data_global _chemical_name_mineral 'Chlormayenite' loop_ _publ_author_name 'Bartl H' 'Scheller T' _journal_name_full 'Neues Jahrbuch fur Mineralogie, Monatshefte' _journal_volume 1970 _journal_year 1970 _journal_page_first 547 _journal_page_last 552 _publ_section_title ; Zur struktur des 12CaO*7Al2O3 ; _database_code_amcsd 0014739 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'Ca6 Al7 O16.498' _cell_length_a 11.989 _cell_length_b 11.989 _cell_length_c 11.989 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1723.252 _exptl_crystal_density_diffrn 2.672 _symmetry_space_group_name_H-M 'I -4 3 d' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,1/2+z' '1/2-z,x,-y' '-z,1/2+x,1/2-y' '1/2-y,z,-x' '-y,1/2+z,1/2-x' '1/2-x,y,-z' '-x,1/2+y,1/2-z' '1/4+x,3/4-z,1/4-y' '3/4+x,1/4-z,3/4-y' '1/4+z,3/4-y,1/4-x' '3/4+z,1/4-y,3/4-x' '1/4+y,3/4-x,1/4-z' '3/4+y,1/4-x,3/4-z' '1/4+x,1/4+z,1/4+y' '3/4+x,3/4+z,3/4+y' '1/4+z,1/4+y,1/4+x' '3/4+z,3/4+y,3/4+x' '1/4+y,1/4+x,1/4+z' '3/4+y,3/4+x,3/4+z' '-z,1/2-x,y' '1/2-z,-x,1/2+y' '-y,1/2-z,x' '1/2-y,-z,1/2+x' '-x,1/2-y,z' '1/2-x,-y,1/2+z' '1/2+z,1/2-x,-y' '+z,-x,1/2-y' '1/2+y,1/2-z,-x' '+y,-z,1/2-x' '1/2+x,1/2-y,-z' '+x,-y,1/2-z' '3/4-x,3/4+z,1/4-y' '1/4-x,1/4+z,3/4-y' '3/4-z,3/4+y,1/4-x' '1/4-z,1/4+y,3/4-x' '3/4-y,3/4+x,1/4-z' '1/4-y,1/4+x,3/4-z' '3/4-x,1/4-z,1/4+y' '1/4-x,3/4-z,3/4+y' '3/4-z,1/4-y,1/4+x' '1/4-z,3/4-y,3/4+x' '3/4-y,1/4-x,1/4+z' '1/4-y,3/4-x,3/4+z' 'z,x,y' '1/2+z,1/2+x,1/2+y' 'y,z,x' '1/2+y,1/2+z,1/2+x' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca 0.00000 0.25000 0.13970 1.00000 Al1 0.01870 0.01870 0.01870 1.00000 Al2 -0.12500 0.00000 0.25000 1.00000 O1 0.15100 -0.03700 0.05700 1.00000 O2 -0.06400 -0.06400 -0.06400 1.00000 O3 0.33700 0.00000 0.25000 0.08300 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 Ca 0.01092 0.01092 0.01384 0.00073 0.00000 0.00000 Al1 0.00728 0.00728 0.00728 0.00000 0.00000 0.00000 Al2 0.00437 0.00510 0.00510 0.00000 0.00000 0.00000 O1 0.01311 0.01238 0.01019 0.00655 0.00218 0.00291 O2 0.00947 0.00947 0.00947 0.00000 0.00000 0.00000 O3 0.02185 0.00728 0.01456 0.00000 0.00000 0.00728