#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9002511.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_9002511
loop_
_publ_author_name
'Merli M'
'Oberti R'
'Caucia F'
'Ungaretti L'
_publ_section_title
;
 Determination of site population in olivine: Warnings on X-ray data
 treatment and refinement
 Sample: F-refinement using CRYSTALS, the "best" model
 Fo92Fa08
;
_journal_name_full               'American Mineralogist'
_journal_page_first              55
_journal_page_last               65
_journal_volume                  86
_journal_year                    2001
_chemical_formula_sum            'Fe0.16 Mg1.84 O4 Si'
_[local]_cod_chemical_formula_sum_orig '(Mg1.84 Fe.16) Si O4'
_chemical_name_mineral           Olivine
_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                   4.7579
_cell_length_b                   10.2151
_cell_length_c                   5.9890
_cell_volume                     291.080
loop_
_symmetry_equiv_pos_as_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_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg1 0.00000 0.00000 0.00000 0.92000
Fe1 0.00000 0.00000 0.00000 0.08000
Mg2 0.99010 0.27760 0.25000 0.92000
Fe2 0.99010 0.27760 0.25000 0.08000
Si 0.42670 0.09430 0.25000 1.00000
O1 0.76590 0.09170 0.25000 1.00000
O2 0.22080 0.44750 0.25000 1.00000
O3 0.27810 0.16330 0.03330 1.00000
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
Mg1 0.00473 0.00639 0.00506 -0.00015 -0.00060 -0.00109
Fe1 0.00473 0.00639 0.00506 -0.00015 -0.00060 -0.00109
Mg2 0.00618 0.00431 0.00596 0.00016 0.00000 0.00000
Fe2 0.00618 0.00431 0.00596 0.00016 0.00000 0.00000
Si 0.00309 0.00374 0.00447 0.00011 0.00000 0.00000
O1 0.00361 0.00651 0.00605 0.00013 0.00000 0.00000
O2 0.00551 0.00385 0.00647 -0.00008 0.00000 0.00000
O3 0.00545 0.00620 0.00573 0.00028 -0.00015 0.00156
_cod_database_code 9002511