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#$Date: 2015-10-10 08:46:45 +0300 (Sat, 10 Oct 2015) $
#$Revision: 165269 $
#$URL: svn://www.crystallography.net/cod/cif/1/53/72/1537231.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_1537231
loop_
_publ_author_name
'Ganguly, J.'
'Ghose, S.'
_publ_section_title
;
 Aluminous orthopyroxene: Order-disorder, thermodynamic properties, and
 petrologic implications
;
_journal_name_full
'Contributions to Mineralogy and Petrology (23,1969-)'
_journal_page_first              375
_journal_page_last               385
_journal_volume                  69
_journal_year                    1979
_chemical_formula_sum            'Al0.088 Mg0.956 O3 Si0.956'
_chemical_name_systematic        '(Mg0.956 Al0.044) (Al0.044 Si0.956 O3)'
_space_group_IT_number           61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   18.1991
_cell_length_b                   8.78
_cell_length_c                   5.1666
_cell_volume                     825.561
_citation_journal_id_ASTM        CMPEAP
_cod_data_source_file            Ganguly_CMPEAP_1979_329.cif
_cod_data_source_block           Al0.088Mg0.956O3Si0.956
_cod_original_cell_volume        825.5612
_cod_database_code               1537231
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,-y,z+1/2
x+1/2,-y+1/2,-z
-x,y+1/2,-z+1/2
-x,-y,-z
x-1/2,y,-z-1/2
-x-1/2,y-1/2,z
x,-y-1/2,z-1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
O3 O-2 0.31103 0.50374 0.03997 1 0.0
Al2 Al+3 0.37805 0.4853 0.35447 0.026 0.0
Mg2 Mg+2 0.37805 0.4853 0.35447 0.974 0.0
Al3 Al+3 0.47324 0.33709 0.80315 0.088 0.0
Mg1 Mg+2 0.37604 0.65405 0.86201 0.938 0.0
Si1 Si+4 0.27147 0.34183 0.04734 1 0.0
O6 O-2 0.44707 0.19224 0.61062 1 0.0
Al1 Al+3 0.37604 0.65405 0.86201 0.062 0.0
Si2 Si+4 0.47324 0.33709 0.80315 0.912 0.0
O2 O-2 0.56296 0.33908 0.80462 1 0.0
O4 O-2 0.43273 0.48397 0.68801 1 0.0
O1 O-2 0.18295 0.33987 0.03312 1 0.0
O5 O-2 0.30282 0.22248 -0.17104 1 0.0
