data_global
_chemical_name_mineral 'Cordierite'
loop_
_publ_author_name
'Armbruster T'
_journal_name_full 'Physics and Chemistry of Minerals'
_journal_volume 12 
_journal_year 1985
_journal_page_first 233
_journal_page_last 245
_publ_section_title
;
 Ar, N2, CO2 in the structural cavities of cordierite,
 an optical and X-ray single-crystal study
 Sample: White Well CO2
;
_database_code_amcsd 0007367
_chemical_formula_sum 'O18.9 Al4 Si5 Mg1.91 Fe.09 Mn.01 Na.05 C.45'
_cell_length_a 17.062
_cell_length_b 9.722
_cell_length_c 9.356
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 1551.943
_exptl_crystal_density_diffrn      2.608
_symmetry_space_group_name_H-M 'C c c m'
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,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'
  '-x,-y,z'
  '1/2-x,1/2-y,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
_atom_site_occupancy
O11   0.24739  -0.10309   0.35886   1.00000
O16   0.06233  -0.41610   0.34913   1.00000
O13  -0.17330  -0.31015   0.35852   1.00000
O26   0.04310  -0.24773   0.00000   1.00000
O21   0.12237   0.18490   0.00000   1.00000
O23   0.16465  -0.07953   0.00000   1.00000
AlT11   0.25000   0.25000   0.25017   1.00000
SiT16   0.00000   0.50000   0.25000   1.00000
SiT21   0.19261   0.07809   0.00000   1.00000
SiT23  -0.13523   0.23724   0.00000   1.00000
AlT26   0.05091   0.30805   0.00000   1.00000
MgM   0.33730   0.00000   0.25000   0.95500
FeM   0.33730   0.00000   0.25000   0.04500
MnM   0.33730   0.00000   0.25000   0.00500
NaChO   0.00000   0.00000   0.25000   0.05000
CCh1/4   0.00000   0.00000   0.25000   0.45000
OCh1/4a   0.06160   0.00000   0.25000   0.45000
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
O11 0.00970 0.00700 0.00700 -0.00070 0.00290 -0.00100
O16 0.00660 0.00910 0.00730 -0.00100 0.00020 -0.00300
O13 0.00830 0.00800 0.00740 0.00150 -0.00180 -0.00190
O26 0.00500 0.01460 0.01490 -0.00180 0.00000 0.00000
O21 0.01000 0.00970 0.01550 0.00520 0.00000 0.00000
O23 0.01200 0.00530 0.01620 -0.00290 0.00000 0.00000
AlT11 0.00710 0.00520 0.00540 0.00120 0.00000 0.00000
SiT16 0.00470 0.00580 0.00470 0.00000 0.00000 0.00000
SiT21 0.00490 0.00370 0.00500 0.00020 0.00000 0.00000
SiT23 0.00440 0.00430 0.00510 -0.00070 0.00000 0.00000
AlT26 0.00430 0.00520 0.00520 0.00060 0.00000 0.00000
MgM 0.00630 0.00640 0.00840 0.00000 0.00000 0.00000
FeM 0.00630 0.00640 0.00840 0.00000 0.00000 0.00000
MnM 0.00630 0.00640 0.00840 0.00000 0.00000 0.00000
NaChO 0.03000 0.03000 0.04000 0.00000 0.00000 0.00000
CCh1/4 0.04400 0.04800 0.04900 0.00000 0.00000 0.00000
OCh1/4a 0.18000 0.39000 0.09000 0.00000 0.00000 -0.05000