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#$Date: 2024-04-25 17:59:02 +0300 (Thu, 25 Apr 2024) $
#$Revision: 291351 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/56/9005628.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_9005628
loop_
_publ_author_name
'Merli, M.'
'Camara, F.'
_publ_section_title
;
 Topological analysis of the electron density of the clinopyroxene
 structure by the maximum entropy method: an exploratory study
 Sample: BTS-308 n.13
 Note: Site occupancies are from personal communication with Camara, Dec 2003
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              903
_journal_page_last               911
_journal_paper_doi               10.1127/0935-1221/2003/0015-0903
_journal_volume                  15
_journal_year                    2003
_chemical_compound_source        'in ryodacite, Parana, Brazil'
_chemical_formula_sum
'Al0.033 Ca0.192 Fe0.854 Mg0.911 Mn0.027 Na0.003 O6 Si1.97 Ti0.01'
_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                 108.49
_cell_angle_gamma                90
_cell_length_a                   9.716
_cell_length_b                   8.948
_cell_length_c                   5.250
_cell_formula_units_Z            4
_cell_volume                     432.867
_database_code_amcsd             0007018
_exptl_crystal_density_diffrn    3.556
_cod_original_formula_sum
'Mg.911 Fe.854 Al.033 Mn.027 Ti.01 Na.003 Ca.192 Si1.97 O6'
_cod_database_code               9005628
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,1/2+z
-x,1/2+y,1/2-z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
MgM1 0.25042 0.65468 0.23160 0.76000
Fe2+M1 0.25042 0.65468 0.23160 0.21120
Fe3+M1 0.25042 0.65468 0.23160 0.00890
AlM1 0.25042 0.65468 0.23160 0.00310
MnM1 0.25042 0.65468 0.23160 0.00680
TiM1 0.25042 0.65468 0.23160 0.00990
MgM2 0.25528 0.01601 0.22693 0.15110
FeM2 0.25528 0.01601 0.22693 0.63380
MnM2 0.25528 0.01601 0.22693 0.02030
NaM2 0.25488 0.04381 0.24617 0.00290
CaM2 0.25488 0.04381 0.24617 0.19180
SiA 0.04270 0.34048 0.27686 1.00000
SiB 0.54958 0.83740 0.23867 0.97000
AlB 0.54958 0.83740 0.23867 0.03000
O1A 0.86743 0.33823 0.16903 1.00000
O1B 0.37368 0.83676 0.13442 1.00000
O2A 0.12187 0.49939 0.33255 1.00000
O2B 0.62955 0.98749 0.37462 1.00000
O3A 0.10426 0.26238 0.57898 1.00000
O3B 0.60501 0.70835 0.47992 1.00000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0007018
