#====================================================================== # CRYSTAL DATA #---------------------------------------------------------------------- data_VESTA_phase_1 _pd_phase_name 'MOF-5, evacuated PBEsol ' _cell_length_a 25.86584 _cell_length_b 25.86584 _cell_length_c 25.86584 _cell_angle_alpha 90 _cell_angle_beta 90 _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 Zn1 1.0 0.293367 0.293367 0.206633 Biso 1.000000 Zn Zn2 1.0 0.706633 0.706633 0.793367 Biso 1.000000 Zn Zn3 1.0 0.706633 0.706633 0.206633 Biso 1.000000 Zn Zn4 1.0 0.293367 0.293367 0.793367 Biso 1.000000 Zn Zn5 1.0 0.706633 0.293367 0.793367 Biso 1.000000 Zn Zn6 1.0 0.293367 0.706633 0.206633 Biso 1.000000 Zn Zn7 1.0 0.293367 0.706633 0.793367 Biso 1.000000 Zn Zn8 1.0 0.706633 0.293367 0.206633 Biso 1.000000 Zn Zn9 1.0 0.206633 0.293367 0.293367 Biso 1.000000 Zn Zn10 1.0 0.793367 0.706633 0.706633 Biso 1.000000 Zn Zn11 1.0 0.206633 0.706633 0.706633 Biso 1.000000 Zn Zn12 1.0 0.793367 0.293367 0.293367 Biso 1.000000 Zn Zn13 1.0 0.793367 0.706633 0.293367 Biso 1.000000 Zn Zn14 1.0 0.206633 0.293367 0.706633 Biso 1.000000 Zn Zn15 1.0 0.793367 0.293367 0.706633 Biso 1.000000 Zn Zn16 1.0 0.206633 0.706633 0.293367 Biso 1.000000 Zn Zn17 1.0 0.293367 0.206633 0.293367 Biso 1.000000 Zn Zn18 1.0 0.706633 0.793367 0.706633 Biso 1.000000 Zn Zn19 1.0 0.706633 0.206633 0.706633 Biso 1.000000 Zn Zn20 1.0 0.293367 0.793367 0.293367 Biso 1.000000 Zn Zn21 1.0 0.293367 0.793367 0.706633 Biso 1.000000 Zn Zn22 1.0 0.706633 0.206633 0.293367 Biso 1.000000 Zn Zn23 1.0 0.706633 0.793367 0.293367 Biso 1.000000 Zn Zn24 1.0 0.293367 0.206633 0.706633 Biso 1.000000 Zn Zn25 1.0 0.206633 0.793367 0.793367 Biso 1.000000 Zn Zn26 1.0 0.793367 0.206633 0.206633 Biso 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