#------------------------------------------------------------------------------
#$Date: 2024-04-25 17:59:02 +0300 (Thu, 25 Apr 2024) $
#$Revision: 291351 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/25/9002529.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9002529
loop_
_publ_author_name
'Malcherek, T.'
'Domeneghetti, M. C.'
'Tazzoli, V.'
'Ottolini, L.'
'McCammon, C. A.'
'Carpenter, M. A.'
_publ_section_title
;
 Structural properties of ferromagnesian cordierites
 Sample: 111249, Cerro del Hoyazo, Spain, T = 900 C, t = 24 h
;
_journal_name_full               'American Mineralogist'
_journal_page_first              66
_journal_page_last               79
_journal_volume                  86
_journal_year                    2001
_chemical_formula_sum            'Al3.982 Fe1.03 Mg0.988 Na0.037 O18 Si5'
_chemical_name_mineral           Cordierite
_space_group_IT_number           66
_symmetry_space_group_name_Hall  '-C 2 2c'
_symmetry_space_group_name_H-M   'C c c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   17.172
_cell_length_b                   9.7660
_cell_length_c                   9.3142
_cell_formula_units_Z            4
_cell_volume                     1562.008
_database_code_amcsd             0002618
_diffrn_ambient_temperature      1173.15
_exptl_crystal_density_diffrn    2.629
_cod_original_formula_sum        'Mg.988 Fe1.03 Al3.982 Si5 O18 Na.037'
_cod_database_code               9002529
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_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0002618
