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 1542 filter
;
_database_code_amcsd 0000764
_chemical_compound_source 'Passo di Mello, Bergell Alps, Switzerland'
_chemical_formula_sum 'Mg1.772 Fe.136 Al3.83 Si4.796 O18.85 H.85'
_cell_length_a 17.044
_cell_length_b 9.716
_cell_length_c 9.334
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 1545.706
_exptl_crystal_density_diffrn      2.540
_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   0.33739   0.00000   0.25000   0.88600
Fe1   0.33739   0.00000   0.25000   0.06800
Al1   0.25008   0.25000   0.25010   0.95400
Si2   0.00000   0.50000   0.25000   0.86400
Al2   0.00000   0.50000   0.25000   0.09600
Si3   0.19252   0.07796   0.00000   0.96000
Si4   0.13517  -0.23732   0.00000   0.95800
Al5   0.05077   0.30786   0.00000   0.91300
Si5   0.05077   0.30786   0.00000   0.04800
O1   0.24723  -0.10292   0.35868   1.00000
O2   0.06229  -0.41627   0.34908   1.00000
O3  -0.17321  -0.31005   0.35851   1.00000
O4   0.04305  -0.24824   0.00000   1.00000
O5   0.12213   0.18479   0.00000   1.00000
O6   0.16474  -0.07956   0.00000   1.00000
O-H1   0.00000   0.00000   0.25000   0.77000
O-H2   0.00000   0.00000   0.00000   0.08000
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 0.00545 0.00574 0.00772 0.00000 0.00000 -0.00023
Fe1 0.00545 0.00574 0.00772 0.00000 0.00000 -0.00023
Al1 0.00618 0.00445 0.00441 0.00134 0.00000 0.00000
Si2 0.00456 0.00469 0.00349 0.00000 0.00000 0.00000
Al2 0.00456 0.00469 0.00349 0.00000 0.00000 0.00000
Si3 0.00456 0.00363 0.00410 0.00008 0.00000 0.00000
Si4 0.00486 0.00397 0.00433 -0.00059 0.00000 0.00000
Al5 0.00486 0.00473 0.00468 0.00050 0.00000 0.00000
Si5 0.00486 0.00473 0.00468 0.00050 0.00000 0.00000
O1 0.01295 0.00736 0.00759 -0.00092 0.00242 -0.00119
O2 0.00868 0.01057 0.00817 -0.00084 0.00089 -0.00262
O3 0.01118 0.00923 0.00817 0.00101 -0.00242 -0.00216
O4 0.00780 0.01597 0.01496 -0.00126 0.00000 0.00000
O5 0.01015 0.01133 0.01668 0.00529 0.00000 0.00000
O6 0.01501 0.00607 0.01708 -0.00218 0.00000 0.00000
O-H1 0.73584 0.13391 0.05296 0.00000 0.00000 0.00000
O-H2 -0.01472 -0.01913 1.41239 0.01930 0.00000 0.00000