#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/69/9016946.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_9016946
loop_
_publ_author_name
'Bosi, F.'
'Skogby, H.'
'Halenius, U.'
'Reznitskii, L.'
_publ_section_title
;
 Crystallographic and spectroscopic characterization of Fe-bearing
 chromo-alumino-povondraite and its relations with oxy-chromium-dravite and oxy-dravite
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1557
_journal_page_last               1564
_journal_volume                  98
_journal_year                    2013
_chemical_compound_source
'Sludyanka crystalline complex, Lake Baikal, Russia'
_chemical_formula_sum
'Al3.807 B3 Ca0.19 Cr2.103 F0.23 Fe0.468 H3.08 K0.02 Mg2.412 Na0.76 O30.77 Si6 Ti0.06 V0.192'
_chemical_name_mineral           Chromo-alumino-povondraite
_space_group_IT_number           160
_space_group_name_Hall           'R 3 -2"'
_space_group_name_H-M_alt        'R 3 m :H'
_symmetry_space_group_name_H-M   'R 3 m :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   16.0032
_cell_length_b                   16.0032
_cell_length_c                   7.28230
_cell_volume                     1615.150
_database_code_amcsd             0020261
_exptl_crystal_density_diffrn    3.196
_cod_data_source_file            inputs/fixed/downloads/05/05574.cif
_cod_data_source_block           05574
_cod_original_sg_symbol_H-M      'R 3 m'
_cod_original_formula_sum
'Na.76 Ca.19 K.02 Cr2.103 Mg2.412 Al3.807 Ti.06 Fe.468 V.192 Si6 B3 O30.77 F.23 H3.08'
_cod_database_code               9016946
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,z
2/3+x,1/3+x-y,1/3+z
1/3+x,2/3+x-y,2/3+z
-y,-x,z
2/3-y,1/3-x,1/3+z
1/3-y,2/3-x,2/3+z
-x+y,y,z
2/3-x+y,1/3+y,1/3+z
1/3-x+y,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
_atom_site_type_symbol
_atom_site_attached_hydrogens
NaX 0.00000 0.00000 0.22677 0.76000 0.01760 Na 0
CaX 0.00000 0.00000 0.22677 0.19000 0.01760 Ca 0
KX 0.00000 0.00000 0.22677 0.02000 0.01760 K 0
CrY 0.12364 0.06182 0.63687 0.64700 0.00539 Cr 0
MgY 0.12364 0.06182 0.63687 0.32800 0.00539 Mg 0
AlY 0.12364 0.06182 0.63687 0.02300 0.00539 Al 0
TiY 0.12364 0.06182 0.63687 0.02000 0.00539 Ti 0
AlZ 0.29802 0.26200 0.60991 0.62300 0.00616 Al 0
MgZ 0.29802 0.26200 0.60991 0.23800 0.00616 Mg 0
FeZ 0.29802 0.26200 0.60991 0.07800 0.00616 Fe 0
VZ 0.29802 0.26200 0.60991 0.03200 0.00616 V 0
CrZ 0.29802 0.26200 0.60991 0.02700 0.00616 Cr 0
Si 0.19074 0.18901 0.00000 1.00000 0.00584 Si 0
B 0.11002 0.22004 0.45390 1.00000 0.00810 B 0
O1 0.00000 0.00000 0.76660 0.69000 0.00890 O 0
F1 0.00000 0.00000 0.76660 0.23000 0.00890 F 0
O-H1 0.00000 0.00000 0.76660 0.08000 0.00890 O 1
O2 0.06053 0.12106 0.48759 1.00000 0.00900 O 0
O3 0.25870 0.12935 0.51092 1.00000 0.01170 O 0
H3 0.24900 0.12450 0.40000 1.00000 0.01800 H 0
O4 0.09266 0.18532 0.07159 1.00000 0.01120 O 0
O5 0.18290 0.09145 0.09164 1.00000 0.01070 O 0
O6 0.19286 0.18338 0.77946 1.00000 0.00875 O 0
O7 0.28371 0.28346 0.07566 1.00000 0.01044 O 0
O8 0.20825 0.26879 0.43905 1.00000 0.01187 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 9574 2023-05-10 09:00:05Z saulius
;
2023-05-10T18:57:31+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 0020261
