.07380 0.23423 0.10339 1.0000
N48 N 1 0.66238 0.07380 0.10339 1.0000
N49 N 1 0.98107 0.33913 0.62894 1.0000
N50 N 1 0.61001 0.96807 0.37106 1.0000
N51 N 1 0.01893 0.66087 0.37106 1.0000
N52 N 1 0.66087 0.61001 0.37106 1.0000
N53 N 1 0.96807 0.01893 0.37106 1.0000
N54 N 1 0.33913 0.38999 0.62894 1.0000
N55 N 1 0.03193 0.98107 0.62894 1.0000
N56 N 1 0.38999 0.03193 0.62894 1.0000
N57 N 1 0.03328 0.39204 0.62666 1.0000
N58 N 1 0.65994 0.01870 0.37334 1.0000
N59 N 1 0.96672 0.60796 0.37334 1.0000
N60 N 1 0.60796 0.65994 0.37334 1.0000
N61 N 1 0.01870 0.96672 0.37334 1.0000
N62 N 1 0.39204 0.34006 0.62666 1.0000
N63 N 1 0.98130 0.03328 0.62666 1.0000
N64 N 1 0.34006 0.98130 0.62666 1.0000
N65 N 1 0.08217 0.58046 0.49190 1.0000
N66 N 1 0.57407 0.07236 0.50810 1.0000
N67 N 1 0.91783 0.41954 0.50810 1.0000
N68 N 1 0.41954 0.57407 0.50810 1.0000
N69 N 1 0.07236 0.91783 0.50810 1.0000
N70 N 1 0.58046 0.42593 0.49190 1.0000
N71 N 1 0.92764 0.08217 0.49190 1.0000
N72 N 1 0.42593 0.92764 0.49190 1.0000
N73 N 1 0.89346 0.26430 0.00000 1.0000
N74 N 1 0.10654 0.73570 0.00000 1.0000
N75 N 1 0.73570 0.89346 0.00000 1.0000
N76 N 1 0.26430 0.10654 0.00000 1.0000
N77 N 1 0.87555 0.34868 0.93564 1.0000
N78 N 1 0.81119 0.28432 0.06436 1.0000
N79 N 1 0.12445 0.65132 0.06436 1.0000
N80 N 1 0.65132 0.81119 0.06436 1.0000
N81 N 1 0.28432 0.12445 0.06436 1.0000
N82 N 1 0.34868 0.18881 0.93564 1.0000
N83 N 1 0.71568 0.87555 0.93564 1.0000
N84 N 1 0.18881 0.71568 0.93564 1.0000
N85 N 1 0.16003 0.43274 0.68007 1.0000
N86 N 1 0.84010 0.11282 0.31993 1.0000
N87 N 1 0.83997 0.56726 0.31993 1.0000
N88 N 1 0.56726 0.84010 0.31993 1.0000
N89 N 1 0.11282 0.83997 0.31993 1.0000
N90 N 1 0.43274 0.15990 0.68007 1.0000
N91 N 1 0.88718 0.16003 0.68007 1.0000
N92 N 1 0.15990 0.88718 0.68007 1.0000
N93 N 1 0.26310 0.89030 0.00000 1.0000
N94 N 1 0.73690 0.10970 0.00000 1.0000
N95 N 1 0.10970 0.26310 0.00000 1.0000
N96 N 1 0.89030 0.73690 0.00000 1.0000
N97 N 1 0.29043 0.81699 0.06437 1.0000
N98 N 1 0.35479 0.88135 0.93563 1.0000
N99 N 1 0.70957 0.18301 0.93563 1.0000
N100 N 1 0.18301 0.35479 0.93563 1.0000
N101 N 1 0.88135 0.70957 0.93563 1.0000
N102 N 1 0.81699 0.64521 0.06437 1.0000
N103 N 1 0.11865 0.29043 0.06437 1.0000
N104 N 1 0.64521 0.11865 0.06437 1.0000
N105 N 1 0.96327 0.33773 0.69984 1.0000
N106 N 1 0.66311 0.03757 0.30016 1.0000
N107 N 1 0.03673 0.66227 0.30016 1.0000
N108 N 1 0.66227 0.66311 0.30016 1.0000
N109 N 1 0.03757 0.03673 0.30016 1.0000
N110 N 1 0.33773 0.33689 0.69984 1.0000
N111 N 1 0.96243 0.96327 0.69984 1.0000
N112 N 1 0.33689 0.96243 0.69984 1.0000
N113 N 1 0.06140 0.39390 0.51280 1.0000
N114 N 1 0.57420 0.90670 0.48720 1.0000
N115 N 1 0.93860 0.60610 0.48720 1.0000
N116 N 1 0.60610 0.57420 0.48720 1.0000
N117 N 1 0.90670 0.93860 0.48720 1.0000
N118 N 1 0.39390 0.42580 0.51280 1.0000
N119 N 1 0.09330 0.06140 0.51280 1.0000
N120 N 1 0.42580 0.09330 0.51280 1.0000
N121 N 1 0.09390 0.42683 0.51140 1.0000
N122 N 1 0.60530 0.93823 0.48860 1.0000
N123 N 1 0.90610 0.57317 0.48860 1.0000
N124 N 1 0.57317 0.60530 0.48860 1.0000
N125 N 1 0.93823 0.90610 0.48860 1.0000
N126 N 1 0.42683 0.39470 0.51140 1.0000
N127 N 1 0.06177 0.09390 0.51140 1.0000
N128 N 1 0.39470 0.06177 0.51140 1.0000
N129 N 1 0.85448 0.63046 0.33744 1.0000
N130 N 1 0.19192 0.96789 0.66256 1.0000
N131 N 1 0.14552 0.36954 0.66256 1.0000
N132 N 1 0.36954 0.19192 0.66256 1.0000
N133 N 1 0.96789 0.14552 0.66256 1.0000
N134 N 1 0.63046 0.80808 0.33744 1.0000
N135 N 1 0.03211 0.85448 0.33744 1.0000
N136 N 1 0.80808 0.03211 0.33744 1.0000
N137 N 1 0.81015 0.63180 0.33568 1.0000
N138 N 1 0.14583 0.96748 0.66432 1.0000
N139 N 1 0.18985 0.36820 0.66432 1.0000
N140 N 1 0.36820 0.14583 0.66432 1.0000
N141 N 1 0.96748 0.18985 0.66432 1.0000
N142 N 1 0.63180 0.85417 0.33568 1.0000
N143 N 1 0.03252 0.81015 0.33568 1.0000
N144 N 1 0.85417 0.03252 0.33568 1.0000
N145 N 1 0.89341 0.35275 0.50087 1.0000
N146 N 1 0.39428 0.85362 0.49913 1.0000
N147 N 1 0.10659 0.64725 0.49913 1.0000
N148 N 1 0.64725 0.39428 0.49913 1.0000
N149 N 1 0.85362 0.10659 0.49913 1.0000
N150 N 1 0.35275 0.60572 0.50087 1.0000
N151 N 1 0.14638 0.89341 0.50087 1.0000
N152 N 1 0.60572 0.14638 0.50087 1.0000
N153 N 1 0.90458 0.41604 0.42616 1.0000
N154 N 1 0.33074 0.84221 0.57384 1.0000
N155 N 1 0.09542 0.58396 0.57384 1.0000
N156 N 1 0.58396 0.33074 0.57384 1.0000
N157 N 1 0.84221 0.09542 0.57384 1.0000
N158 N 1 0.41604 0.66926 0.42616 1.0000
N159 N 1 0.15779 0.90458 0.42616 1.0000
N160 N 1 0.66926 0.15779 0.42616 1.0000
Cd1 Cd 1 0.04651 0.42395 0.68572 1.0000
Cd2 Cd 1 0.73223 0.10967 0.31428 1.0000
Cd3 Cd 1 0.95349 0.57605 0.31428 1.0000
