#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/55/9005573.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_9005573
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
'Al4.395 Fe0.04 H0.995 Li0.235 Mg0.758 O12 Si1.99 Ti0.01 Zn0.005'
_chemical_name_mineral           Magnesiostaurolite
_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                 90.007
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.8706
_cell_length_b                   16.5411
_cell_length_c                   5.6323
_cell_volume                     733.260
_database_code_amcsd             0006961
_exptl_crystal_density_diffrn    3.538
_cod_original_formula_sum
'Al4.395 Ti.01 Mg.758 Fe.04 Si1.99 Li.235 Zn.005 O12 H.995'
_cod_database_code               9005573
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 0.17340 0.00000 1.00000 0.00545
AlM1B 0.50000 0.17340 0.50000 1.00000 0.00545
AlM2 0.26410 0.40990 0.25000 0.99500 0.00557
TiM2 0.26410 0.40990 0.25000 0.00500 0.00557
AlM3A 0.00000 0.00000 0.00000 0.39500 0.00621
MgM3A 0.00000 0.00000 0.00000 0.11250 0.00621
AlM3B 0.00000 0.00000 0.50000 0.39500 0.00557
MgM3B 0.00000 0.00000 0.50000 0.11250 0.00557
FeM4A 0.50000 0.00000 0.00000 0.04000 0.01127
MgM4A 0.50000 0.00000 0.00000 0.18000 0.01127
FeM4B 0.50000 0.00000 0.50000 0.04000 0.01545
MgM4B 0.50000 0.00000 0.50000 0.18000 0.01545
SiT1 0.13390 0.16670 0.24940 0.99500 0.00342
AlT1 0.13390 0.16670 0.24940 0.00500 0.00342
MgT2 0.39170 0.00000 0.25090 0.46500 0.01735
LiT2 0.39170 0.00000 0.25090 0.23500 0.01735
ZnT2 0.39170 0.00000 0.25090 0.00500 0.01735
O-H1A 0.23640 0.00000 0.96580 0.49750 0.00963
O1A 0.23640 0.00000 0.96580 0.50250 0.00963
O-H1B 0.23460 0.00000 0.53450 0.49750 0.00823
O1B 0.23460 0.00000 0.53450 0.50250 0.00823
O2A 0.25530 0.16170 0.01400 1.00000 0.00380
O2B 0.25430 0.16180 0.48440 1.00000 0.00431
O3 0.00270 0.08870 0.25020 1.00000 0.00709
O4 0.02060 0.25020 0.25080 1.00000 0.00431
O5 0.52780 0.09790 0.25120 1.00000 0.00469
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 0006961
