data_global _chemical_name_mineral 'Chlormayenite' loop_ _publ_author_name 'Boysen H' 'Lerch M' 'Stys A' 'Senyshyn A' _journal_name_full 'Acta Crystallographica, Section B' _journal_volume 63 _journal_year 2007 _journal_page_first 675 _journal_page_last 682 _publ_section_title ; Structure and oxygen mobility in mayenite (Ca12Al14O33): a high-temperature neutron powder diffraction study Sample: T = 973 K ; _database_code_amcsd 0009965 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'Ca6 Al7 O16.543' _cell_length_a 12.0308 _cell_length_b 12.0308 _cell_length_c 12.0308 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1741.340 _exptl_crystal_density_diffrn 2.647 _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 _atom_site_U_iso_or_equiv Ca 0.14640 0.00000 0.25000 0.91000 0.03420 Ca* 0.19500 0.00000 0.25000 0.09000 0.01600 Al1 0.01760 0.01760 0.01760 1.00000 0.01830 Al2 0.87500 0.00000 0.25000 1.00000 0.01410 O1 0.78685 0.10030 0.30637 1.00000 0.02910 O2 -0.06453 -0.06453 -0.06453 1.00000 0.03010 O3 0.25000 0.37500 0.00000 0.18100 0.03800 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 0.04100 0.03500 0.02700 0.00000 0.00000 0.00040 Al1 0.01830 0.01830 0.01830 -0.00070 -0.00070 -0.00070 Al2 0.00500 0.01870 0.01870 0.00000 0.00000 0.00000 O1 0.03340 0.02680 0.02700 0.01940 0.01310 0.00410 O2 0.03010 0.03010 0.03010 -0.01020 -0.01020 -0.01020