#------------------------------------------------------------------------------
#$Date: 2013-05-05 17:21:46 +0300 (Sun, 05 May 2013) $
#$Revision: 85285 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/96/9009664.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_9009664
loop_
_publ_author_name
'Gualtieri, A. F.'
_publ_section_title
;
 Accuracy of XRPD QPA using the combined Rietveld-RIR method
 Locality: Napoli, Italy
;
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              267
_journal_page_last               278
_journal_volume                  33
_journal_year                    2000
_chemical_formula_sum            'Ca Fe0.25 Mg0.74 O6 Si2'
_chemical_name_mineral           Augite
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 106.016
_cell_angle_gamma                90
_cell_length_a                   9.7504
_cell_length_b                   8.9015
_cell_length_c                   5.27444
_cell_volume                     440.016
_exptl_crystal_density_diffrn    3.384
_[local]_cod_chemical_formula_sum_orig 'Ca Mg.74 Fe.25 Si2 O6'
_cod_database_code               9009664
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,1/2+z
1/2+x,1/2-y,1/2+z
-x,y,1/2-z
1/2-x,1/2+y,1/2-z
-x,-y,-z
1/2-x,1/2-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
Ca2 0.00000 0.29580 0.25000 1.00000 0.02500
Mg1 0.00000 0.90750 0.25000 0.74000 0.02000
Fe1 0.00000 0.90750 0.25000 0.25000 0.02000
Si 0.29010 0.08500 0.23930 1.00000 0.02400
O1 0.11280 0.09000 0.13190 1.00000 0.02900
O2 0.37200 0.24930 0.33750 1.00000 0.05700
O3 0.34510 0.02220 0.00320 1.00000 0.01500