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 = 1323 K
;
_database_code_amcsd 0009967
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'Ca6 Al7 O16.45'
_cell_length_a 12.0585
_cell_length_b 12.0585
_cell_length_c 12.0585
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 1753.395
_exptl_crystal_density_diffrn      2.623
_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   0.14560   0.00000   0.25000   0.92600   0.04700
Ca*   0.21200   0.00000   0.25000   0.07400   0.05000
Al1   0.01830   0.01830   0.01830   1.00000   0.02530
Al2   0.87500   0.00000   0.25000   1.00000   0.01990
O1   0.78779   0.10087   0.30547   1.00000   0.04300
O2  -0.06399  -0.06399  -0.06399   1.00000   0.04280
O3   0.37500   0.00000   0.25000   0.15000   0.28000
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 0.06600 0.04100 0.03400 0.00000 0.00000 0.00000
Al1 0.02530 0.02530 0.02530 -0.00350 -0.00350 -0.00350
Al2 0.01400 0.02310 0.02310 0.00000 0.00000 0.00000
O1 0.05140 0.03980 0.03790 0.02910 0.01490 0.00310
O2 0.04280 0.04280 0.04280 -0.01190 -0.01190 -0.01190