data_global _chemical_name_mineral 'Grossite' loop_ _publ_author_name 'Goodwin D W' 'Lindop A J' _journal_name_full 'Acta Crystallographica, Section B' _journal_volume 26 _journal_year 1970 _journal_page_first 1230 _journal_page_last 1235 _publ_section_title ; The crystal structure of CaO.2Al2O3 ; _database_code_amcsd 0017823 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'Ca Al4 O7' _cell_length_a 12.8398 _cell_length_b 8.8624 _cell_length_c 5.4311 _cell_angle_alpha 90 _cell_angle_beta 106.83 _cell_angle_gamma 90 _cell_volume 591.542 _exptl_crystal_density_diffrn 2.919 _symmetry_space_group_name_H-M 'C 1 2/c 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,z' 'x,-y,1/2+z' '1/2+x,1/2-y,1/2+z' '-x,y,1/2-z' '1/2-x,1/2+y,1/2-z' '-x,-y,-z' '1/2-x,1/2-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Ca1 0.00000 0.80910 0.25000 Al1 0.16410 0.08670 0.30300 Al2 0.11980 0.44060 0.24100 O1 0.00000 0.52310 0.25000 O2 0.11550 0.05120 0.56590 O3 0.11850 0.25530 0.14910 O4 0.19240 0.44360 0.57970 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Ca1 0.01125 0.01003 0.01108 0.00000 0.00560 0.00000 Al1 0.00934 0.00816 0.00979 0.00039 0.00592 0.00016 Al2 0.00949 0.00796 0.01199 0.00006 0.00712 0.00028 O1 0.01087 0.00907 0.02067 0.00000 0.00961 0.00000 O2 0.01293 0.01233 0.01355 0.00237 0.00845 0.00303 O3 0.01530 0.00836 0.01284 0.00088 0.00511 0.00051 O4 0.00995 0.01293 0.01149 0.00110 0.00573 0.00086