#------------------------------------------------------------------------------
#$Date: 2023-05-23 11:35:25 +0300 (Tue, 23 May 2023) $
#$Revision: 283960 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/26/9012628.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_9012628
loop_
_publ_author_name
'Evsyunin, V. G.'
'Kashaev, A. A.'
'Rastsvetaeva, R. K.'
_publ_section_title
;
 Crystal structure of a new representative of Cr micas
;
_journal_name_full               'Crystallography Reports'
_journal_page_first              571
_journal_page_last               574
_journal_volume                  42
_journal_year                    1997
_chemical_compound_source        'Slyudyanka, Irkutsk, Russia'
_chemical_formula_sum
'Al1.28 Ba0.14 Cr1.42 F0.3 H1.7 K0.82 Mg0.18 Na0.04 O11.7 Si3 V0.12'
_chemical_name_mineral           Chromphyllite
_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                 95.59
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.240
_cell_length_b                   9.103
_cell_length_c                   19.93
_cell_volume                     946.134
_database_code_amcsd             0012352
_exptl_crystal_density_diffrn    3.159
_cod_original_formula_sum
'(K.82 Ba.14 Na.04) Cr1.42 Al1.28 Mg.18 V.12 Si3 O11.7 F.3 H1.7'
_cod_database_code               9012628
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
_atom_site_type_symbol
_atom_site_attached_hydrogens
K 0.00000 0.09470 0.25000 0.82000 0.01950 K 0
Ba 0.00000 0.09470 0.25000 0.14000 0.01950 Ba 0
Na 0.00000 0.09470 0.25000 0.04000 0.01950 Na 0
CrM2 0.24950 0.08330 0.00000 0.71000 0.01469 Cr 0
AlM2 0.24950 0.08330 0.00000 0.14000 0.01469 Al 0
MgM2 0.24950 0.08330 0.00000 0.09000 0.01469 Mg 0
VM2 0.24950 0.08330 0.00000 0.06000 0.01469 V 0
SiT1 0.46430 0.92720 0.13690 0.75000 0.00773 Si 0
AlT1 0.46430 0.92720 0.13690 0.25000 0.00773 Al 0
SiT2 0.45430 0.25690 0.13690 0.75000 0.00785 Si 0
AlT2 0.45430 0.25690 0.13690 0.25000 0.00785 Al 0
O1 0.43740 0.09210 0.16970 1.00000 0.01520 O 0
O2 0.24050 0.35880 0.17010 1.00000 0.01520 O 0
O3 0.24050 0.82130 0.16230 1.00000 0.01646 O 0
O4 0.45440 0.93610 0.05470 1.00000 0.01140 O 0
O5 0.39830 0.25130 0.05440 1.00000 0.00887 O 0
O6 0.45210 0.56770 0.05240 0.85000 0.01267 O 0
F6 0.45210 0.56770 0.05240 0.15000 0.01267 F 0
H 0.08200 0.00000 0.45600 0.85000 ? H 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
;
2023-05-23T09:21:40+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 0012352
