data_global
_chemical_name_mineral 'Cordierite'
loop_
_publ_author_name
'Malcherek T'
'Domeneghetti M C'
'Tazzoli V'
'Ottolini L'
'McCammon C A'
'Carpenter M A'
_journal_name_full 'American Mineralogist'
_journal_volume 86 
_journal_year 2001
_journal_page_first 66
_journal_page_last 79
_publ_section_title
;
 Structural properties of ferromagnesian cordierites
 Sample: Zimbabwe
;
_database_code_amcsd 0002607
_chemical_formula_sum 'Mg1.752 Fe.284 Al3.964 Si5 O18.39 Na.052 H.78'
_cell_length_a 17.0807
_cell_length_b 9.7307
_cell_length_c 9.3427
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 1552.824
_exptl_crystal_density_diffrn      2.575
_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
_atom_site_U_iso_or_equiv
MgM   0.33745   0.00000   0.25000   0.87600   0.00657
FeM   0.33745   0.00000   0.25000   0.12400   0.00657
AlT11   0.25000   0.25000   0.25012   0.98200   0.00600
FeT11   0.25000   0.25000   0.25012   0.01800   0.00600
SiT16   0.00000   0.50000   0.25000   1.00000   0.00470
SiT21   0.19236   0.07792   0.00000   1.00000   0.00428
SiT23   0.13511  -0.23720   0.00000   1.00000   0.00436
AlT26   0.05075   0.30775   0.00000   1.00000   0.00453
O11   0.24702  -0.10287   0.35867   1.00000   0.00782
O16   0.06219  -0.41604   0.34894   1.00000   0.00748
O13  -0.17324  -0.30991   0.35840   1.00000   0.00773
O26   0.04317  -0.24805   0.00000   1.00000   0.01142
O21   0.12222   0.18444   0.00000   1.00000   0.01126
O23   0.16426  -0.07955   0.00000   1.00000   0.01093
WatCh1   0.00000   0.00000   0.25000   0.39000   0.16100
NaCh2   0.00000   0.00000   0.00000   0.05200   0.02500
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
MgM 0.00575 0.00559 0.00837 0.00000 0.00000 -0.00009
FeM 0.00575 0.00559 0.00837 0.00000 0.00000 -0.00009
AlT11 0.00738 0.00503 0.00560 0.00127 0.00000 0.00000
FeT11 0.00738 0.00503 0.00560 0.00127 0.00000 0.00000
SiT16 0.00434 0.00526 0.00448 0.00000 0.00000 0.00000
SiT21 0.00476 0.00317 0.00492 0.00015 0.00000 0.00000
SiT23 0.00416 0.00385 0.00506 -0.00064 0.00000 0.00000
AlT26 0.00416 0.00446 0.00496 0.00045 0.00000 0.00000
O11 0.01023 0.00631 0.00693 -0.00084 0.00305 -0.00113
O16 0.00687 0.00863 0.00695 -0.00100 0.00019 -0.00318
O13 0.00830 0.00791 0.00700 0.00123 -0.00196 -0.00236
O26 0.00459 0.01426 0.01542 -0.00204 0.00000 0.00000
O21 0.00924 0.00928 0.01526 0.00504 0.00000 0.00000
O23 0.01268 0.00471 0.01542 -0.00320 0.00000 0.00000
WatCh1 0.29800 0.13300 0.05200 0.00000 0.00000 0.00000
NaCh2 0.02100 0.01000 0.04400 -0.00300 0.00000 0.00000