data_global _chemical_name_mineral 'Molybdite' loop_ _publ_author_name 'Sitepu H' 'O'Connor B H' 'Li D' _journal_name_full 'Journal of Applied Crystallography' _journal_volume 38 _journal_year 2005 _journal_page_first 158 _journal_page_last 167 _publ_section_title ; Comparative evaluation of the March and generalized spherical harmonic preferred orientation models using X-ray diffraction data for molybdite and calcite powders Note: GSH model ; _database_code_amcsd 0012869 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'Mo O3' _cell_length_a 3.9616 _cell_length_b 13.856 _cell_length_c 3.6978 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 202.979 _exptl_crystal_density_diffrn 4.710 _symmetry_space_group_name_H-M 'P b n m' 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,1/2+z' '1/2-x,1/2+y,1/2-z' '1/2-x,1/2+y,z' '1/2+x,1/2-y,-z' '-x,-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Mo 0.07300 0.10100 0.25000 0.02790 O1 0.54400 0.42600 0.25000 0.02513 O2 0.61500 0.09100 0.25000 0.02613 O3 0.05300 0.22300 0.25000 0.01121