Cd4 Cd 1 0.57605 0.73223 0.31428 1.0000
Cd5 Cd 1 0.10967 0.95349 0.31428 1.0000
Cd6 Cd 1 0.42395 0.26777 0.68572 1.0000
Cd7 Cd 1 0.89033 0.04651 0.68572 1.0000
Cd8 Cd 1 0.26777 0.89033 0.68572 1.0000
Cd9 Cd 1 0.10954 0.73332 0.31231 1.0000
Cd10 Cd 1 0.42184 0.04562 0.68769 1.0000
Cd11 Cd 1 0.89046 0.26668 0.68769 1.0000
Cd12 Cd 1 0.26668 0.42184 0.68769 1.0000
Cd13 Cd 1 0.04562 0.89046 0.68769 1.0000
Cd14 Cd 1 0.73332 0.57816 0.31231 1.0000
Cd15 Cd 1 0.95438 0.10954 0.31231 1.0000
Cd16 Cd 1 0.57816 0.95438 0.31231 1.0000
#End

data_33-sra_Cd
_audit_creation_method              ToposPro
_Chemical_Name_Systematic           BISPAU
_cell_length_a                      10.43327
_cell_length_b                      13.51776
_cell_length_c                      21.60229
_cell_angle_alpha                   90
_cell_angle_beta                    96.57137
_cell_angle_gamma                   90
_cell_volume                        3026.651
_cell_formula_units_Z               8
_symmetry_space_group_name_H-M      'P 21/c'
_symmetry_Int_Tables_number         14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
N1 N 4 0.51094 0.48721 0.34414 1.0000
N2 N 4 0.56430 0.56223 0.37527 1.0000
N3 N 4 0.68134 0.56725 0.35965 1.0000
N4 N 4 0.70034 0.49591 0.31923 1.0000
N5 N 4 0.59432 0.44612 0.30953 1.0000
N6 N 4 0.18727 0.55590 0.38175 1.0000
N7 N 4 0.06437 0.56603 0.36356 1.0000
N8 N 4 0.02253 0.62902 0.40243 1.0000
N9 N 4 0.11882 0.65762 0.44442 1.0000
N10 N 4 0.22122 0.61191 0.43164 1.0000
N11 N 4 0.28909 0.33345 0.42414 1.0000
N12 N 4 0.23509 0.36595 0.47181 1.0000
N13 N 4 0.23911 0.29198 0.51079 1.0000
N14 N 4 0.29541 0.21423 0.48757 1.0000
N15 N 4 0.32645 0.24004 0.43359 1.0000
N16 N 4 0.22941 0.38787 0.25314 1.0000
N17 N 4 0.25403 0.30392 0.22707 1.0000
N18 N 4 0.18874 0.30662 0.17181 1.0000
N19 N 4 0.12408 0.39147 0.16374 1.0000
N20 N 4 0.14946 0.44208 0.21430 1.0000
Cd1 Cd 4 0.30999 0.43867 0.34659 1.0000
Cd2 Cd 4 0.82153 0.68330 0.39571 1.0000
#End

data_34-gis_Cd
_audit_creation_method              ToposPro
_Chemical_Name_Systematic           EQOCOC01
_cell_length_a                      19.28352
_cell_length_b                      19.28352
_cell_length_c                      17.36323
_cell_angle_alpha                   56.26878
_cell_angle_beta                    56.26878
_cell_angle_gamma                   90
_cell_volume                        3997.298
_cell_formula_units_Z               8
_symmetry_space_group_name_H-M      'P 1'
_symmetry_Int_Tables_number         1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
N1 N 1 0.34068 0.50000 0.00000 1.0000
N2 N 1 0.34068 0.00000 0.00000 1.0000
N3 N 1 0.00000 0.84068 0.50000 1.0000
N4 N 1 0.50000 0.15932 0.50000 1.0000
N5 N 1 0.65932 0.00000 0.00000 1.0000
N6 N 1 0.50000 0.84068 0.50000 1.0000
N7 N 1 0.00000 0.15932 0.50000 1.0000
N8 N 1 0.65932 0.50000 0.00000 1.0000
N9 N 1 0.22501 0.12610 0.24781 1.0000
N10 N 1 0.37390 0.97282 0.25219 1.0000
N11 N 1 0.62610 0.02718 0.74781 1.0000
N12 N 1 0.47282 0.87390 0.75219 1.0000
N13 N 1 0.52718 0.12610 0.24781 1.0000
N14 N 1 0.37390 0.27499 0.25219 1.0000
N15 N 1 0.77499 0.87390 0.75219 1.0000
N16 N 1 0.62610 0.72501 0.74781 1.0000
N17 N 1 0.14339 0.18210 0.20268 1.0000
N18 N 1 0.14339 0.11522 0.20268 1.0000
N19 N 1 0.31790 0.84607 0.29732 1.0000
N20 N 1 0.61522 0.15393 0.70268 1.0000
N21 N 1 0.34607 0.81790 0.79732 1.0000
N22 N 1 0.65393 0.11522 0.20268 1.0000
N23 N 1 0.38478 0.84607 0.29732 1.0000
N24 N 1 0.31790 0.35661 0.29732 1.0000
N25 N 1 0.38478 0.35661 0.29732 1.0000
N26 N 1 0.34607 0.88478 0.79732 1.0000
N27 N 1 0.85661 0.88478 0.79732 1.0000
N28 N 1 0.85661 0.81790 0.79732 1.0000
N29 N 1 0.68210 0.15393 0.70268 1.0000
N30 N 1 0.65393 0.18210 0.20268 1.0000
N31 N 1 0.61522 0.64339 0.70268 1.0000
N32 N 1 0.68210 0.64339 0.70268 1.0000
N33 N 1 0.25829 0.43083 0.08252 1.0000
N34 N 1 0.25829 0.98665 0.08252 1.0000
N35 N 1 0.06917 0.84081 0.41748 1.0000
N36 N 1 0.48665 0.15919 0.58252 1.0000
N37 N 1 0.34081 0.56917 0.91748 1.0000
N38 N 1 0.65919 0.98665 0.08252 1.0000
N39 N 1 0.51335 0.84081 0.41748 1.0000
N40 N 1 0.06917 0.24171 0.41748 1.0000
N41 N 1 0.51335 0.24171 0.41748 1.0000
N42 N 1 0.34081 0.01335 0.91748 1.0000
N43 N 1 0.74171 0.01335 0.91748 1.0000
N44 N 1 0.74171 0.56917 0.91748 1.0000
N45 N 1 0.93083 0.15919 0.58252 1.0000
N46 N 1 0.65919 0.43083 0.08252 1.0000
N47 N 1 0.48665 0.75829 0.58252 1.0000
N48 N 1 0.93083 0.75829 0.58252 1.0000
N49 N 1 0.19373 0.18858 0.23041 1.0000
N50 N 1 0.19373 0.08101 0.23041 1.0000
N51 N 1 0.31142 0.92413 0.26959 1.0000
N52 N 1 0.58101 0.07587 0.73041 1.0000
