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#$Date: 2024-05-02 13:48:35 +0300 (Thu, 02 May 2024) $
#$Revision: 291455 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/70/9007046.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_9007046
loop_
_publ_author_name
'Lottermoser, W.'
'Steiner, K.'
'Grodzicki, M.'
'Jiang, K.'
'Scharfetter, G.'
'Bats, J. W.'
'Redhammer, G. J.'
'Treutmann, W.'
'Hosoya, S.'
'Amthauer, G.'
_publ_section_title
;
 The electric field gradient in synthetic fayalite alpha-Fe2SiO4
 at moderate temperatures
 Sample: T = 153 K
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              112
_journal_page_last               121
_journal_paper_doi               10.1007/s00269-001-0226-2
_journal_volume                  29
_journal_year                    2002
_chemical_formula_sum            'Fe2 O4 Si'
_chemical_name_mineral           Fayalite
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   10.4597
_cell_length_b                   6.0818
_cell_length_c                   4.8150
_cell_formula_units_Z            4
_cell_volume                     306.300
_database_code_amcsd             0008631
_diffrn_ambient_temperature      153
_exptl_crystal_density_diffrn    4.419
_cod_original_formula_sum        'Fe2 Si O4'
_cod_database_code               9007046
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,z
-x,1/2+y,-z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2-z
1/2+x,y,1/2-z
1/2-x,-y,1/2+z
-x,-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
Fe1 0.00530 0.00350 0.00380 -0.00080 0.00010 -0.00030
Fe2 0.00390 0.00320 0.00500 0.00000 0.00000 0.00000
Si 0.00380 0.00310 0.00370 0.00000 0.00020 0.00000
O1 0.00600 0.00500 0.00420 0.00000 0.00030 0.00000
O2 0.00400 0.00500 0.00570 0.00000 -0.00010 0.00000
O3 0.00620 0.00390 0.00590 0.00100 0.00020 -0.00040
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Fe1 0.00000 0.00000 0.00000 0.00420
Fe2 0.28003 0.25000 0.98599 0.00400
Si 0.09745 0.25000 0.43085 0.00350
O1 0.09174 0.25000 0.76800 0.00510
O2 -0.04688 0.25000 0.29110 0.00490
O3 0.16580 0.03601 0.28842 0.00530
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0008631
