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: 111249, Cerro del Hoyazo, Spain, T = 900 C, t = 24 h
;
_database_code_amcsd 0002618
_chemical_formula_sum 'Mg.988 Fe1.03 Al3.982 Si5 O18 Na.037'
_cell_length_a 17.172
_cell_length_b 9.7660
_cell_length_c 9.3142
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 1562.008
_exptl_crystal_density_diffrn      2.629
_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   0.33741   0.00000   0.25000   0.49400   0.00707
FeM   0.33741   0.00000   0.25000   0.50600   0.00707
AlT11   0.25000   0.25000   0.25008   0.99100   0.00612
FeT11   0.25000   0.25000   0.25008   0.00900   0.00612
SiT16   0.00000   0.50000   0.25000   1.00000   0.00525
SiT21   0.19126   0.07847   0.00000   1.00000   0.00474
SiT23   0.13492  -0.23598   0.00000   1.00000   0.00466
AlT26   0.05011   0.30707   0.00000   1.00000   0.00461
O11   0.24562  -0.10360   0.35846   1.00000   0.00835
O16   0.06161  -0.41513   0.34874   1.00000   0.00846
O13  -0.17332  -0.30819   0.35802   1.00000   0.00826
O26   0.04360  -0.24862   0.00000   1.00000   0.01233
O21   0.12127   0.18444   0.00000   1.00000   0.01236
O23   0.16337  -0.07837   0.00000   1.00000   0.01219
NaCh2   0.00000   0.00000   0.00000   0.03700   0.05500
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 0.00608 0.00663 0.00851 0.00000 0.00000 0.00006
FeM 0.00608 0.00663 0.00851 0.00000 0.00000 0.00006
AlT11 0.00773 0.00588 0.00475 0.00122 0.00000 0.00000
FeT11 0.00773 0.00588 0.00475 0.00122 0.00000 0.00000
SiT16 0.00537 0.00642 0.00397 0.00000 0.00000 0.00000
SiT21 0.00598 0.00378 0.00447 0.00017 0.00000 0.00000
SiT23 0.00480 0.00474 0.00445 -0.00079 0.00000 0.00000
AlT26 0.00390 0.00583 0.00411 0.00069 0.00000 0.00000
O11 0.01087 0.00784 0.00635 -0.00043 0.00291 -0.00139
O16 0.00806 0.00975 0.00757 -0.00124 -0.00017 -0.00298
O13 0.00919 0.00940 0.00619 0.00139 -0.00217 -0.00218
O26 0.00587 0.01590 0.01521 -0.00263 0.00000 0.00000
O21 0.01118 0.01014 0.01577 0.00532 0.00000 0.00000
O23 0.01552 0.00576 0.01530 -0.00341 0.00000 0.00000