#====================================================================== # CRYSTAL DATA #---------------------------------------------------------------------- data_VESTA_phase_1 _pd_phase_name 'con_for_cif_4_2_4_exp_vesta_ch3_oh_new' _cell_length_a 20.39960 _cell_length_b 23.90320 _cell_length_c 21.83760 _cell_angle_alpha 90 _cell_angle_beta 111.78100 _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 O1 1.0 -0.302002 -0.799505 -0.814452 Biso 1.000000 O O2 1.0 -0.300237 -0.300415 -0.814513 Biso 1.000000 O O3 1.0 -0.082906 -0.678232 -0.150289 Biso 1.000000 O O4 1.0 -0.090432 -0.186524 -0.153884 Biso 1.000000 O O5 1.0 -0.332126 -0.680144 -0.899343 Biso 1.000000 O O6 1.0 -0.331729 -0.180682 -0.900243 Biso 1.000000 O O7 1.0 -0.198420 -0.699301 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