#------------------------------------------------------------------------------
#$Date: 2024-08-07 20:09:39 +0300 (Wed, 07 Aug 2024) $
#$Revision: 294031 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/63/9016372.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_9016372
loop_
_publ_author_name
'Liu, J.'
'Li, G.'
'Mao, Q.'
'Wu, S.'
'Liu, Z.'
'Su, S.'
'Xiong, M.'
'Yu, X.'
_publ_section_title
;
 Hanjiangite, a new barium-vanadium phyllosilicate carbonate mineral,
 from the Shiti barium deposit in the Dabashan region, China
 Note: data is taken from the deposited cif, which unfortunately does not agree
 with the published tables.
;
_journal_name_full               'American Mineralogist'
_journal_page_first              281
_journal_page_last               290
_journal_paper_doi               10.2138/am.2012.3781
_journal_volume                  97
_journal_year                    2012
_chemical_compound_source        'Southern Shaanxi, China'
_chemical_formula_sum            'C2 H2 Al1.7 Ba2 Ca F0.66 O18 Si2.98 V1.323'
_chemical_name_mineral           Hanjiangite
_space_group_IT_number           5
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_cell_angle_alpha                90
_cell_angle_beta                 93.49
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.2050
_cell_length_b                   9.033
_cell_length_c                   32.077
_cell_volume                     1505.360
_database_code_amcsd             0018777
_exptl_crystal_density_diffrn    3.699
_cod_original_formula_sum        'Ba2 Ca V1.323 Al1.7 Si2.98 O18 F.66 C2 H2'
_cod_database_code               9016372
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,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
_atom_site_type_symbol
_atom_site_attached_hydrogens
Ba1 0.96320 0.53413 0.41571 1.00000 0.01170 Ba 0
Ba2 0.52570 0.22870 0.08456 1.00000 0.03560 Ba 0
Ca1 0.50000 0.36350 0.50000 1.00000 0.01600 Ca 0
Ca2 -0.50000 0.56420 0.00000 1.00000 0.01700 Ca 0
V1 0.74180 0.05120 0.25007 0.62300 0.01200 V 0
Al1 0.74180 0.05120 0.25007 0.38000 0.01200 Al 0
V2 0.24030 0.21500 0.25020 0.70000 0.01450 V 0
Al2 0.24030 0.21500 0.25020 0.30000 0.01450 Al 0
Si1 0.43470 -0.29290 0.33560 1.00000 0.01400 Si 0
Si2 0.92660 -0.11850 0.33600 0.50000 0.01420 Si 0
Al3 0.92660 -0.11850 0.33600 0.50000 0.01420 Al 0
Si3 0.03530 0.05880 0.16470 0.50000 0.01420 Si 0
Al4_1 0.03530 0.05880 0.16470 0.50000 0.01420 Al 0
Si4 0.55090 -0.10930 0.16480 0.98000 0.01400 Si 0
Al4_2 0.55090 -0.10930 0.16480 0.02000 0.01400 Al 0
O1 0.22100 -0.17400 0.35130 1.00000 0.02300 O 0
O2 0.72400 -0.23900 0.35620 1.00000 0.02000 O 0
O3 0.88600 0.04200 0.35700 1.00000 0.01900 O 0
O4 0.88000 -0.11600 0.28450 1.00000 0.01530 O 0
O-H5 0.43200 0.06910 0.28290 1.00000 0.01530 O 1
O6 0.93800 0.19800 0.28440 1.00000 0.01530 O 0
O-H7 0.54400 0.21000 0.21760 1.00000 0.01530 O 1
O8 0.03800 0.07040 0.21640 1.00000 0.01530 O 0
O9 0.59900 -0.11800 0.21530 1.00000 0.01530 O 0
O10 0.08800 0.22300 0.14450 1.00000 0.02500 O 0
O11 0.76100 -0.00400 0.14370 1.00000 0.02400 O 0
O12 0.25900 -0.05500 0.14940 1.00000 0.02700 O 0
O13 0.01500 0.25600 0.04810 1.00000 0.04400 O 0
O14 -0.19400 0.46800 0.05170 1.00000 0.03500 O 0
O15 0.23800 0.45800 0.04830 1.00000 0.03500 O 0
O16 0.48100 0.55680 0.45010 1.00000 0.02200 O 0
O17 0.27000 0.77300 0.44930 1.00000 0.02100 O 0
O18 0.68900 0.76900 0.44960 1.00000 0.02400 O 0
F19 0.50000 0.19400 0.00000 0.60000 0.04100 F 0
F20 0.00000 0.50500 0.50000 0.72000 0.04100 F 0
C1 0.47500 0.70400 0.45160 1.00000 0.02400 C 0
C2 0.01300 0.39600 0.05020 1.00000 0.02400 C 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 9574 2023-05-10 09:00:05Z saulius
;
2023-05-10T18:56:59+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
2
;cod-tools version 3.10.1
Id: cif_fix_AMCSD_atom_labels 10224 2024-08-07 11:09:31Z saulius
;
2024-08-07T19:40:18+03:00
;Changed the following '_atom_site_label' values:
the first duplicated label 'Al4'  converted to 'Al4_1'
duplicated label 'Al4' at index 14 converted to 'Al4_2'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0018777
