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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/9/00/38/9003881.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_9003881
loop_
_publ_author_name
'Dobelin, N.'
'Reznitsky, L. Z.'
'Sklyarov, E. V.'
'Armbruster, T.'
'Medenbach, O.'
_publ_section_title
;
 Schreyerite, V2Ti3O9: New occurrence and crystal structure
;
_journal_name_full               'American Mineralogist'
_journal_page_first              196
_journal_page_last               202
_journal_paper_doi               10.2138/am.2006.1893
_journal_volume                  91
_journal_year                    2006
_chemical_compound_source
'Sludyanka complex at the southern shore of Lake Baikal, Russia'
_chemical_formula_sum            'Cr0.158 Fe0.036 O9 Ti2.535 V2.254'
_chemical_name_mineral           Schreyerite
_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                 106.636
_cell_angle_gamma                90
_cell_length_a                   17.102
_cell_length_b                   5.0253
_cell_length_c                   7.0579
_cell_formula_units_Z            4
_cell_volume                     581.185
_database_code_amcsd             0004005
_exptl_crystal_density_diffrn    4.462
_cod_original_formula_sum        'V2.254 Cr.158 Fe.036 Ti2.535 O9'
_cod_database_code               9003881
loop_
_space_group_symop_operation_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
V3 -0.07555 -0.50100 0.10036 0.89300 0.00775
Cr3 -0.07555 -0.50100 0.10036 0.07900 0.00775
Fe3 -0.07555 -0.50100 0.10036 0.01800 0.00775
Ti1 0.00000 0.00000 0.00000 0.84500 0.00295
V1 0.00000 0.00000 0.00000 0.15600 0.00295
Ti2 -0.21608 0.00670 -0.07227 0.84500 0.00709
V2 -0.21608 0.00670 -0.07227 0.15600 0.00709
O1 -0.10850 0.15850 -0.02030 1.00000 0.00595
O2 -0.17420 -0.33160 0.07310 1.00000 0.00633
O3 -0.04740 -0.34630 -0.13000 1.00000 0.00507
O4 -0.22620 -0.16790 -0.31900 1.00000 0.00659
O5 0.00000 0.19650 -0.25000 1.00000 0.00469
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0004005