N53 N 1 0.42413 0.81142 0.76959 1.0000
N54 N 1 0.57587 0.08101 0.23041 1.0000
N55 N 1 0.41899 0.92413 0.26959 1.0000
N56 N 1 0.31142 0.30627 0.26959 1.0000
N57 N 1 0.41899 0.30627 0.26959 1.0000
N58 N 1 0.42413 0.91899 0.76959 1.0000
N59 N 1 0.80627 0.91899 0.76959 1.0000
N60 N 1 0.80627 0.81142 0.76959 1.0000
N61 N 1 0.68858 0.07587 0.73041 1.0000
N62 N 1 0.57587 0.18858 0.23041 1.0000
N63 N 1 0.58101 0.69373 0.73041 1.0000
N64 N 1 0.68858 0.69373 0.73041 1.0000
N65 N 1 0.25926 0.54304 0.94866 1.0000
N66 N 1 0.25926 0.00831 0.94866 1.0000
N67 N 1 0.95696 0.70792 0.55134 1.0000
N68 N 1 0.50831 0.29208 0.44866 1.0000
N69 N 1 0.20792 0.45696 0.05134 1.0000
N70 N 1 0.79208 0.00831 0.94866 1.0000
N71 N 1 0.49169 0.70792 0.55134 1.0000
N72 N 1 0.95696 0.24074 0.55134 1.0000
N73 N 1 0.49169 0.24074 0.55134 1.0000
N74 N 1 0.20792 0.99169 0.05134 1.0000
N75 N 1 0.74074 0.99169 0.05134 1.0000
N76 N 1 0.74074 0.45696 0.05134 1.0000
N77 N 1 0.04304 0.29208 0.44866 1.0000
N78 N 1 0.79208 0.54304 0.94866 1.0000
N79 N 1 0.50831 0.75926 0.44866 1.0000
N80 N 1 0.04304 0.75926 0.44866 1.0000
Cd1 Cd 1 0.20978 0.29022 0.25000 1.0000
Cd2 Cd 1 0.20978 0.95978 0.25000 1.0000
Cd3 Cd 1 0.45978 0.04022 0.75000 1.0000
Cd4 Cd 1 0.45978 0.70978 0.75000 1.0000
Cd5 Cd 1 0.54022 0.95978 0.25000 1.0000
Cd6 Cd 1 0.54022 0.29022 0.25000 1.0000
Cd7 Cd 1 0.79022 0.04022 0.75000 1.0000
Cd8 Cd 1 0.79022 0.70978 0.75000 1.0000
#End

data_35-cha_Cd
_audit_creation_method              ToposPro
_Chemical_Name_Systematic           TOHDEB
_cell_length_a                      18.39027
_cell_length_b                      18.39027
_cell_length_c                      18.39027
_cell_angle_alpha                   104.7132
_cell_angle_beta                    104.7132
_cell_angle_gamma                   104.7132
_cell_volume                        5470.853
_cell_formula_units_Z               12
_symmetry_space_group_name_H-M      'R -3 r'
_symmetry_Int_Tables_number         148
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 z,x,y
3 y,z,x
4 -x,-y,-z
5 -z,-x,-y
6 -y,-z,-x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
N1 N 6 0.10225 0.39754 0.03078 1.0000
N2 N 6 0.95363 0.15123 0.75715 1.0000
N3 N 6 0.03084 0.39746 0.10189 1.0000
N4 N 6 0.31896 0.24735 0.96676 1.0000
N5 N 6 0.04804 0.24331 0.84891 1.0000
N6 N 6 0.24791 0.31875 0.96686 1.0000
N7 N 6 0.03605 0.35555 0.03576 1.0000
N8 N 6 0.25891 0.25859 0.92098 1.0000
N9 N 6 0.97161 0.12511 0.81828 1.0000
N10 N 6 0.00076 0.22447 0.77566 1.0000
N11 N 6 0.09324 0.46500 0.13754 1.0000
N12 N 6 0.13771 0.46506 0.09325 1.0000
N13 N 6 0.30059 0.34443 0.04055 1.0000
N14 N 6 0.34481 0.29999 0.04050 1.0000
N15 N 6 0.03038 0.18237 0.87534 1.0000
N16 N 6 0.54604 0.12147 0.84809 1.0000
N17 N 6 0.45038 0.14753 0.87444 1.0000
N18 N 6 0.50264 0.11299 0.89353 1.0000
N19 N 6 0.46122 0.17707 0.81751 1.0000
N20 N 6 0.52087 0.16091 0.80115 1.0000
Cd1 Cd 6 0.35643 0.14318 0.92917 1.0000
Cd2 Cd 6 0.14422 0.35705 0.92936 1.0000
#End

data_36-crb3_Cd
_audit_creation_method              ToposPro
_Chemical_Name_Systematic           VEJYIT
_cell_length_a                      10.10026
_cell_length_b                      25.82835
_cell_length_c                      24.94365
_cell_angle_alpha                   90
_cell_angle_beta                    90
_cell_angle_gamma                   90
_cell_volume                        6507.125
_cell_formula_units_Z               16
_symmetry_space_group_name_H-M      'P b c a'
_symmetry_Int_Tables_number         61
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 1/2+x,1/2-y,-z
4 -x,1/2+y,1/2-z
5 -x,-y,-z
6 1/2+x,y,1/2-z
7 1/2-x,1/2+y,z
8 x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
N1 N 8 0.12848 0.23773 0.48096 1.0000
N2 N 8 0.29261 0.28592 0.47826 1.0000
N3 N 8 0.99675 0.08498 0.41754 1.0000
N4 N 8 0.74530 0.01098 0.25078 1.0000
N5 N 8 0.10619 0.27261 0.44259 1.0000
N6 N 8 0.86733 0.99480 0.25446 1.0000
N7 N 8 0.90039 0.96776 0.21106 1.0000
N8 N 8 0.24370 0.24579 0.50315 1.0000
N9 N 8 0.70318 0.99388 0.20457 1.0000
N10 N 8 0.79825 0.96719 0.17997 1.0000
N11 N 8 0.99376 0.08140 0.58093 1.0000
N12 N 8 0.20827 0.30261 0.44096 1.0000
N13 N 8 0.95362 0.13165 0.42735 1.0000
N14 N 8 0.89093 0.15051 0.38461 1.0000
N15 N 8 0.13146 0.10417 0.64310 1.0000
N16 N 8 0.96016 0.07506 0.36837 1.0000
N17 N 8 0.89494 0.11529 0.34790 1.0000
N18 N 8 0.12857 0.14107 0.60827 1.0000
N19 N 8 0.04381 0.12687 0.57006 1.0000
N20 N 8 0.04842 0.06754 0.62605 1.0000
Cd1 Cd 8 0.98403 0.17656 0.50242 1.0000
Cd2 Cd 8 0.99762 0.00197 0.32530 1.0000
#End

data_37-ana_Cd
_audit_creation_method              ToposPro
