data_Urea_crystal
_audit_creation_date              2017-07-02
_audit_creation_method            'Materials Studio'
_symmetry_space_group_name_H-M    'P-421M'
_symmetry_Int_Tables_number       113
_symmetry_cell_setting            tetragonal
loop_
_symmetry_equiv_pos_as_xyz
  x,y,z
  -x,-y,z
  y,-x,-z
  -y,x,-z
  -x+1/2,y+1/2,-z
  x+1/2,-y+1/2,-z
  -y+1/2,-x+1/2,z
  y+1/2,x+1/2,z
_cell_length_a                    5.5890
_cell_length_b                    5.5890
_cell_length_c                    4.6947
_cell_angle_alpha                 90.0000
_cell_angle_beta                  90.0000
_cell_angle_gamma                 90.0000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
C      C     0.00000   0.50000   0.32830   0.00000  Uiso   1.00
O      O     0.00000   0.50000   0.59630   0.00000  Uiso   1.00
N      N     0.14470   0.64470   0.17840   0.00000  Uiso   1.00
H1     H     0.25520   0.75520   0.28450   0.00000  Uiso   1.00
H2     H     0.14280   0.64280  -0.03390   0.00000  Uiso   1.00
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_ccdc_geom_bond_type
C      O       1.258   .     D
C      N       1.343   .     S
C      N       1.343   2_565 S
N      H1      1.005   .     S
N      H2      0.997   .     S
