#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/12/9001222.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_9001222
loop_
_publ_author_name
'Alexander, V. D.'
_publ_section_title
;
 Iron distribution in staurolite at room and low temperatures
 sample at low temperature (liquid N2)
;
_journal_name_full               'American Mineralogist'
_journal_page_first              610
_journal_page_last               619
_journal_volume                  74
_journal_year                    1989
_chemical_formula_sum
'Al4.499 Fe0.581 H Mg0.233 Mn0.02 O12 Si1.804 Ti0.022 Zn0.163'
_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                 90.39
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.871
_cell_length_b                   16.587
_cell_length_c                   5.661
_cell_volume                     739.062
_database_code_amcsd             0001246
_exptl_crystal_density_diffrn    3.738
_cod_original_formula_sum
'Al4.499 Ti.022 Zn.163 Mg.233 Fe.581 Si1.804 Mn.02 O12 H'
_cod_database_code               9001222
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_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Al 0.01290 0.00480 0.01370 0.00000 -0.00030 0.00000
Ti 0.01290 0.00480 0.01370 0.00000 -0.00030 0.00000
Zn 0.01290 0.00480 0.01370 0.00000 -0.00030 0.00000
Mg 0.01290 0.00480 0.01370 0.00000 -0.00030 0.00000
Fe 0.01290 0.00480 0.01370 0.00000 -0.00030 0.00000
Si 0.00310 0.00560 0.00310 -0.00010 0.00000 0.00000
Al 0.00310 0.00560 0.00310 -0.00010 0.00000 0.00000
Al1A 0.00170 0.00350 0.00030 0.00000 0.00000 0.00000
Al1B 0.00280 0.00440 0.00110 0.00000 0.00030 0.00000
Al2 0.00270 0.00480 0.00370 0.00000 0.00000 0.00010
Al3A 0.00790 0.00670 0.00790 0.00000 0.00230 0.00000
Fe3A 0.00790 0.00670 0.00790 0.00000 0.00230 0.00000
Al3B 0.00430 0.00460 0.00670 0.00000 -0.00210 0.00000
Fe3B 0.00430 0.00460 0.00670 0.00000 -0.00210 0.00000
O1A 0.01070 0.00690 0.00570 0.00000 0.00170 0.00000
O-H1B 0.01300 0.00780 0.00640 0.00000 0.00020 0.00000
O2A 0.00510 0.00740 0.00530 0.00050 -0.00030 0.00000
O2B 0.00600 0.00680 0.00480 -0.00020 0.00050 0.00040
O3 0.00570 0.00870 0.00970 0.00040 -0.00040 0.00000
O4 0.00560 0.00690 0.00500 0.00050 -0.00020 0.00020
O5 0.00400 0.00800 0.00330 -0.00140 -0.00040 -0.00030
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
Al 0.39010 0.00000 0.24720 0.01800 ?
Ti 0.39010 0.00000 0.24720 0.02200 ?
Zn 0.39010 0.00000 0.24720 0.16300 ?
Mg 0.39010 0.00000 0.24720 0.23300 ?
Fe 0.39010 0.00000 0.24720 0.53500 ?
Si 0.13420 0.16620 0.24820 0.90200 ?
Al 0.13420 0.16620 0.24820 0.09800 ?
Al1A 0.50000 0.17510 0.00000 0.95000 ?
Al1B 0.50000 0.17490 0.50000 0.96000 ?
Al2 0.26270 0.41040 0.25180 0.97000 ?
Al3A 0.00000 0.00000 0.00000 0.57200 ?
Fe3A 0.00000 0.00000 0.00000 0.04800 ?
Al3B 0.00000 0.00000 0.50000 0.29800 ?
Fe3B 0.00000 0.00000 0.50000 0.02300 ?
Mn1 0.50000 0.00000 0.00000 0.02500 0.00100
Fe1 0.50000 0.00000 0.00000 0.01500 0.00100
Mn2 0.50000 0.00000 0.50000 0.01500 0.01760
Fe2 0.50000 0.00000 0.50000 0.00500 0.01760
O1A 0.23320 0.00000 0.96280 1.00000 ?
O-H1B 0.23610 0.00000 0.53390 1.00000 ?
O2A 0.25590 0.16140 0.01500 1.00000 ?
O2B 0.25470 0.16090 0.48370 1.00000 ?
O3 0.00160 0.08890 0.24460 1.00000 ?
O4 0.02170 0.24920 0.24920 1.00000 ?
O5 0.52700 0.09960 0.24960 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
;
2024-08-02T12:19:59+03:00
;Changed the following '_atom_site_aniso_label' values:
'OH1B' -> 'O-H1B'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0001246