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#$Date: 2024-05-02 13:48:35 +0300 (Thu, 02 May 2024) $
#$Revision: 291455 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/69/9006909.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_9006909
loop_
_publ_author_name
'Koch-Muller M'
'Kahlenberg, V.'
'Schmidt, C.'
'Wirth, R.'
_publ_section_title
;
 Location of OH groups and oxidation processes in triclinic chloritoid
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              703
_journal_page_last               712
_journal_paper_doi               10.1007/s002690000114
_journal_volume                  27
_journal_year                    2000
_chemical_formula_sum            'Al3.844 Fe0.857 H4 Mg0.598 Mn0.701 O14 Si2'
_chemical_name_mineral           Chloritoid
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                83.53
_cell_angle_beta                 76.68
_cell_angle_gamma                60.06
_cell_length_a                   5.4744
_cell_length_b                   5.4766
_cell_length_c                   9.1505
_cell_formula_units_Z            1
_cell_volume                     231.335
_database_code_amcsd             0008491
_exptl_crystal_density_diffrn    3.509
_cod_original_formula_sum        'Al3.844 Fe.857 Mn.701 Mg.598 Si2 (O14 H4)'
_cod_database_code               9006909
loop_
_space_group_symop_operation_xyz
x,y,z
-x,-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
AlM1A 0.00000 0.00000 0.00000 0.84400 0.00900
FeM1A 0.00000 0.00000 0.00000 0.15600 0.00900
AlM2A 0.00000 0.50000 0.50000 1.00000 0.00400
FeM1B 0.33040 -0.66220 -0.00120 0.35050 0.00900
MnM1B 0.33040 -0.66220 -0.00120 0.35050 0.00900
MgM1B 0.33040 -0.66220 -0.00120 0.29900 0.00900
AlM2B1 0.00000 0.00000 0.50000 1.00000 0.00400
AlM2B2 0.50000 0.50000 0.50000 1.00000 0.00500
SiT 0.42720 -0.00010 -0.31270 1.00000 0.00500
O1A 0.02840 -0.30460 -0.10650 1.00000 0.01200
H1A 0.02840 -0.30460 -0.10650 1.00000 0.01200
O1B 0.72340 -0.69540 -0.10120 1.00000 0.01300
H1B 0.72340 -0.69540 -0.10120 1.00000 0.01300
O1C 0.35290 0.00130 -0.12800 1.00000 0.00900
O2A 0.12630 0.16190 -0.37600 1.00000 0.00500
O2B 0.61510 -0.32520 -0.37560 1.00000 0.00400
O2C 0.61420 -0.83730 -0.37470 1.00000 0.00400
O2D 0.13000 -0.33250 -0.40420 1.00000 0.00500
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0008491
