#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/55/9005574.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_9005574
loop_
_publ_author_name
'Chopin, C.'
'Goffe, B.'
'Ungaretti, L.'
'Oberti, R.'
_publ_section_title
;Magnesiostaurolite and zincostaurolite: mineral description with a
 petrogenetic and crystal-chemical update
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              167
_journal_page_last               176
_journal_paper_doi               10.1127/0935-1221/2003/0015-0167
_journal_volume                  15
_journal_year                    2003
_chemical_formula_sum
'Al4.483 Fe0.082 H0.918 Li0.127 Mg0.047 O12 Si2 Ti0.005 Zn0.613'
_chemical_name_mineral           Zincostaurolite
_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                 90.00
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.853
_cell_length_b                   16.534
_cell_length_c                   5.639
_cell_volume                     732.176
_database_code_amcsd             0006962
_exptl_crystal_density_diffrn    3.783
_cod_original_formula_sum
'Al4.483 Ti.005 Mg.047 Fe.082 Si2 Zn.613 Li.127 O12 H.918'
_cod_database_code               9005574
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
AlM1A 0.50000 0.17360 0.00000 1.00000 0.00646
AlM1B 0.50000 0.17360 0.50000 1.00000 0.00684
AlM2 0.26330 0.41040 0.25020 0.99750 0.00785
TiM2 0.26330 0.41040 0.25020 0.00250 0.00785
AlM3A 0.00000 0.00000 0.00000 0.48750 0.00608
MgM3A 0.00000 0.00000 0.00000 0.02250 0.00608
AlM3B 0.00000 0.00000 0.50000 0.48750 0.00494
MgM3B 0.00000 0.00000 0.50000 0.02250 0.00494
FeM4A 0.50000 0.00000 0.00000 0.03250 0.00608
MgM4A 0.50000 0.00000 0.00000 0.02500 0.00608
FeM4B 0.50000 0.00000 0.50000 0.03250 0.01216
MgM4B 0.50000 0.00000 0.50000 0.02500 0.01216
SiT1 0.13410 0.16650 0.25000 1.00000 0.00545
ZnT2 0.38910 0.00000 0.24960 0.61250 0.01317
LiT2 0.38910 0.00000 0.24960 0.12750 0.01317
FeT2 0.38910 0.00000 0.24960 0.05000 0.01317
O-H1A 0.23370 0.00000 0.96700 0.45875 0.00899
O1A 0.23370 0.00000 0.96700 0.54125 0.00899
O-H1B 0.23420 0.00000 0.53210 0.45875 0.00861
O1B 0.23420 0.00000 0.53210 0.54125 0.00861
O2A 0.25510 0.16160 0.01530 1.00000 0.00671
O2B 0.25520 0.16170 0.48480 1.00000 0.00697
O3 0.00180 0.08900 0.24930 1.00000 0.00887
O4 0.02140 0.24980 0.25000 1.00000 0.00633
O5 0.52710 0.09880 0.25020 1.00000 0.00659
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
;
2024-08-02T12:20:59+03:00
;Changed the following '_atom_site_aniso_label' values:
'OH1A' -> 'O-H1A'
'OH1B' -> 'O-H1B'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0006962