_Chemical_Name_Systematic           EHETER02
_cell_length_a                      23.86465
_cell_length_b                      23.86465
_cell_length_c                      23.86465
_cell_angle_alpha                   109.4712
_cell_angle_beta                    109.4712
_cell_angle_gamma                   109.4712
_cell_volume                        10462.69
_cell_formula_units_Z               24
_symmetry_space_group_name_H-M      'P 1'
_symmetry_Int_Tables_number         1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
N1 N 1 0.80883 0.07272 0.00300 1.0000
N2 N 1 0.69417 0.26389 0.69117 1.0000
N3 N 1 0.56972 0.80583 0.49700 1.0000
N4 N 1 0.26389 0.69117 0.69417 1.0000
N5 N 1 0.73611 0.92728 0.43028 1.0000
N6 N 1 0.57272 0.30883 0.50300 1.0000
N7 N 1 0.80883 0.23611 0.80583 1.0000
N8 N 1 0.76389 0.06972 0.57272 1.0000
N9 N 1 0.49700 0.42728 0.69117 1.0000
N10 N 1 0.56972 0.26389 0.07272 1.0000
N11 N 1 0.42728 0.23611 0.93028 1.0000
N12 N 1 0.57272 0.76389 0.06972 1.0000
N13 N 1 0.06972 0.57272 0.76389 1.0000
N14 N 1 0.99700 0.19117 0.92728 1.0000
N15 N 1 0.93028 0.00300 0.69417 1.0000
N16 N 1 0.19117 0.92728 0.99700 1.0000
N17 N 1 0.26389 0.07272 0.56972 1.0000
N18 N 1 0.00300 0.80883 0.07272 1.0000
N19 N 1 0.19117 0.76389 0.19417 1.0000
N20 N 1 0.07272 0.56972 0.26389 1.0000
N21 N 1 0.50300 0.57272 0.30883 1.0000
N22 N 1 0.49700 0.56972 0.80583 1.0000
N23 N 1 0.69417 0.93028 0.00300 1.0000
N24 N 1 0.99700 0.30583 0.06972 1.0000
N25 N 1 0.30583 0.73611 0.30883 1.0000
N26 N 1 0.19417 0.50300 0.43028 1.0000
N27 N 1 0.23611 0.93028 0.42728 1.0000
N28 N 1 0.73611 0.30883 0.30583 1.0000
N29 N 1 0.69117 0.49700 0.42728 1.0000
N30 N 1 0.30883 0.30583 0.73611 1.0000
N31 N 1 0.80583 0.49700 0.56972 1.0000
N32 N 1 0.80583 0.80883 0.23611 1.0000
N33 N 1 0.30583 0.06972 0.99700 1.0000
N34 N 1 0.43028 0.19417 0.50300 1.0000
N35 N 1 0.92728 0.99700 0.19117 1.0000
N36 N 1 0.76389 0.19417 0.19117 1.0000
N37 N 1 0.06972 0.99700 0.30583 1.0000
N38 N 1 0.00300 0.69417 0.93028 1.0000
N39 N 1 0.19417 0.19117 0.76389 1.0000
N40 N 1 0.42728 0.69117 0.49700 1.0000
N41 N 1 0.43028 0.73611 0.92728 1.0000
N42 N 1 0.07272 0.00300 0.80883 1.0000
N43 N 1 0.92728 0.43028 0.73611 1.0000
N44 N 1 0.69117 0.69417 0.26389 1.0000
N45 N 1 0.93028 0.42728 0.23611 1.0000
N46 N 1 0.23611 0.80583 0.80883 1.0000
N47 N 1 0.50300 0.43028 0.19417 1.0000
N48 N 1 0.30883 0.50300 0.57272 1.0000
N49 N 1 0.85871 0.13089 0.96887 1.0000
N50 N 1 0.61016 0.27218 0.64129 1.0000
N51 N 1 0.66202 0.88984 0.53113 1.0000
N52 N 1 0.27218 0.64129 0.61016 1.0000
N53 N 1 0.72782 0.86911 0.33798 1.0000
N54 N 1 0.63089 0.35871 0.46887 1.0000
N55 N 1 0.85871 0.22782 0.88984 1.0000
N56 N 1 0.77218 0.16202 0.63089 1.0000
N57 N 1 0.53113 0.36911 0.64129 1.0000
N58 N 1 0.66202 0.27218 0.13089 1.0000
N59 N 1 0.36911 0.22782 0.83798 1.0000
N60 N 1 0.63089 0.77218 0.16202 1.0000
N61 N 1 0.16202 0.63089 0.77218 1.0000
N62 N 1 0.03113 0.14129 0.86911 1.0000
N63 N 1 0.83798 0.96887 0.61016 1.0000
N64 N 1 0.14129 0.86911 0.03113 1.0000
N65 N 1 0.27218 0.13089 0.66202 1.0000
N66 N 1 0.96887 0.85871 0.13089 1.0000
N67 N 1 0.14129 0.77218 0.11016 1.0000
N68 N 1 0.13089 0.66202 0.27218 1.0000
N69 N 1 0.46887 0.63089 0.35871 1.0000
N70 N 1 0.53113 0.66202 0.88984 1.0000
N71 N 1 0.61016 0.83798 0.96887 1.0000
N72 N 1 0.03113 0.38984 0.16202 1.0000
N73 N 1 0.38984 0.72782 0.35871 1.0000
N74 N 1 0.11016 0.46887 0.33798 1.0000
N75 N 1 0.22782 0.83798 0.36911 1.0000
N76 N 1 0.72782 0.35871 0.38984 1.0000
N77 N 1 0.64129 0.53113 0.36911 1.0000
N78 N 1 0.35871 0.38984 0.72782 1.0000
N79 N 1 0.88984 0.53113 0.66202 1.0000
N80 N 1 0.88984 0.85871 0.22782 1.0000
N81 N 1 0.38984 0.16202 0.03113 1.0000
N82 N 1 0.33798 0.11016 0.46887 1.0000
N83 N 1 0.86911 0.03113 0.14129 1.0000
N84 N 1 0.77218 0.11016 0.14129 1.0000
N85 N 1 0.16202 0.03113 0.38984 1.0000
N86 N 1 0.96887 0.61016 0.83798 1.0000
N87 N 1 0.11016 0.14129 0.77218 1.0000
N88 N 1 0.36911 0.64129 0.53113 1.0000
N89 N 1 0.33798 0.72782 0.86911 1.0000
N90 N 1 0.13089 0.96887 0.85871 1.0000
N91 N 1 0.86911 0.33798 0.72782 1.0000
N92 N 1 0.64129 0.61016 0.27218 1.0000
N93 N 1 0.83798 0.36911 0.22782 1.0000
N94 N 1 0.22782 0.88984 0.85871 1.0000
N95 N 1 0.46887 0.33798 0.11016 1.0000
N96 N 1 0.35871 0.46887 0.63089 1.0000
N97 N 1 0.79736 0.08108 0.91509 1.0000
N98 N 1 0.61773 0.28373 0.70264 1.0000
N99 N 1 0.66599 0.88227 0.58491 1.0000
N100 N 1 0.28373 0.70264 0.61773 1.0000
N101 N 1 0.71627 0.91892 0.33401 1.0000
N102 N 1 0.58108 0.29736 0.41509 1.0000
N103 N 1 0.79736 0.21627 0.88227 1.0000
N104 N 1 0.78373 0.16599 0.58108 1.0000
N105 N 1 0.58491 0.41892 0.70264 1.0000
