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 = 293 K ; _database_code_amcsd 0009964 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'Ca6 Al7 O16.753' _cell_length_a 11.9794 _cell_length_b 11.9794 _cell_length_c 11.9794 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1719.116 _exptl_crystal_density_diffrn 2.694 _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 0.14320 0.00000 0.25000 0.87500 0.01720 Ca* 0.18670 0.00000 0.25000 0.12500 0.01900 Al1 0.01880 0.01880 0.01880 1.00000 0.00910 Al2 0.87500 0.00000 0.25000 1.00000 0.00710 O1 0.78672 0.09946 0.30708 1.00000 0.01380 O2 -0.06481 -0.06481 -0.06481 1.00000 0.01510 O3 0.37500 0.00000 0.25000 0.25100 0.03600 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 0.03200 0.00820 0.01110 0.00000 0.00000 0.00100 Al1 0.00910 0.00910 0.00910 -0.00030 -0.00030 -0.00030 Al2 0.00300 0.00900 0.00900 0.00000 0.00000 0.00000 O1 0.01440 0.01460 0.01230 0.00770 0.00410 0.00110 O2 0.01510 0.01510 0.01510 -0.00230 -0.00230 -0.00230