#------------------------------------------------------------------------------
#$Date: 2023-03-24 18:37:27 +0200 (Fri, 24 Mar 2023) $
#$Revision: 282053 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/37/9013739.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_9013739
loop_
_publ_author_name
'Hawthorne, F. C.'
'Ungaretti, L.'
'Oberti, R.'
'Caucia, F.'
'Callegari, A.'
_publ_section_title
;The crystal chemistry of staurolite. I. Crystal structure and site
 populations Sample Code: 71-62R/6 Locality: Black Mountains, New Hampshire,
 USA
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              551
_journal_page_last               582
_journal_volume                  31
_journal_year                    1993
_chemical_compound_source        'Black Mountains, New Hampshire, USA'
_chemical_formula_sum            'Al4.507 Fe0.778 Li0.1 Mg0.04 O12 Si1.92'
_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                 90.139
_cell_angle_gamma                90
_cell_length_a                   7.8633
_cell_length_b                   16.6118
_cell_length_c                   5.6505
_cell_volume                     738.086
_database_code_amcsd             0005301
_exptl_crystal_density_diffrn    3.713
_cod_original_formula_sum        'O12 Si1.92 Al4.507 Fe.778 Li.1 Mg.04'
_cod_database_code               9013739
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
O1 0.00877 0.00559 0.01051 0.00000 0.00293 0.00000
O2 0.01096 0.00559 0.01019 0.00000 -0.00090 0.00000
O3 0.00533 0.00559 0.00598 -0.00132 0.00090 -0.00048
O4 0.00564 0.00699 0.00598 0.00132 0.00000 0.00000
O5 0.00470 0.00699 0.01407 0.00000 0.00023 -0.00048
O6 0.00658 0.00559 0.00550 0.00000 0.00023 0.00095
O7 0.00533 0.00559 0.00582 0.00000 0.00023 0.00000
Si1 0.00407 0.00419 0.00518 0.00000 0.00023 0.00000
Al1 0.00407 0.00419 0.00518 0.00000 0.00023 0.00000
Fe1 0.01535 0.00559 0.02248 0.00000 0.00090 0.00000
Li1 0.01535 0.00559 0.02248 0.00000 0.00090 0.00000
Al2 0.01535 0.00559 0.02248 0.00000 0.00090 0.00000
Mg1 0.01535 0.00559 0.02248 0.00000 0.00090 0.00000
Al3 0.00595 0.00559 0.00534 0.00000 0.00023 0.00000
Fe3 0.00595 0.00559 0.00534 0.00000 0.00023 0.00000
Al4 0.00564 0.00559 0.00534 0.00000 0.00068 0.00000
Fe4 0.00564 0.00559 0.00534 0.00000 0.00068 0.00000
Al5 0.00595 0.00559 0.00760 0.00066 0.00023 0.00000
Fe5 0.00595 0.00559 0.00760 0.00066 0.00023 0.00000
Al6 0.00595 0.00559 0.00712 0.00000 0.00203 0.00000
Fe6 0.00595 0.00559 0.00712 0.00000 0.00203 0.00000
Al7 0.00470 0.00419 0.00679 0.00000 -0.00203 0.00000
Fe7 0.00470 0.00419 0.00679 0.00000 -0.00203 0.00000
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
O1 0.23294 0.00000 0.96384 1.00000 ?
O2 0.23517 0.00000 0.53406 1.00000 ?
O3 0.25552 0.16185 0.01478 1.00000 ?
O4 0.25501 0.16141 0.48407 1.00000 ?
O5 0.00210 0.08915 0.24599 1.00000 ?
O6 0.02107 0.24952 0.25030 1.00000 ?
O7 0.52780 0.10008 0.24931 1.00000 ?
Si1 0.13422 0.16631 0.24880 0.96000 ?
Al1 0.13422 0.16631 0.24880 0.04000 ?
Fe1 0.39579 0.00000 0.24935 0.60000 ?
Li1 0.39579 0.00000 0.24935 0.10000 ?
Al2 0.39579 0.00000 0.24935 0.06500 ?
Mg1 0.39579 0.00000 0.24935 0.04000 ?
Al3 0.50000 0.17490 0.00000 0.99000 ?
Fe3 0.50000 0.17490 0.00000 0.01000 ?
Al4 0.50000 0.17434 0.50000 0.99000 ?
Fe4 0.50000 0.17434 0.50000 0.01000 ?
Al5 0.26433 0.41005 0.25136 0.98000 ?
Fe5 0.26458 0.41005 0.25136 0.02000 ?
Al6 0.00000 0.00000 0.00000 0.53000 ?
Fe6 0.00000 0.00000 0.00000 0.02200 ?
Al7 0.00000 0.00000 0.50000 0.31500 ?
Fe7 0.00000 0.00000 0.50000 0.01300 ?
Fe8 0.50000 0.00000 0.00000 0.14000 0.00933
Fe9 0.50000 0.00000 0.50000 0.06000 0.00922