N106 N 1 0.66599 0.28373 0.08108 1.0000
N107 N 1 0.41892 0.21627 0.83401 1.0000
N108 N 1 0.58108 0.78373 0.16599 1.0000
N109 N 1 0.16599 0.58108 0.78373 1.0000
N110 N 1 0.08491 0.20264 0.91892 1.0000
N111 N 1 0.83401 0.91509 0.61773 1.0000
N112 N 1 0.20264 0.91892 0.08491 1.0000
N113 N 1 0.28373 0.08108 0.66599 1.0000
N114 N 1 0.91509 0.79736 0.08108 1.0000
N115 N 1 0.20264 0.78373 0.11773 1.0000
N116 N 1 0.08108 0.66599 0.28373 1.0000
N117 N 1 0.41509 0.58108 0.29736 1.0000
N118 N 1 0.58491 0.66599 0.88227 1.0000
N119 N 1 0.61773 0.83401 0.91509 1.0000
N120 N 1 0.08491 0.38227 0.16599 1.0000
N121 N 1 0.38227 0.71627 0.29736 1.0000
N122 N 1 0.11773 0.41509 0.33401 1.0000
N123 N 1 0.21627 0.83401 0.41892 1.0000
N124 N 1 0.71627 0.29736 0.38227 1.0000
N125 N 1 0.70264 0.58491 0.41892 1.0000
N126 N 1 0.29736 0.38227 0.71627 1.0000
N127 N 1 0.88227 0.58491 0.66599 1.0000
N128 N 1 0.88227 0.79736 0.21627 1.0000
N129 N 1 0.38227 0.16599 0.08491 1.0000
N130 N 1 0.33401 0.11773 0.41509 1.0000
N131 N 1 0.91892 0.08491 0.20264 1.0000
N132 N 1 0.78373 0.11773 0.20264 1.0000
N133 N 1 0.16599 0.08491 0.38227 1.0000
N134 N 1 0.91509 0.61773 0.83401 1.0000
N135 N 1 0.11773 0.20264 0.78373 1.0000
N136 N 1 0.41892 0.70264 0.58491 1.0000
N137 N 1 0.33401 0.71627 0.91892 1.0000
N138 N 1 0.08108 0.91509 0.79736 1.0000
N139 N 1 0.91892 0.33401 0.71627 1.0000
N140 N 1 0.70264 0.61773 0.28373 1.0000
N141 N 1 0.83401 0.41892 0.21627 1.0000
N142 N 1 0.21627 0.88227 0.79736 1.0000
N143 N 1 0.41509 0.33401 0.11773 1.0000
N144 N 1 0.29736 0.41509 0.58108 1.0000
N145 N 1 0.86612 0.12604 0.02348 1.0000
N146 N 1 0.65736 0.25992 0.63388 1.0000
N147 N 1 0.60256 0.84264 0.47652 1.0000
N148 N 1 0.25992 0.63388 0.65736 1.0000
N149 N 1 0.74008 0.87396 0.39744 1.0000
N150 N 1 0.62604 0.36612 0.52348 1.0000
N151 N 1 0.86612 0.24008 0.84264 1.0000
N152 N 1 0.75992 0.10256 0.62604 1.0000
N153 N 1 0.47652 0.37396 0.63388 1.0000
N154 N 1 0.60256 0.25992 0.12604 1.0000
N155 N 1 0.37396 0.24008 0.89744 1.0000
N156 N 1 0.62604 0.75992 0.10256 1.0000
N157 N 1 0.10256 0.62604 0.75992 1.0000
N158 N 1 0.97652 0.13388 0.87396 1.0000
N159 N 1 0.89744 0.02348 0.65736 1.0000
N160 N 1 0.13388 0.87396 0.97652 1.0000
N161 N 1 0.25992 0.12604 0.60256 1.0000
N162 N 1 0.02348 0.86612 0.12604 1.0000
N163 N 1 0.13388 0.75992 0.15736 1.0000
N164 N 1 0.12604 0.60256 0.25992 1.0000
N165 N 1 0.52348 0.62604 0.36612 1.0000
N166 N 1 0.47652 0.60256 0.84264 1.0000
N167 N 1 0.65736 0.89744 0.02348 1.0000
N168 N 1 0.97652 0.34264 0.10256 1.0000
N169 N 1 0.34264 0.74008 0.36612 1.0000
N170 N 1 0.15736 0.52348 0.39744 1.0000
N171 N 1 0.24008 0.89744 0.37396 1.0000
N172 N 1 0.74008 0.36612 0.34264 1.0000
N173 N 1 0.63388 0.47652 0.37396 1.0000
N174 N 1 0.36612 0.34264 0.74008 1.0000
N175 N 1 0.84264 0.47652 0.60256 1.0000
N176 N 1 0.84264 0.86612 0.24008 1.0000
N177 N 1 0.34264 0.10256 0.97652 1.0000
N178 N 1 0.39744 0.15736 0.52348 1.0000
N179 N 1 0.87396 0.97652 0.13388 1.0000
N180 N 1 0.75992 0.15736 0.13388 1.0000
N181 N 1 0.10256 0.97652 0.34264 1.0000
N182 N 1 0.02348 0.65736 0.89744 1.0000
N183 N 1 0.15736 0.13388 0.75992 1.0000
N184 N 1 0.37396 0.63388 0.47652 1.0000
N185 N 1 0.39744 0.74008 0.87396 1.0000
N186 N 1 0.12604 0.02348 0.86612 1.0000
N187 N 1 0.87396 0.39744 0.74008 1.0000
N188 N 1 0.63388 0.65736 0.25992 1.0000
N189 N 1 0.89744 0.37396 0.24008 1.0000
N190 N 1 0.24008 0.84264 0.86612 1.0000
N191 N 1 0.52348 0.39744 0.15736 1.0000
N192 N 1 0.36612 0.52348 0.62604 1.0000
N193 N 1 0.76630 0.04490 0.93630 1.0000
N194 N 1 0.67000 0.27859 0.73370 1.0000
N195 N 1 0.60860 0.83000 0.56370 1.0000
N196 N 1 0.27859 0.73370 0.67000 1.0000
N197 N 1 0.72141 0.95510 0.39140 1.0000
N198 N 1 0.54490 0.26630 0.43630 1.0000
N199 N 1 0.76630 0.22141 0.83000 1.0000
N200 N 1 0.77859 0.10860 0.54490 1.0000
N201 N 1 0.56370 0.45510 0.73370 1.0000
N202 N 1 0.60860 0.27859 0.04490 1.0000
N203 N 1 0.45510 0.22141 0.89140 1.0000
N204 N 1 0.54490 0.77859 0.10860 1.0000
N205 N 1 0.10860 0.54490 0.77859 1.0000
N206 N 1 0.06370 0.23370 0.95510 1.0000
N207 N 1 0.89140 0.93630 0.67000 1.0000
N208 N 1 0.23370 0.95510 0.06370 1.0000
N209 N 1 0.27859 0.04490 0.60860 1.0000
N210 N 1 0.93630 0.76630 0.04490 1.0000
N211 N 1 0.23370 0.77859 0.17000 1.0000
N212 N 1 0.04490 0.60860 0.27859 1.0000
N213 N 1 0.43630 0.54490 0.26630 1.0000
N214 N 1 0.56370 0.60860 0.83000 1.0000
N215 N 1 0.67000 0.89140 0.93630 1.0000
N216 N 1 0.06370 0.33000 0.10860 1.0000
N217 N 1 0.33000 0.72141 0.26630 1.0000
N218 N 1 0.17000 0.43630 0.39140 1.0000
N219 N 1 0.22141 0.89140 0.45510 1.0000
