# CIF file created by FINDSYM, version 6.0
# urea form B low temperature - Piaggi and Parrinello 2018

data_findsym-output
_audit_creation_method FINDSYM
 
_cell_length_a    12.0133185629
_cell_length_b    12.0995928694
_cell_length_c    7.0853333333
_cell_angle_alpha 90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma 90.0000000000
 
_symmetry_space_group_name_H-M 'P c c n'
_symmetry_Int_Tables_number 56
_space_group.reference_setting '056:-P 2ab 2ac'
_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+1/2,-y,-z+1/2
3 -x,y+1/2,-z+1/2
4 -x+1/2,-y+1/2,z
5 -x,-y,-z
6 -x+1/2,y,z+1/2
7 x,-y+1/2,z+1/2
8 x+1/2,y+1/2,-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
C1 C   8 e 0.66819 0.87810 0.10896  1.00000
O1 O   8 e 0.76757 0.89583 0.10741  1.00000
N1 N   8 e 0.61436 0.86437 0.26421  1.00000
N2 N   8 e 0.60993 0.87312 -0.04293 1.00000
H1 H   8 e 0.65452 0.86820 0.387703 1.00000
H2 H   8 e 0.53249 0.84994 0.261386 1.00000
H3 H   8 e 0.64636 0.88391 -0.16837 1.00000
H4 H   8 e 0.52808 0.85828 -0.03556 1.00000
C2 C   8 e 0.62186 0.16850 0.50015  1.00000
O2 O   8 e 0.60532 0.26750 0.50050  1.00000
N3 N   8 e 0.63611 0.11339 0.65384  1.00000
N4 N   8 e 0.62430 0.11226 0.34639  1.00000
H5 H   8 e 0.63371 0.34794 0.278463 1.00000
H6 H   8 e 0.64961 0.46811 0.148476 1.00000
H7 H   8 e 0.61232 0.35001 -0.27747 1.00000
H8 H   8 e 0.63812 0.46918 -0.14932 1.00000
# end of cif