#------------------------------------------------------------------------------
#$Date: 2016-01-29 09:47:49 +0100 (vie 29 de ene de 2016) $
#$Revision: 175280 $
#$URL: svn://www.crystallography.net/cod/cif/1/52/67/1526737.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_1526737
loop_
_publ_author_name
'Takeda, H.'
_publ_section_title
;
 Crystallographic Studies of Coexisting Aluminan Orthopyroxene and Augite
 of High-Pressure Origin
;
_journal_issue                   29
_journal_name_full               'Journal of Geophysical Research'
_journal_page_first              5798
_journal_page_last               5811
_journal_paper_doi               10.1029/JB077i029p05798
_journal_volume                  77
_journal_year                    1972
_chemical_formula_sum            'Al0.42 Ca0.818 Fe0.269 Mg0.792 O6 Si1.731'
_chemical_name_systematic
;
Ca.818 Mg.792 Fe.183 Fe.086 Al.151 Al.269 Si1.731 O6
;
_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                 106.52
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.707
_cell_length_b                   8.858
_cell_length_c                   5.274
_cell_volume                     434.763
_citation_journal_id_ASTM        JGREA2
_cod_data_source_file            Takeda_JGREA2_1972_826.cif
_cod_data_source_block           Al0.42Ca0.818Fe0.269Mg0.792O6Si1.731
_cod_original_cell_volume        434.7633
_cod_database_code               1526737
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,-z+1/2
-x,-y,-z
x,-y,z-1/2
x+1/2,y+1/2,z
-x+1/2,y+1/2,-z+1/2
-x+1/2,-y+1/2,-z
x+1/2,-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
Fe3 Fe+3 0 0.90614 0.25 0.09 0.0
Al2 Al+3 0.28895 0.09269 0.2323 0.135 0.0
O3 O-2 0.3525 0.019 -0.0026 1 0.0
Fe1 Fe+2 0 0.90614 0.25 0.09 0.0
Ca1 Ca+2 0 0.29747 0.25 0.8 0.0
Si1 Si+4 0.28895 0.09269 0.2323 0.865 0.0
O1 O-2 0.1145 0.0868 0.1394 1 0.0
Fe2 Fe+2 0 0.29747 0.25 0.09 0.0
Al1 Al+3 0 0.90614 0.25 0.14 0.0
Mg1 Mg+2 0 0.90614 0.25 0.68 0.0
Mg2 Mg+2 0 0.29747 0.25 0.11 0.0
O2 O-2 0.3638 0.2529 0.3245 1 0.0
