#------------------------------------------------------------------------------
#$Date: 2024-08-07 20:09:39 +0300 (Wed, 07 Aug 2024) $
#$Revision: 294031 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/10/9001036.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_9001036
loop_
_publ_author_name
'Bringhurst, K. N.'
'Griffen, D. T.'
_publ_section_title
;Staurolite-lusakite series. II. Crystal structure and optical properties of a
 cobaltoan staurolite Note: a-cell parameter corrected by Griffen, Aug 2001.
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1466
_journal_page_last               1472
_journal_volume                  71
_journal_year                    1986
_chemical_formula_sum
'Al4.486 Co0.138 Fe0.513 H Mg0.308 Mn0.01 O12 Si1.864 Ti0.032 Zn0.01'
_chemical_name_mineral           Staurolite
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.04
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.872
_cell_length_b                   16.608
_cell_length_c                   5.648
_cell_volume                     738.409
_database_code_amcsd             0001058
_exptl_crystal_density_diffrn    3.719
_cod_original_formula_sum
'Fe.513 Al4.486 Co.138 Ti.032 Zn.01 Si1.864 Mg.308 Mn.01 (O12 H)'
_cod_database_code               9001036
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
-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
Fe 0.39090 0.00000 0.24950 0.40800 ?
Al1 0.39090 0.00000 0.24950 0.36000 ?
Co 0.39090 0.00000 0.24950 0.13800 ?
Ti 0.39090 0.00000 0.24950 0.03200 ?
Zn 0.39090 0.00000 0.24950 0.01000 ?
Si 0.13420 0.16630 0.24960 0.93200 ?
Al3 0.13420 0.16630 0.24960 0.05500 ?
Al1A 0.50000 0.17470 0.00000 0.88800 ?
Mg1A 0.50000 0.17470 0.00000 0.08000 ?
Al1B 0.50000 0.17470 0.50000 0.88800 ?
Mg1B 0.50000 0.17470 0.50000 0.07800 ?
Al2 0.26330 0.41030 0.25040 1.00000 ?
Al3A 0.00000 0.00000 0.00000 0.28000 ?
Mg3A 0.00000 0.00000 0.00000 0.15000 ?
Fe3A 0.00000 0.00000 0.00000 0.05000 ?
Al3B 0.00000 0.00000 0.50000 0.20000 ?
Mg3B 0.00000 0.00000 0.50000 0.15000 ?
Fe3B 0.00000 0.00000 0.50000 0.05000 ?
FeU1 0.50000 0.00000 0.00000 0.06000 0.01350
MnU1 0.50000 0.00000 0.00000 0.01000 0.01350
FeU2 0.50000 0.00000 0.50000 0.05000 0.01170
MnU2 0.50000 0.00000 0.50000 0.01000 0.01170
O-H1A 0.23450 0.00000 0.96420 1.00000 ?
O1B 0.23510 0.00000 0.53560 1.00000 ?
O2A 0.25500 0.16140 0.01520 1.00000 ?
O2B 0.25470 0.16140 0.48390 1.00000 ?
O3 0.00150 0.08910 0.24880 1.00000 ?
O4 0.02110 0.24930 0.24980 1.00000 ?
O5 0.52710 0.09930 0.24990 1.00000 ?
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1
;cod-tools version 3.10.1
Id: cif_fix_AMCSD_aniso_labels 10200 2024-08-01 14:09:44Z saulius
;
2024-08-02T12:19:54+03:00
;Changed the following '_atom_site_aniso_label' values:
'OH1A' -> 'O-H1A'
;
2
;cod-tools version 3.10.1
Id: cif_fix_AMCSD_atom_labels 10224 2024-08-07 11:09:31Z saulius
;
2024-08-07T19:38:08+03:00
;Changed the following '_atom_site_label' values:
the first duplicated label 'Al'  converted to 'Al1'
duplicated label 'Al' at index 6 converted to 'Al3'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0001058
