#------------------------------------------------------------------------------
#$Date: 2024-05-09 10:47:05 +0200 (Thu 09 de May de 2024) $
#$Revision: 291792 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/04/9010434.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_9010434
loop_
_publ_author_name
'Logvinova, A. M.'
'Wirth, R.'
'Sobolev, N. V.'
'Seryotkin, Y. V.'
'Yefimova, E. S.'
'Floss, C.'
'Taylor, L. A.'
_publ_section_title
;Eskolaite associated with diamond from the Udachnaya kimberlite pipe,
 Yakutia, Russia Locality: natural diamond, Udachnaya pipe, Yukutia, Russia
;
_journal_name_full               'American Mineralogist'
_journal_page_first              685
_journal_page_last               690
_journal_paper_doi               10.2138/am.2008.2670
_journal_volume                  93
_journal_year                    2008
_chemical_compound_source
'natural diamond, Udachnaya pipe, Yukutia, Russia'
_chemical_formula_sum            'Al0.058 Cr1.702 Fe0.122 Mg0.042 O3 Ti0.076'
_chemical_name_mineral           Eskolaite
_space_group_IT_number           167
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   4.9696
_cell_length_b                   4.9696
_cell_length_c                   13.597
_cell_formula_units_Z            6
_cell_volume                     290.815
_database_code_amcsd             0004566
_exptl_crystal_density_diffrn    5.123
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_original_formula_sum        '(Cr1.702 Fe.122 Ti.076 Al.058 Mg.042) O3'
_cod_database_code               9010434
loop_
_space_group_symop_operation_xyz
x,y,z
2/3+x,1/3+y,1/3+z
1/3+x,2/3+y,2/3+z
x,x-y,1/2+z
2/3+x,1/3+x-y,5/6+z
1/3+x,2/3+x-y,1/6+z
y,x,1/2-z
2/3+y,1/3+x,5/6-z
1/3+y,2/3+x,1/6-z
-x+y,y,1/2+z
2/3-x+y,1/3+y,5/6+z
1/3-x+y,2/3+y,1/6+z
-x,-x+y,1/2-z
2/3-x,1/3-x+y,5/6-z
1/3-x,2/3-x+y,1/6-z
-y,-x,1/2+z
2/3-y,1/3-x,5/6+z
1/3-y,2/3-x,1/6+z
x-y,-y,1/2-z
2/3+x-y,1/3-y,5/6-z
1/3+x-y,2/3-y,1/6-z
y,-x+y,-z
2/3+y,1/3-x+y,1/3-z
1/3+y,2/3-x+y,2/3-z
-x+y,-x,z
2/3-x+y,1/3-x,1/3+z
1/3-x+y,2/3-x,2/3+z
-x,-y,-z
2/3-x,1/3-y,1/3-z
1/3-x,2/3-y,2/3-z
-y,x-y,z
2/3-y,1/3+x-y,1/3+z
1/3-y,2/3+x-y,2/3+z
x-y,x,-z
2/3+x-y,1/3+x,1/3-z
1/3+x-y,2/3+x,2/3-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
Cr 0.00000 0.00000 0.34834 0.85100 0.00310
Fe 0.00000 0.00000 0.34834 0.06100 0.00310
Ti 0.00000 0.00000 0.34834 0.03800 0.00310
Al 0.00000 0.00000 0.34834 0.02900 0.00310
Mg 0.00000 0.00000 0.34834 0.02100 0.00310
O 0.30550 0.00000 0.25000 1.00000 0.00470
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0004566