N220 N 1 0.72141 0.26630 0.33000 1.0000
N221 N 1 0.73370 0.56370 0.45510 1.0000
N222 N 1 0.26630 0.33000 0.72141 1.0000
N223 N 1 0.83000 0.56370 0.60860 1.0000
N224 N 1 0.83000 0.76630 0.22141 1.0000
N225 N 1 0.33000 0.10860 0.06370 1.0000
N226 N 1 0.39140 0.17000 0.43630 1.0000
N227 N 1 0.95510 0.06370 0.23370 1.0000
N228 N 1 0.77859 0.17000 0.23370 1.0000
N229 N 1 0.10860 0.06370 0.33000 1.0000
N230 N 1 0.93630 0.67000 0.89140 1.0000
N231 N 1 0.17000 0.23370 0.77859 1.0000
N232 N 1 0.45510 0.73370 0.56370 1.0000
N233 N 1 0.39140 0.72141 0.95510 1.0000
N234 N 1 0.04490 0.93630 0.76630 1.0000
N235 N 1 0.95510 0.39140 0.72141 1.0000
N236 N 1 0.73370 0.67000 0.27859 1.0000
N237 N 1 0.89140 0.45510 0.22141 1.0000
N238 N 1 0.22141 0.83000 0.76630 1.0000
N239 N 1 0.43630 0.39140 0.17000 1.0000
N240 N 1 0.26630 0.43630 0.54490 1.0000
Cd1 Cd 1 0.93081 0.21540 0.96540 1.0000
Cd2 Cd 1 0.53460 0.28460 0.56919 1.0000
Cd3 Cd 1 0.75000 0.96540 0.53460 1.0000
Cd4 Cd 1 0.28460 0.56919 0.53460 1.0000
Cd5 Cd 1 0.71540 0.78460 0.25000 1.0000
Cd6 Cd 1 0.71540 0.43081 0.46540 1.0000
Cd7 Cd 1 0.78460 0.25000 0.71540 1.0000
Cd8 Cd 1 0.75000 0.28460 0.21540 1.0000
Cd9 Cd 1 0.28460 0.21540 0.75000 1.0000
Cd10 Cd 1 0.25000 0.71540 0.78460 1.0000
Cd11 Cd 1 0.03460 0.06919 0.78460 1.0000
Cd12 Cd 1 0.06919 0.78460 0.03460 1.0000
Cd13 Cd 1 0.96540 0.93081 0.21540 1.0000
Cd14 Cd 1 0.21540 0.75000 0.28460 1.0000
Cd15 Cd 1 0.46540 0.71540 0.43081 1.0000
Cd16 Cd 1 0.53460 0.75000 0.96540 1.0000
Cd17 Cd 1 0.03460 0.46540 0.25000 1.0000
Cd18 Cd 1 0.56919 0.53460 0.28460 1.0000
Cd19 Cd 1 0.43081 0.46540 0.71540 1.0000
Cd20 Cd 1 0.96540 0.53460 0.75000 1.0000
Cd21 Cd 1 0.46540 0.25000 0.03460 1.0000
Cd22 Cd 1 0.25000 0.03460 0.46540 1.0000
Cd23 Cd 1 0.78460 0.03460 0.06919 1.0000
Cd24 Cd 1 0.21540 0.96540 0.93081 1.0000
#End

data_38-qtz_Cd
_audit_creation_method              ToposPro
_Chemical_Name_Systematic           CAGLIF
_cell_length_a                      9.427706
_cell_length_b                      9.427706
_cell_length_c                      12.63616
_cell_angle_alpha                   90
_cell_angle_beta                    90
_cell_angle_gamma                   120
_cell_volume                        972.6529
_cell_formula_units_Z               3
_symmetry_space_group_name_H-M      'P 64 2 2'
_symmetry_Int_Tables_number         181
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z
3 -y,x-y,1/3+z
4 -x+y,-x,2/3+z
5 x-y,x,2/3+z
6 y,-x+y,1/3+z
7 x-y,-y,-z
8 -x,-x+y,2/3-z
9 y,x,1/3-z
10 -y,-x,1/3-z
11 x,x-y,2/3-z
12 -x+y,y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
N1 N 12 0.86594 0.29014 0.22453 1.0000
N2 N 6 0.73932 0.26068 0.16667 1.0000
N3 N 12 0.91454 0.18279 0.20255 1.0000
Cd1 Cd 3 0.00000 0.50000 0.33333 1.0000
#End

data_39-rho_Cd
_audit_creation_method              ToposPro
_Chemical_Name_Systematic           MECWOH
_cell_length_a                      26.42624
_cell_length_b                      26.42624
_cell_length_c                      26.42624
_cell_angle_alpha                   109.4712
_cell_angle_beta                    109.4712
_cell_angle_gamma                   109.4712
_cell_volume                        14206.4
_cell_formula_units_Z               24
_symmetry_space_group_name_H-M      'P 1'
_symmetry_Int_Tables_number         1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
N1 N 1 0.41730 0.26719 0.61650 1.0000
N2 N 1 0.84989 0.26719 0.65069 1.0000
N3 N 1 0.41730 0.61650 0.26719 1.0000
N4 N 1 0.34931 0.73281 0.15011 1.0000
N5 N 1 0.61650 0.26719 0.41730 1.0000
N6 N 1 0.84989 0.19920 0.58270 1.0000
N7 N 1 0.58270 0.84989 0.19920 1.0000
N8 N 1 0.80080 0.38350 0.65069 1.0000
N9 N 1 0.73281 0.34931 0.15011 1.0000
N10 N 1 0.73281 0.58270 0.38350 1.0000
N11 N 1 0.61650 0.41730 0.26719 1.0000
N12 N 1 0.61650 0.19920 0.34931 1.0000
N13 N 1 0.15011 0.41730 0.80080 1.0000
N14 N 1 0.26719 0.41730 0.61650 1.0000
N15 N 1 0.80080 0.41730 0.15011 1.0000
N16 N 1 0.26719 0.61650 0.41730 1.0000
N17 N 1 0.41730 0.15011 0.80080 1.0000
N18 N 1 0.15011 0.73281 0.34931 1.0000
N19 N 1 0.73281 0.38350 0.58270 1.0000
N20 N 1 0.58270 0.38350 0.73281 1.0000
N21 N 1 0.65069 0.38350 0.80080 1.0000
N22 N 1 0.34931 0.19920 0.61650 1.0000
N23 N 1 0.58270 0.19920 0.84989 1.0000
N24 N 1 0.58270 0.73281 0.38350 1.0000
N25 N 1 0.65069 0.84989 0.26719 1.0000
N26 N 1 0.38350 0.65069 0.80080 1.0000
N27 N 1 0.15011 0.34931 0.73281 1.0000
N28 N 1 0.26719 0.84989 0.65069 1.0000
N29 N 1 0.65069 0.26719 0.84989 1.0000
N30 N 1 0.34931 0.61650 0.19920 1.0000
N31 N 1 0.19920 0.34931 0.61650 1.0000
N32 N 1 0.80080 0.65069 0.38350 1.0000
N33 N 1 0.15011 0.80080 0.41730 1.0000
