#------------------------------------------------------------------------------
#$Date: 2024-04-25 17:59:02 +0300 (Thu, 25 Apr 2024) $
#$Revision: 291351 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/54/9005442.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_9005442
loop_
_publ_author_name
'Koch-Muller M'
'Abs-Wurmbach I'
'Langer, K.'
'Shaw, C.'
'Wirth, R.'
'Gottschalk, M.'
_publ_section_title
;
 Synthetic and natural Fe-Mg chloritoid: structural, spectroscopic and
 thermodynamic studies
 Sample: MKM-97-4
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              293
_journal_page_last               314
_journal_volume                  12
_journal_year                    2000
_chemical_formula_sum            'Al3.983 Fe1.038 H4 Mg0.97 O14 Si2'
_chemical_name_mineral           Chloritoid
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1 (1/2*x+1/2*y,1/2*x-1/2*y,-z)'
_symmetry_space_group_name_H-M   'C -1'
_cell_angle_alpha                96.67
_cell_angle_beta                 101.04
_cell_angle_gamma                90.0
_cell_length_a                   9.467
_cell_length_b                   5.466
_cell_length_c                   9.140
_cell_formula_units_Z            2
_cell_volume                     460.949
_database_code_amcsd             0006828
_exptl_crystal_density_diffrn    3.409
_cod_original_formula_sum        'Al3.983 Fe1.038 Mg.97 Si2 (O14 H4)'
_cod_database_code               9005442
loop_
_space_group_symop_operation_xyz
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
AlM1A 0.25000 0.25000 0.00000 0.98250
FeM1A 0.25000 0.25000 0.00000 0.01750
AlM2A 0.00000 0.50000 0.50000 1.00000
FeM1B 0.08820 0.75010 0.00480 0.51000
MgM1B 0.08820 0.75010 0.00480 0.48500
AlM2B1 0.25000 0.25000 0.50000 1.00000
AlM2B2 0.25000 0.75000 0.50000 1.00000
SiT 0.47480 0.44090 0.31830 1.00000
O-H1A 0.10280 0.41880 0.08800 1.00000
O-H1B 0.26210 0.93110 0.09100 1.00000
O1C 0.43360 0.44380 0.13350 1.00000
O2A 0.38490 0.23060 0.38080 1.00000
O2B 0.39610 0.66820 0.40150 1.00000
O2C 0.13040 0.00550 0.42370 1.00000
O2D 0.14460 0.47750 0.34950 1.00000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0006828
