data_block_1
_audit_creation_date         'Tue Oct 15 16:25:37 2019'
_audit_creation_method       'FINDSYM'

_symmetry_cell_setting      triclinic
_exptl_crystal_description  structure obtained through theoretical modelling
_diffrn_measurement_device_type structure obtained through theoretical modelling
_diffrn_measured_fraction_theta_full structure obtained through theoretical modelling
_cell_measurement_reflns_used structure obtained through theoretical modelling
_cell_measurement_theta_min structure obtained through theoretical modelling
_cell_measurement_theta_max structure obtained through theoretical modelling
_cell_measurement_temperature 0 K, via geometry optimization
_diffrn_reflns_number structure obtained through theoretical modelling
_diffrn_reflns_av_R_equivalents structure obtained through theoretical modelling


_chemical_formula_weight         254.48
 
_cell_length_a    6.0948196500
_cell_length_b    6.7177475400
_cell_length_c    8.8067047600
_cell_angle_alpha 73.2284340000
_cell_angle_beta  75.0175570000
_cell_angle_gamma 79.4787380000
_cell_volume      331.2211816191
 
_symmetry_space_group_name_H-M "P -1"
_symmetry_Int_Tables_number 2
_space_group.reference_setting '-P 1'
_space_group.transform_Pp_abc a,b,c;0,0,0
 
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
 
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_fract_symmform
Cd1 Cd   2 i 0.55346  0.81544  0.21023 1.00000 Dx,Dy,Dz 
O1  O    2 i 0.41763  0.11092  0.31170 1.00000 Dx,Dy,Dz 
O2  O    2 i 0.37387  0.24957  0.52111 1.00000 Dx,Dy,Dz 
C1  C    2 i 0.44044  0.10293  0.45237 1.00000 Dx,Dy,Dz 
O3  O    2 i 0.27717  -0.05227 0.03728 1.00000 Dx,Dy,Dz 
O4  O    2 i -0.03859 0.79489  0.17623 1.00000 Dx,Dy,Dz 
C2  C    2 i 0.06800  -0.07443 0.06168 1.00000 Dx,Dy,Dz 
O5  O    2 i 0.66163  0.50300  0.13565 1.00000 Dx,Dy,Dz 
H1  H    2 i 0.78468  0.41544  0.18944 1.00000 Dx,Dy,Dz 
H2  H    2 i 0.54492  0.41124  0.15738 1.00000 Dx,Dy,Dz 
O6  O    2 i 0.23067  0.64999  0.38768 1.00000 Dx,Dy,Dz 
H3  H    2 i 0.11582  0.67761  0.32021 1.00000 Dx,Dy,Dz 
H4  H    2 i 0.27251  0.49763  0.42761 1.00000 Dx,Dy,Dz 
O7  O    2 i -0.05935 0.24823  0.31465 1.00000 Dx,Dy,Dz 
H5  H    2 i 0.10609  0.21233  0.29424 1.00000 Dx,Dy,Dz 
H6  H    2 i 0.89126  0.27280  0.42374 1.00000 Dx,Dy,Dz 
 

