#------------------------------------------------------------------------------
#$Date: 2024-05-29 17:00:33 +0300 (Wed, 29 May 2024) $
#$Revision: 292100 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/74/9017492.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_9017492
loop_
_publ_author_name
'Heuer, M.'
_publ_section_title
;
 The determination of site occupancies using a new strategy in Rietveld refinements
 Note: results of the conventional refinement on single-crystal data
;
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              271
_journal_page_last               279
_journal_volume                  34
_journal_year                    2001
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Fe0.23 Mg1.77 O4 Si'
_chemical_name_mineral           Forsterite
_space_group_IT_number           62
_space_group_name_Hall           '-P 2c 2ab'
_space_group_name_H-M_alt        'P b n m'
_symmetry_space_group_name_H-M   'P b n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   4.762
_cell_length_b                   10.235
_cell_length_c                   5.998
_cell_formula_units_Z            4
_cell_volume                     292.337
_database_code_amcsd             0020682
_exptl_crystal_density_diffrn    3.362
_cod_data_source_file            inputs/fixed/downloads/15/15762.cif
_cod_data_source_block           15762
_cod_original_formula_sum        '(Mg1.77 Fe.23) Si O4'
_cod_database_code               9017492
loop_
_space_group_symop_operation_xyz
x,y,z
x,y,1/2-z
-x,-y,1/2+z
1/2+x,1/2-y,1/2+z
1/2-x,1/2+y,1/2-z
1/2-x,1/2+y,z
1/2+x,1/2-y,-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
MgM1 0.00937 0.01230 0.00944 0.00000 0.00000 0.00000
FeM1 0.00937 0.01230 0.00944 0.00000 0.00000 0.00000
MgM2 0.01074 0.00982 0.01015 0.00025 0.00000 0.00000
FeM2 0.01074 0.00982 0.01015 0.00025 0.00000 0.00000
Si 0.00757 0.00966 0.00895 0.00000 0.00000 0.00000
O1 0.00790 0.01210 0.01020 0.00020 0.00000 0.00000
O2 0.00980 0.00930 0.01090 0.00000 0.00000 0.00000
O3 0.00980 0.01220 0.01010 -0.00010 -0.00030 0.00165
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
MgM1 0.00000 0.00000 0.00000 0.88100 0.01037
FeM1 0.00000 0.00000 0.00000 0.11900 0.01037
MgM2 0.98952 0.27772 0.25000 0.88900 0.01023
FeM2 0.98952 0.27772 0.25000 0.11100 0.01023
Si 0.42700 0.09441 0.25000 1.00000 0.00873
O1 0.76590 0.09158 0.25000 1.00000 0.01008
O2 0.22060 0.44799 0.25000 1.00000 0.01002
O3 0.27844 0.16333 0.03345 1.00000 0.01066
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0020682