N34 N 1 0.38350 0.80080 0.65069 1.0000
N35 N 1 0.19920 0.84989 0.58270 1.0000
N36 N 1 0.26719 0.65069 0.84989 1.0000
N37 N 1 0.61650 0.34931 0.19920 1.0000
N38 N 1 0.19920 0.58270 0.84989 1.0000
N39 N 1 0.84989 0.65069 0.26719 1.0000
N40 N 1 0.19920 0.61650 0.34931 1.0000
N41 N 1 0.41730 0.80080 0.15011 1.0000
N42 N 1 0.73281 0.15011 0.34931 1.0000
N43 N 1 0.38350 0.58270 0.73281 1.0000
N44 N 1 0.84989 0.58270 0.19920 1.0000
N45 N 1 0.34931 0.15011 0.73281 1.0000
N46 N 1 0.38350 0.73281 0.58270 1.0000
N47 N 1 0.80080 0.15011 0.41730 1.0000
N48 N 1 0.65069 0.80080 0.38350 1.0000
N49 N 1 0.52651 0.32805 0.57460 1.0000
N50 N 1 0.80155 0.32805 0.75345 1.0000
N51 N 1 0.52651 0.57460 0.32805 1.0000
N52 N 1 0.24655 0.67195 0.19845 1.0000
N53 N 1 0.57460 0.32805 0.52651 1.0000
N54 N 1 0.80155 0.04809 0.47349 1.0000
N55 N 1 0.47349 0.80155 0.04809 1.0000
N56 N 1 0.95191 0.42540 0.75345 1.0000
N57 N 1 0.67195 0.24655 0.19845 1.0000
N58 N 1 0.67195 0.47349 0.42540 1.0000
N59 N 1 0.57460 0.52651 0.32805 1.0000
N60 N 1 0.57460 0.04809 0.24655 1.0000
N61 N 1 0.19845 0.52651 0.95191 1.0000
N62 N 1 0.32805 0.52651 0.57460 1.0000
N63 N 1 0.95191 0.52651 0.19845 1.0000
N64 N 1 0.32805 0.57460 0.52651 1.0000
N65 N 1 0.52651 0.19845 0.95191 1.0000
N66 N 1 0.19845 0.67195 0.24655 1.0000
N67 N 1 0.67195 0.42540 0.47349 1.0000
N68 N 1 0.47349 0.42540 0.67195 1.0000
N69 N 1 0.75345 0.42540 0.95191 1.0000
N70 N 1 0.24655 0.04809 0.57460 1.0000
N71 N 1 0.47349 0.04809 0.80155 1.0000
N72 N 1 0.47349 0.67195 0.42540 1.0000
N73 N 1 0.75345 0.80155 0.32805 1.0000
N74 N 1 0.42540 0.75345 0.95191 1.0000
N75 N 1 0.19845 0.24655 0.67195 1.0000
N76 N 1 0.32805 0.80155 0.75345 1.0000
N77 N 1 0.75345 0.32805 0.80155 1.0000
N78 N 1 0.24655 0.57460 0.04809 1.0000
N79 N 1 0.04809 0.24655 0.57460 1.0000
N80 N 1 0.95191 0.75345 0.42540 1.0000
N81 N 1 0.19845 0.95191 0.52651 1.0000
N82 N 1 0.42540 0.95191 0.75345 1.0000
N83 N 1 0.04809 0.80155 0.47349 1.0000
N84 N 1 0.32805 0.75345 0.80155 1.0000
N85 N 1 0.57460 0.24655 0.04809 1.0000
N86 N 1 0.04809 0.47349 0.80155 1.0000
N87 N 1 0.80155 0.75345 0.32805 1.0000
N88 N 1 0.04809 0.57460 0.24655 1.0000
N89 N 1 0.52651 0.95191 0.19845 1.0000
N90 N 1 0.67195 0.19845 0.24655 1.0000
N91 N 1 0.42540 0.47349 0.67195 1.0000
N92 N 1 0.80155 0.47349 0.04809 1.0000
N93 N 1 0.24655 0.19845 0.67195 1.0000
N94 N 1 0.42540 0.67195 0.47349 1.0000
N95 N 1 0.95191 0.19845 0.52651 1.0000
N96 N 1 0.75345 0.95191 0.42540 1.0000
N97 N 1 0.37147 0.22881 0.55799 1.0000
N98 N 1 0.85734 0.22881 0.67082 1.0000
N99 N 1 0.37147 0.55799 0.22881 1.0000
N100 N 1 0.32918 0.77119 0.14266 1.0000
N101 N 1 0.55799 0.22881 0.37147 1.0000
N102 N 1 0.85734 0.18652 0.62853 1.0000
N103 N 1 0.62853 0.85734 0.18652 1.0000
N104 N 1 0.81348 0.44201 0.67082 1.0000
N105 N 1 0.77119 0.32918 0.14266 1.0000
N106 N 1 0.77119 0.62853 0.44201 1.0000
N107 N 1 0.55799 0.37147 0.22881 1.0000
N108 N 1 0.55799 0.18652 0.32918 1.0000
N109 N 1 0.14266 0.37147 0.81348 1.0000
N110 N 1 0.22881 0.37147 0.55799 1.0000
N111 N 1 0.81348 0.37147 0.14266 1.0000
N112 N 1 0.22881 0.55799 0.37147 1.0000
N113 N 1 0.37147 0.14266 0.81348 1.0000
N114 N 1 0.14266 0.77119 0.32918 1.0000
N115 N 1 0.77119 0.44201 0.62853 1.0000
N116 N 1 0.62853 0.44201 0.77119 1.0000
N117 N 1 0.67082 0.44201 0.81348 1.0000
N118 N 1 0.32918 0.18652 0.55799 1.0000
N119 N 1 0.62853 0.18652 0.85734 1.0000
N120 N 1 0.62853 0.77119 0.44201 1.0000
N121 N 1 0.67082 0.85734 0.22881 1.0000
N122 N 1 0.44201 0.67082 0.81348 1.0000
N123 N 1 0.14266 0.32918 0.77119 1.0000
N124 N 1 0.22881 0.85734 0.67082 1.0000
N125 N 1 0.67082 0.22881 0.85734 1.0000
N126 N 1 0.32918 0.55799 0.18652 1.0000
N127 N 1 0.18652 0.32918 0.55799 1.0000
N128 N 1 0.81348 0.67082 0.44201 1.0000
N129 N 1 0.14266 0.81348 0.37147 1.0000
N130 N 1 0.44201 0.81348 0.67082 1.0000
N131 N 1 0.18652 0.85734 0.62853 1.0000
N132 N 1 0.22881 0.67082 0.85734 1.0000
N133 N 1 0.55799 0.32918 0.18652 1.0000
N134 N 1 0.18652 0.62853 0.85734 1.0000
N135 N 1 0.85734 0.67082 0.22881 1.0000
N136 N 1 0.18652 0.55799 0.32918 1.0000
N137 N 1 0.37147 0.81348 0.14266 1.0000
N138 N 1 0.77119 0.14266 0.32918 1.0000
N139 N 1 0.44201 0.62853 0.77119 1.0000
N140 N 1 0.85734 0.62853 0.18652 1.0000
N141 N 1 0.32918 0.14266 0.77119 1.0000
N142 N 1 0.44201 0.77119 0.62853 1.0000
N143 N 1 0.81348 0.14266 0.37147 1.0000
N144 N 1 0.67082 0.81348 0.44201 1.0000
N145 N 1 0.40379 0.24917 0.65297 1.0000
N146 N 1 0.84538 0.24917 0.59621 1.0000
N147 N 1 0.40379 0.65297 0.24917 1.0000
N148 N 1 0.40379 0.75083 0.15462 1.0000
N149 N 1 0.65297 0.24917 0.40379 1.0000
