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#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9009664.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_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'
_[local]_cod_chemical_formula_sum_orig 'Ca Mg.74 Fe.25 Si2 O6'
_chemical_name_mineral           Augite
_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
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
_cod_database_code 9009664