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#$Date: 2024-04-25 17:59:02 +0300 (Thu, 25 Apr 2024) $
#$Revision: 291351 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/54/9005443.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_9005443
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: RO2
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              293
_journal_page_last               314
_journal_volume                  12
_journal_year                    2000
_chemical_formula_sum            'Al3.985 Fe0.875 H4 Mg1.12 O14 Si2'
_chemical_name_mineral           Chloritoid
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 101.4
_cell_angle_gamma                90
_cell_length_a                   9.451
_cell_length_b                   5.4674
_cell_length_c                   18.159
_cell_formula_units_Z            4
_cell_volume                     919.807
_database_code_amcsd             0006829
_exptl_crystal_density_diffrn    3.378
_cod_original_formula_sum        'Al3.985 Fe.875 Mg1.12 Si2 (O14 H4)'
_cod_database_code               9005443
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,-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 0.98500
FeM1A 0.25000 0.25000 0.00000 0.01500
AlM2A 0.00000 0.42610 0.25000 1.00000
FeM1B 0.08500 0.74010 0.00340 0.43000
MgM1B 0.08500 0.74010 0.00340 0.56000
AlM2B1 0.25330 0.65240 0.24850 1.00000
SiT 0.46690 0.40360 0.16020 1.00000
O-H1A 0.11460 0.39870 0.05400 1.00000
O-H1B 0.26160 0.93460 0.04610 1.00000
O1C 0.43210 0.41350 0.06810 1.00000
O2A 0.39660 0.16890 0.19630 1.00000
O2B 0.39700 0.63820 0.19650 1.00000
O2C 0.14180 0.89100 0.19150 1.00000
O2D 0.14810 0.41450 0.19900 1.00000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0006829