#====================================================================== # CRYSTAL DATA #---------------------------------------------------------------------- data_VESTA_phase_1 _pd_phase_name 'CIF file' _cell_length_a 9.61190 _cell_length_b 2.75280 _cell_length_c 5.68040 _cell_angle_alpha 90 _cell_angle_beta 88.77130 _cell_angle_gamma 90 _symmetry_space_group_name_H-M 'P 1' _symmetry_Int_Tables_number 1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' loop_ _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_B_iso_or_equiv _atom_site_type_symbol N1 1.0 0.630600 0.250000 0.080080 Biso 1.000000 N N2 1.0 0.015410 0.250000 0.732580 Biso 1.000000 N N3 1.0 0.369400 0.750000 0.919920 Biso 1.000000 N N4 1.0 0.984590 0.750000 0.267420 Biso 1.000000 N O1 1.0 0.597720 0.250000 0.824700 Biso 1.000000 O O2 1.0 0.136160 0.250000 0.564070 Biso 1.000000 O O3 1.0 0.402280 0.750000 0.175300 Biso 1.000000 O O4 1.0 0.863840 0.750000 0.435930 Biso 1.000000 O P1 1.0 0.571600 0.750000 0.241250 Biso 1.000000 P P2 1.0 0.903620 0.750000 0.722690 Biso 1.000000 P P3 1.0 0.428400 0.250000 0.758750 Biso 1.000000 P P4 1.0 0.096380 0.250000 0.277310 Biso 1.000000 P