N150 N 1 0.59621 0.84538 0.24917 1.0000
N151 N 1 0.75083 0.34703 0.59621 1.0000
N152 N 1 0.75083 0.40379 0.15462 1.0000
N153 N 1 0.75083 0.59621 0.34703 1.0000
N154 N 1 0.65297 0.40379 0.24917 1.0000
N155 N 1 0.15462 0.40379 0.75083 1.0000
N156 N 1 0.24917 0.40379 0.65297 1.0000
N157 N 1 0.24917 0.65297 0.40379 1.0000
N158 N 1 0.40379 0.15462 0.75083 1.0000
N159 N 1 0.15462 0.75083 0.40379 1.0000
N160 N 1 0.59621 0.34703 0.75083 1.0000
N161 N 1 0.59621 0.24917 0.84538 1.0000
N162 N 1 0.59621 0.75083 0.34703 1.0000
N163 N 1 0.34703 0.59621 0.75083 1.0000
N164 N 1 0.24917 0.84538 0.59621 1.0000
N165 N 1 0.34703 0.75083 0.59621 1.0000
N166 N 1 0.24917 0.59621 0.84538 1.0000
N167 N 1 0.84538 0.59621 0.24917 1.0000
N168 N 1 0.75083 0.15462 0.40379 1.0000
N169 N 1 0.51104 0.26938 0.54091 1.0000
N170 N 1 0.75834 0.26938 0.72847 1.0000
N171 N 1 0.51104 0.54091 0.26938 1.0000
N172 N 1 0.27153 0.73062 0.24166 1.0000
N173 N 1 0.54091 0.26938 0.51104 1.0000
N174 N 1 0.75834 0.02987 0.48896 1.0000
N175 N 1 0.48896 0.75834 0.02987 1.0000
N176 N 1 0.97013 0.45909 0.72847 1.0000
N177 N 1 0.73062 0.27153 0.24166 1.0000
N178 N 1 0.73062 0.48896 0.45909 1.0000
N179 N 1 0.54091 0.51104 0.26938 1.0000
N180 N 1 0.54091 0.02987 0.27153 1.0000
N181 N 1 0.24166 0.51104 0.97013 1.0000
N182 N 1 0.26938 0.51104 0.54091 1.0000
N183 N 1 0.97013 0.51104 0.24166 1.0000
N184 N 1 0.26938 0.54091 0.51104 1.0000
N185 N 1 0.51104 0.24166 0.97013 1.0000
N186 N 1 0.24166 0.73062 0.27153 1.0000
N187 N 1 0.73062 0.45909 0.48896 1.0000
N188 N 1 0.48896 0.45909 0.73062 1.0000
N189 N 1 0.72847 0.45909 0.97013 1.0000
N190 N 1 0.27153 0.02987 0.54091 1.0000
N191 N 1 0.48896 0.02987 0.75834 1.0000
N192 N 1 0.48896 0.73062 0.45909 1.0000
N193 N 1 0.72847 0.75834 0.26938 1.0000
N194 N 1 0.45909 0.72847 0.97013 1.0000
N195 N 1 0.24166 0.27153 0.73062 1.0000
N196 N 1 0.26938 0.75834 0.72847 1.0000
N197 N 1 0.72847 0.26938 0.75834 1.0000
N198 N 1 0.27153 0.54091 0.02987 1.0000
N199 N 1 0.02987 0.27153 0.54091 1.0000
N200 N 1 0.97013 0.72847 0.45909 1.0000
N201 N 1 0.24166 0.97013 0.51104 1.0000
N202 N 1 0.45909 0.97013 0.72847 1.0000
N203 N 1 0.02987 0.75834 0.48896 1.0000
N204 N 1 0.26938 0.72847 0.75834 1.0000
N205 N 1 0.54091 0.27153 0.02987 1.0000
N206 N 1 0.02987 0.48896 0.75834 1.0000
N207 N 1 0.75834 0.72847 0.26938 1.0000
N208 N 1 0.02987 0.54091 0.27153 1.0000
N209 N 1 0.51104 0.97013 0.24166 1.0000
N210 N 1 0.73062 0.24166 0.27153 1.0000
N211 N 1 0.45909 0.48896 0.73062 1.0000
N212 N 1 0.75834 0.48896 0.02987 1.0000
N213 N 1 0.27153 0.24166 0.73062 1.0000
N214 N 1 0.45909 0.73062 0.48896 1.0000
N215 N 1 0.97013 0.24166 0.51104 1.0000
N216 N 1 0.72847 0.97013 0.45909 1.0000
N217 N 1 0.56604 0.36459 0.56604 1.0000
N218 N 1 0.79856 0.36459 0.79856 1.0000
N219 N 1 0.56604 0.56604 0.36459 1.0000
N220 N 1 0.20144 0.63541 0.20144 1.0000
N221 N 1 0.79856 0.00000 0.43396 1.0000
N222 N 1 0.43396 0.79856 0.00000 1.0000
N223 N 1 0.00000 0.43396 0.79856 1.0000
N224 N 1 0.63541 0.20144 0.20144 1.0000
N225 N 1 0.63541 0.43396 0.43396 1.0000
N226 N 1 0.56604 0.00000 0.20144 1.0000
N227 N 1 0.20144 0.56604 0.00000 1.0000
N228 N 1 0.36459 0.56604 0.56604 1.0000
N229 N 1 0.00000 0.56604 0.20144 1.0000
N230 N 1 0.56604 0.20144 0.00000 1.0000
N231 N 1 0.43396 0.43396 0.63541 1.0000
N232 N 1 0.79856 0.43396 0.00000 1.0000
N233 N 1 0.20144 0.00000 0.56604 1.0000
N234 N 1 0.43396 0.00000 0.79856 1.0000
N235 N 1 0.43396 0.63541 0.43396 1.0000
N236 N 1 0.79856 0.79856 0.36459 1.0000
N237 N 1 0.20144 0.20144 0.63541 1.0000
N238 N 1 0.36459 0.79856 0.79856 1.0000
N239 N 1 0.00000 0.20144 0.56604 1.0000
N240 N 1 0.00000 0.79856 0.43396 1.0000
Cd1 Cd 1 0.50000 0.35352 0.64648 1.0000
Cd2 Cd 1 0.85352 0.35352 0.70705 1.0000
Cd3 Cd 1 0.50000 0.64648 0.35352 1.0000
Cd4 Cd 1 0.29295 0.64648 0.14648 1.0000
Cd5 Cd 1 0.64648 0.35352 0.50000 1.0000
Cd6 Cd 1 0.85352 0.14648 0.50000 1.0000
Cd7 Cd 1 0.50000 0.85352 0.14648 1.0000
Cd8 Cd 1 0.64648 0.29295 0.14648 1.0000
Cd9 Cd 1 0.64648 0.50000 0.35352 1.0000
Cd10 Cd 1 0.64648 0.14648 0.29295 1.0000
Cd11 Cd 1 0.14648 0.50000 0.85352 1.0000
Cd12 Cd 1 0.35352 0.50000 0.64648 1.0000
Cd13 Cd 1 0.85352 0.50000 0.14648 1.0000
Cd14 Cd 1 0.35352 0.64648 0.50000 1.0000
Cd15 Cd 1 0.50000 0.14648 0.85352 1.0000
Cd16 Cd 1 0.14648 0.64648 0.29295 1.0000
Cd17 Cd 1 0.70705 0.35352 0.85352 1.0000
Cd18 Cd 1 0.29295 0.14648 0.64648 1.0000
Cd19 Cd 1 0.70705 0.85352 0.35352 1.0000
Cd20 Cd 1 0.35352 0.70705 0.85352 1.0000
Cd21 Cd 1 0.14648 0.29295 0.64648 1.0000
Cd22 Cd 1 0.35352 0.85352 0.70705 1.0000
Cd23 Cd 1 0.85352 0.70705 0.35352 1.0000
Cd24 Cd 1 0.14648 0.85352 0.50000 1.0000
#End