##CIF1.1 ########################################################################## # Crystallographic Information Format file # Produced by PyCifRW module # # This is a CIF file. CIF has been adopted by the International # Union of Crystallography as the standard for data archiving and # transmission. # # For information on this file format, follow the CIF links at # http://www.iucr.org ########################################################################## data_AlPO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.12521549633 _cell_length_b 5.12521549468 _cell_length_c 7.16700421 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0935074905 _chemical_name_systematic 'Generated by pymatgen' _symmetry_Int_Tables_number 1 _chemical_formula_structural AlPO4 _chemical_formula_sum 'Al2 P2 O8' _cell_volume 188.261425258 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_attached_hydrogens _atom_site_B_iso_or_equiv _atom_site_occupancy O O1 1 0.258613 0.420246 0.064344 0 . 1 O O2 1 0.741387 0.579754 0.564344 0 . 1 O O3 1 0.420246 0.258613 0.435656 0 . 1 O O4 1 0.579754 0.741387 0.935656 0 . 1 O O5 1 0.239190 0.886599 0.165218 0 . 1 O O6 1 0.760810 0.113401 0.665218 0 . 1 O O7 1 0.886599 0.239190 0.334782 0 . 1 O O8 1 0.113401 0.760810 0.834782 0 . 1 Al Al9 1 0.205039 0.205039 0.250000 0 . 1 Al Al10 1 0.794961 0.794961 0.750000 0 . 1 P P11 1 0.296124 0.703876 0.000000 0 . 1 P P12 1 0.703876 0.296124 0.500000 0 . 1