data_global _amcsd_formula_title 'O24 Ti7.24 Zr4.76' loop_ _publ_author_name 'Bordet P' 'McHale A' 'Santoro A' 'Roth R' _journal_name_full 'Journal of Solid State Chemistry' _journal_volume 64 _journal_year 1986 _journal_page_first 30 _journal_page_last 46 _publ_section_title ; Powder neutron diffraction study of Zr Ti O4, Zr5 Ti7 O24 and Fe Nb2 O6 _cod_database_code 1008697 ; _database_code_amcsd 0016583 _chemical_formula_sum '(Zr.397 Ti.603) O2' _cell_length_a 14.3574 _cell_length_b 5.3247 _cell_length_c 5.0200 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 383.773 _exptl_crystal_density_diffrn 5.040 _symmetry_space_group_name_H-M 'P b c n' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,-y,1/2+z' '-x,y,1/2-z' '1/2-x,1/2+y,z' '1/2+x,1/2-y,-z' '1/2+x,1/2+y,1/2-z' '1/2-x,1/2-y,1/2+z' '-x,-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zr1 0.00000 0.26290 0.25000 0.96800 Ti1 0.00000 0.26290 0.25000 0.03200 Zr2 0.33240 0.33350 0.17980 0.11100 Ti2 0.33240 0.33350 0.17980 0.88900 O1 0.08730 0.06680 -0.02340 1.00000 O2 0.41940 0.08240 0.05990 1.00000 O3 0.76000 0.12260 0.14020 1.00000