#------------------------------------------------------------------------------
#$Date: 2024-04-18 17:56:43 +0200 (jue 18 de abr de 2024) $
#$Revision: 291269 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/07/9000773.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_9000773
loop_
_publ_author_name
'Hanscom, R.'
_publ_section_title
;
 The structure of triclinic chloritoid and chloritoid polymorphism
;
_journal_name_full               'American Mineralogist'
_journal_page_first              534
_journal_page_last               539
_journal_volume                  65
_journal_year                    1980
_chemical_formula_sum            'Al3.84 Fe1.93 Mg0.15 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                97.05
_cell_angle_beta                 101.56
_cell_angle_gamma                90.10
_cell_length_a                   9.460
_cell_length_b                   5.500
_cell_length_c                   9.150
_cell_formula_units_Z            2
_cell_volume                     462.721
_database_code_amcsd             0000786
_exptl_crystal_density_diffrn    3.554
_cod_original_formula_sum        'Al3.84 Fe1.93 Mg.15 Si2 O14'
_cod_database_code               9000773
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
_atom_site_U_iso_or_equiv
Al1a 0.25000 0.25000 0.00000 0.84000 0.01368
Fe1a 0.25000 0.25000 0.00000 0.16000 0.01368
Al2a 0.00000 0.50000 0.50000 1.00000 0.00747
Fe1b 0.08370 0.74700 0.00180 0.88500 0.00937
Mg1b 0.08370 0.74700 0.00180 0.07500 0.00937
Al2b1 0.25000 0.25000 0.50000 1.00000 0.00849
Al2b2 0.25000 0.75000 0.50000 1.00000 0.00912
Si 0.46200 0.46430 0.31350 1.00000 0.00912
O1a 0.10930 0.41420 0.10620 1.00000 0.01482
O1b 0.26550 0.96150 0.10270 1.00000 0.01456
O1c 0.42040 0.42170 0.12640 1.00000 0.01507
O2a 0.39420 0.23160 0.37590 1.00000 0.00925
O2b 0.39390 0.71860 0.37500 1.00000 0.00963
O2c 0.13510 0.97530 0.37370 1.00000 0.00925
O2d 0.14860 0.48110 0.40130 1.00000 0.01064
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0000786
