#------------------------------------------------------------------------------
#$Date: 2010-06-10 17:11:07 +0200 (Thu, 10 Jun 2010) $
#$Revision: 1210 $
#$URL: svn://www.crystallography.net/cod/cif/9/9000241.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_9000241
loop_
_publ_author_name
'Clark, J. R.'
'Ross, M.'
'Appleman, D. E.'
_publ_section_title
;
 Crystal chemistry of a lunar pigeonite
 class b data refinement
;
_journal_name_full               'American Mineralogist'
_journal_page_first              888
_journal_page_last               908
_journal_volume                  56
_journal_year                    1971
_chemical_formula_sum            'Fe0.46 Mg0.54 O3 Si'
_chemical_name_mineral           Pigeonite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 108.71
_cell_angle_gamma                90
_cell_length_a                   9.678
_cell_length_b                   8.905
_cell_length_c                   5.227
_cell_volume                     426.671
_exptl_crystal_density_diffrn    3.577
_[local]_cod_chemical_formula_sum_orig '(Mg.54 Fe.46) Si O3'
_cod_database_code               9000241
_amcsd_database_code             AMCSD#0000247
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/2-y,1/2+z
-x,1/2+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
Mg2 0.00724 0.00723 0.00472 0.00124 0.00138 0.00089
Fe2 0.00724 0.00723 0.00472 0.00124 0.00138 0.00089
O3A 0.00936 0.02169 0.01180 0.00000 0.00368 0.00737
O3B 0.00936 0.01768 0.01366 0.00289 0.00506 0.00581
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
Mg1 0.25060 0.65480 0.23000 0.67000 0.00697
Fe1 0.25060 0.65480 0.23000 0.33000 0.00697
Mg2 0.25640 0.01670 0.22460 0.41000 0.00646
Fe2 0.25640 0.01670 0.22460 0.59000 0.00646
SiA 0.04340 0.33990 0.28440 1.00000 0.00507
SiB 0.55200 0.83640 0.23680 1.00000 0.00431
O1A 0.86840 0.33730 0.17400 1.00000 0.00722
O1B 0.37550 0.83570 0.12960 1.00000 0.00545
O2A 0.12310 0.49770 0.33120 1.00000 0.00988
O2B 0.63140 0.98500 0.38140 1.00000 0.00747
O3A 0.10480 0.26830 0.59170 1.00000 0.01418
O3B 0.60450 0.70470 0.47070 1.00000 0.01330