#====================================================================== # CRYSTAL DATA #---------------------------------------------------------------------- _chemical_formula_structural 'C N' _cell_length_a 2.37725 _cell_length_b 4.11978 _cell_length_c 6.58683 _cell_angle_alpha 90 _cell_angle_beta 91.79394 _cell_angle_gamma 29.94527 _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _atom_site_label _atom_site_type_symbol _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_thermal_displace_type _atom_site_B_iso_or_equiv C1 C 1.0 -0.04464 0.02137 -0.61884 Biso 1.000 N1 N 1.0 -1.07029 -0.29974 -0.68936 Biso 1.000