#------------------------------------------------------------------------------
#$Date: 2023-07-08 10:42:25 +0300 (Sat, 08 Jul 2023) $
#$Revision: 285095 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/70/9017074.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_9017074
loop_
_publ_author_name
'Reznitskii, L.'
'Clark, C. M.'
'Hawthorne, F. C.'
'Grice, J. D.'
'Skogby, H.'
'Halenius, U.'
'Bosi, F.'
_publ_section_title
;
 Chromo-alumino-povondraite, NaCr3(Al4Mg2)(Si6O18)(BO3)3(OH)3O, a new mineral species
 of the tourmaline supergroup
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1767
_journal_page_last               1773
_journal_volume                  99
_journal_year                    2014
_chemical_compound_source        'Sludyanka, Lake Baikal, Russia'
_chemical_formula_sum
'Al3.08 B3 Ca0.07 Cr3.47 F0.25 Fe0.01 H3.02 K0.02 Mg2.25 Na0.87 O30.75 Si5.96 V0.22'
_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_length_a                   16.0277
_cell_length_b                   16.0277
_cell_length_c                   7.30850
_cell_volume                     1625.928
_database_code_amcsd             0020335
_exptl_crystal_density_diffrn    3.227
_cod_data_source_file            inputs/fixed/downloads/05/05795.cif
_cod_data_source_block           05795
_cod_original_sg_symbol_H-M      'R 3 m'
_cod_original_formula_sum
'Na.87 Ca.07 K.02 Cr3.47 Mg2.25 Al3.08 V.22 Fe.01 B3 Si5.96 O30.75 F.25 H3.02'
_cod_database_code               9017074
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 0.22801 0.87000 0.02030 Na 0
CaX 0.00000 0.00000 0.22801 0.07000 0.02030 Ca 0
KX 0.00000 0.00000 0.22801 0.02000 0.02030 K 0
CrY 0.12380 0.06190 0.63723 0.76333 0.00552 Cr 0
MgY 0.12380 0.06190 0.63723 0.23667 0.00552 Mg 0
AlZ 0.29790 0.26191 0.60938 0.50667 0.00450 Al 0
MgZ 0.29790 0.26191 0.60938 0.25667 0.00450 Mg 0
CrZ 0.29790 0.26191 0.60938 0.19667 0.00450 Cr 0
VZ 0.29790 0.26191 0.60938 0.03667 0.00450 V 0
FeZ 0.29790 0.26191 0.60938 0.00167 0.00450 Fe 0
B 0.10993 0.21986 0.45490 1.00000 0.00720 B 0
Si 0.19043 0.18870 0.00000 0.99333 0.00570 Si 0
Al 0.19043 0.18870 0.00000 0.00667 0.00570 Al 0
O1 0.00000 0.00000 0.76610 0.73000 0.00720 O 0
F1 0.00000 0.00000 0.76610 0.25000 0.00720 F 0
O-H1 0.00000 0.00000 0.76610 0.02000 0.00720 O 1
O2 0.06037 0.12074 0.48900 1.00000 0.00680 O 0
O3 0.25735 0.12868 0.51027 1.00000 0.01050 O 0
H3 0.25750 0.12870 0.39500 1.00000 0.01600 H 0
O4 0.09256 0.18511 0.07144 1.00000 0.01060 O 0
O5 0.18285 0.09142 0.09074 1.00000 0.01000 O 0
O6 0.19226 0.18294 0.78002 1.00000 0.00773 O 0
O7 0.28334 0.28296 0.07444 1.00000 0.00938 O 0
O8 0.20763 0.26830 0.43859 1.00000 0.01093 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
;
2023-05-23T09:25:26+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 0020335
_cell_formula_units_Z 3
