#------------------------------------------------------------------------------
#$Date: 2010-04-10 21:37:29 +0300 (Sat, 10 Apr 2010) $
#$Revision: 1071 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9006824.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_9006824
loop_
_publ_author_name
'Tsukimura, K.'
'Sasaki, S.'
_publ_section_title
;
 Determination of cation distribution in (Co,Ni,Zn)2Si04 olivine
 by synchrotron X-ray diffraction
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              234
_journal_page_last               241
_journal_volume                  27
_journal_year                    2000
_chemical_formula_sum            'Co0.754 Ni0.792 O4 Si Zn0.454'
_chemical_name_mineral           (Co.377Ni.396Zn.227)2SiO4
_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                   4.7564
_cell_length_b                   10.2283
_cell_length_c                   5.9696
_cell_volume                     290.420
_exptl_crystal_density_diffrn    4.864
_[local]_cod_data_source_file    cifdata.txt
_[local]_cod_data_source_block   'global_7949'
_[local]_cod_chemical_formula_sum_orig '(Co.754 Ni.792 Zn.454) Si O4'
_cod_database_code               9006824
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
_atom_site_U_iso_or_equiv
CoM1 0.00000 0.00000 0.00000 0.33400 0.00570
NiM1 0.00000 0.00000 0.00000 0.53900 0.00570
ZnM1 0.00000 0.00000 0.00000 0.12700 0.00570
CoM2 0.98921 0.27662 0.25000 0.42000 0.00610
NiM2 0.98921 0.27662 0.25000 0.25300 0.00610
ZnM2 0.98921 0.27662 0.25000 0.32700 0.00610
Si 0.42660 0.09434 0.25000 1.00000 0.00460
O1 0.76700 0.09230 0.25000 1.00000 0.00610
O2 0.21790 0.44730 0.25000 1.00000 0.00620
O3 0.27870 0.16260 0.03250 1.00000 0.00670
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
CoM1 0.00468 0.00701 0.00553 0.00000 0.00060 -0.00101
NiM1 0.00468 0.00701 0.00553 0.00000 0.00060 -0.00101
ZnM1 0.00468 0.00701 0.00553 0.00000 0.00060 -0.00101
CoM2 0.00626 0.00563 0.00626 -0.00030 0.00000 0.00000
NiM2 0.00626 0.00563 0.00626 -0.00030 0.00000 0.00000
ZnM2 0.00626 0.00563 0.00626 -0.00030 0.00000 0.00000
Si 0.00340 0.00510 0.00540 0.00000 0.00000 0.00000
O1 0.00460 0.00710 0.00640 0.00030 0.00000 0.00000
O2 0.00650 0.00520 0.00690 -0.00020 0.00000 0.00000
O3 0.00610 0.00750 0.00650 0.00010 0.00010 0.00180