#------------------------------------------------------------------------------
#$Date: 2024-04-25 16:59:02 +0200 (Thu 25 de Apr de 2024) $
#$Revision: 291351 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/58/9005856.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_9005856
loop_
_publ_author_name
'McCormick, T. C.'
'Smyth, J. R.'
'Lofgren, G. E.'
_publ_section_title
;
 Site occupancies of minor elements in synthetic olivines as
 determined by channeling-enhanced X-ray emission
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              368
_journal_page_last               372
_journal_paper_doi               10.1007/BF00309812
_journal_volume                  14
_journal_year                    1987
_chemical_compound_source        'sample from San Carlos, Arizona'
_chemical_formula_sum            'Fe0.19 Mg1.81 O4 Si'
_chemical_name_mineral           Olivine
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2c 2ab'
_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                   4.7641
_cell_length_b                   10.2269
_cell_length_c                   5.9952
_cell_formula_units_Z            4
_cell_volume                     292.098
_database_code_amcsd             0007438
_exptl_crystal_density_diffrn    3.336
_cod_original_formula_sum        '(Fe.19 Mg1.81) Si O4'
_cod_database_code               9005856
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
FeM1 0.00402 0.00646 0.00422 0.00002 -0.00054 -0.00124
MgM1 0.00402 0.00646 0.00422 0.00002 -0.00054 -0.00124
FeM2 0.00563 0.00434 0.00506 0.00027 0.00000 0.00000
MgM2 0.00563 0.00434 0.00506 0.00027 0.00000 0.00000
Si 0.00230 0.00366 0.00351 0.00010 0.00000 0.00000
O1 0.00310 0.00694 0.00528 0.00054 0.00000 0.00000
O2 0.00506 0.00392 0.00619 0.00010 0.00000 0.00000
O3 0.00460 0.00636 0.00546 0.00000 -0.00029 0.00149
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
FeM1 0.00000 0.00000 0.00000 0.09700
MgM1 0.00000 0.00000 0.00000 0.90300
FeM2 0.99000 0.27770 0.25000 0.09300
MgM2 0.99000 0.27770 0.25000 0.90700
Si 0.42649 0.09432 0.25000 1.00000
O1 0.76610 0.09172 0.25000 1.00000
O2 0.22060 0.44764 0.25000 1.00000
O3 0.27830 0.16309 0.03370 1.00000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0007438
