data_global
_chemical_name_mineral 'Cordierite'
loop_
_publ_author_name
'Wallace J H'
'Wenk H R'
_journal_name_full 'American Mineralogist'
_journal_volume 65 
_journal_year 1980
_journal_page_first 96
_journal_page_last 111
_publ_section_title
;
 Structure variation in low cordierites
 Note: sample sci 552
;
_database_code_amcsd 0000769
_chemical_compound_source 'contact of Bergell granite, Switzerland'
_chemical_formula_sum 'Mg1.176 Fe.772 Al3.856 Si4.878 O18.72 H.72'
_cell_length_a 17.140
_cell_length_b 9.769
_cell_length_c 9.321
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 1560.714
_exptl_crystal_density_diffrn      2.609
_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
Mg1   0.33733   0.00000   0.25000   0.58800
Fe1   0.33733   0.00000   0.25000   0.38600
Al1   0.25000   0.25000   0.25006   0.97800
Si2   0.00000   0.50000   0.25000   0.88000
Al2   0.00000   0.50000   0.25000   0.09800
Si3   0.19135   0.07844   0.00000   0.98300
Si4   0.13502  -0.23589   0.00000   0.96900
Al5   0.05032   0.30749   0.00000   0.90100
Si5   0.05032   0.30749   0.00000   0.04700
O1   0.24563  -0.10374   0.35836   1.00000
O2   0.06144  -0.41538   0.34922   1.00000
O3  -0.17322  -0.30721   0.35803   1.00000
O4   0.04348  -0.24780   0.00000   1.00000
O5   0.12130   0.18419   0.00000   1.00000
O6   0.16362  -0.07814   0.00000   1.00000
O-H1   0.00000   0.00000   0.25000   0.60000
O-H2   0.00000   0.00000   0.00000   0.12000
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
Mg1 0.00417 0.00614 0.00929 0.00000 0.00000 -0.00014
Fe1 0.00417 0.00614 0.00929 0.00000 0.00000 -0.00014
Al1 0.00655 0.00687 0.00629 0.00110 0.00000 0.00000
Si2 0.00387 0.00609 0.00480 0.00000 0.00000 0.00000
Al2 0.00387 0.00609 0.00480 0.00000 0.00000 0.00000
Si3 0.00432 0.00493 0.00616 0.00042 0.00000 0.00000
Si4 0.00342 0.00590 0.00546 -0.00076 0.00000 0.00000
Al5 0.00238 0.00566 0.00555 0.00059 0.00000 0.00000
Si5 0.00238 0.00566 0.00555 0.00059 0.00000 0.00000
O1 0.01101 0.00923 0.00907 -0.00051 0.00283 -0.00023
O2 0.00804 0.01160 0.00982 -0.00127 0.00105 -0.00397
O3 0.00878 0.01102 0.00933 0.00161 -0.00138 -0.00166
O4 0.00536 0.01852 0.01963 -0.00195 0.00000 0.00000
O5 0.01176 0.01252 0.01800 0.00475 0.00000 0.00000
O6 0.01250 0.00846 0.01734 -0.00144 0.00000 0.00000
O-H1 0.26789 0.12087 0.08363 0.00000 0.00000 0.00000
O-H2 0.02977 0.00483 0.03961 0.00000 0.00000 0.00000