#====================================================================== # CRYSTAL DATA #---------------------------------------------------------------------- data_VESTA_phase_1 _pd_phase_name 'con_for_cif_4_2_4_exp_vesta_ch2_oh_sec' _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 -0.302167 -0.799910 -0.814323 Biso 1.000000 O O2 1.0 -0.300876 -0.300314 -0.813663 Biso 1.000000 O O3 1.0 -0.082714 -0.678490 -0.150068 Biso 1.000000 O O4 1.0 -0.083821 -0.185197 -0.147810 Biso 1.000000 O O5 1.0 -0.332099 -0.680412 -0.899219 Biso 1.000000 O O6 1.0 -0.330901 -0.180245 -0.899337 Biso 1.000000 O O7 1.0 -0.198452 -0.699397 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