#------------------------------------------------------------------------------
#$Date: 2023-05-23 11:35:25 +0300 (Tue, 23 May 2023) $
#$Revision: 283960 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/38/9013824.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_9013824
loop_
_publ_author_name
'Armbruster, T.'
'Kadiyski, M.'
'Reznitsky, L. Z.'
'Sklyarov, E. V.'
'Galuskin, E. V.'
_publ_section_title
;
 Batisivite, the first silicate related to the derbylite-hemloite group
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              975
_journal_page_last               981
_journal_paper_doi               10.1127/0935-1221/2008/0020-1800
_journal_volume                  20
_journal_year                    2008
_chemical_compound_source
'Sludyanka complex, Southern Lake Baikal, Siberia, Russia'
_chemical_formula_sum            'Ba0.51 Cr1.12 O14.489 Si0.978 Ti2.8 V3.08'
_chemical_name_mineral           Batisivite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                110.204
_cell_angle_beta                 103.338
_cell_angle_gamma                98.281
_cell_formula_units_Z            2
_cell_length_a                   7.5208
_cell_length_b                   7.6430
_cell_length_c                   9.5724
_cell_volume                     487.140
_database_code_amcsd             0007268
_exptl_crystal_density_diffrn    4.626
_cod_original_formula_sum        'Ba.51 (V3.08 Cr1.12 Ti2.8) Si.978 O14.489'
_cod_database_code               9013824
loop_
_space_group_symop_operation_xyz
x,y,z
-x,-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
_atom_site_type_symbol
_atom_site_attached_hydrogens
Ba1 0.50000 0.00000 0.50000 0.77200 0.00876 Ba 0
Ba2 0.50000 -0.50000 0.00000 0.24800 0.01254 Ba 0
VM1 0.11201 0.18952 0.50638 0.44000 0.00471 V 0
CrM1 0.11201 0.18952 0.50638 0.16000 0.00471 Cr 0
TiM1 0.11201 0.18952 0.50638 0.40000 0.00471 Ti 0
VM2 0.88625 0.38522 0.69966 0.44000 0.00509 V 0
CrM2 0.88625 0.38522 0.69966 0.16000 0.00509 Cr 0
TiM2 0.88625 0.38522 0.69966 0.40000 0.00509 Ti 0
VM3 0.88360 -0.12456 0.19818 0.44000 0.00550 V 0
CrM3 0.88360 -0.12456 0.19818 0.16000 0.00550 Cr 0
TiM3 0.88360 -0.12456 0.19818 0.40000 0.00550 Ti 0
VM4 0.11820 0.68600 0.00635 0.44000 0.00589 V 0
CrM4 0.11820 0.68600 0.00635 0.16000 0.00589 Cr 0
TiM4 0.11820 0.68600 0.00635 0.40000 0.00589 Ti 0
VM5 0.26870 -0.30331 0.69272 0.44000 0.01001 V 0
CrM5 0.26870 -0.30331 0.69272 0.16000 0.01001 Cr 0
TiM5 0.26870 -0.30331 0.69272 0.40000 0.01001 Ti 0
VM6 0.73514 -0.18684 0.80932 0.44000 0.00928 V 0
CrM6 0.73514 -0.18684 0.80932 0.16000 0.00928 Cr 0
TiM6 0.73514 -0.18684 0.80932 0.40000 0.00928 Ti 0
VM7 0.50000 -0.50000 0.50000 0.44000 0.00456 V 0
CrM7 0.50000 -0.50000 0.50000 0.16000 0.00456 Cr 0
TiM7 0.50000 -0.50000 0.50000 0.40000 0.00456 Ti 0
VM8 0.50000 0.00000 0.00000 0.44000 0.00785 V 0
CrM8 0.50000 0.00000 0.00000 0.16000 0.00785 Cr 0
TiM8 0.50000 0.00000 0.00000 0.40000 0.00785 Ti 0
Si1 0.50020 -0.40570 0.18210 0.75100 0.00393 Si 0
Si2 0.50090 -0.09410 0.31800 0.22700 0.00393 Si 0
OD1 0.50000 0.00000 0.50000 0.22700 0.00876 O 0
OD2 0.50000 -0.50000 0.00000 0.75100 0.01254 O 0
O1 0.10010 -0.14680 0.67570 1.00000 0.00608 O 0
O2 0.49960 -0.56440 0.27620 1.00000 0.00963 O 0
O3 0.93150 0.60650 0.10830 1.00000 0.00481 O 0
O4 0.90500 -0.34430 0.82710 1.00000 0.00709 O 0
O5 0.92520 0.10770 0.60620 1.00000 0.00507 O 0
O6 0.69150 -0.21450 0.29430 1.00000 0.01254 O 0
O7 0.50010 -0.07590 0.78240 1.00000 0.00899 O 0
O8 0.09590 -0.54630 0.62300 1.00000 0.00747 O 0
O9 0.90100 0.05350 0.87440 1.00000 0.00621 O 0
O10 0.30310 0.25670 0.41470 1.00000 0.00595 O 0
O11 0.31030 -0.30930 0.19890 1.00000 0.01127 O 0
O12 0.30190 0.75950 0.91600 1.00000 0.00608 O 0
O13 0.70020 -0.14060 0.01530 1.00000 0.00545 O 0
O14 0.69470 0.35400 0.51280 1.00000 0.00557 O 0
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1
;cod-tools version 3.8.0
Id: cif_guess_AMCSD_atom_types 9581 2023-05-17 12:35:41Z saulius
;
2023-05-23T09:21:28+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0007268
