#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/19/9011905.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_9011905
loop_
_publ_author_name
'Sokolova, E. V.'
'Egorov-Tismenko Y K'
'Voloshin, A. V.'
'Pakhomovsky, Y. A.'
_publ_section_title
;
 Crystal structure of the new Y-Al silicate kuliokite-(Y), Y4Al[SiO4]2(OH)2F5
;
_journal_name_full               'Soviet Physics Doklady'
_journal_page_first              601
_journal_page_last               603
_journal_volume                  31
_journal_year                    1986
_chemical_compound_source        'Kola Peninsula, Russia'
_chemical_formula_sum            'Al F5 H2 O10 Si2 Y4'
_chemical_name_mineral           Kuliokite-(Y)
_space_group_IT_number           1
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                102.79
_cell_angle_beta                 97.94
_cell_angle_gamma                116.66
_cell_formula_units_Z            1
_cell_length_a                   8.606
_cell_length_b                   8.672
_cell_length_c                   4.317
_cell_volume                     270.162
_database_code_amcsd             0015613
_exptl_crystal_density_diffrn    4.277
_cod_original_formula_sum        'Y4 Al Si2 O10 F5 H2'
_cod_database_code               9011905
loop_
_space_group_symop_operation_xyz
x,y,z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_type_symbol
_atom_site_attached_hydrogens
Y1 0.29380 0.44890 0.31800 0.00773 Y 0
Y2 0.26140 0.80300 0.98570 0.00811 Y 0
Y3 0.74050 0.54240 0.72370 0.00570 Y 0
Y4 0.70980 0.15750 0.02660 0.00583 Y 0
Al 0.00000 0.00000 0.00000 0.00127 Al 0
Si1 0.69100 0.84200 0.35200 0.00380 Si 0
Si2 0.31100 0.15000 0.66000 0.00253 Si 0
O2 0.42100 0.06400 0.84300 0.00633 O 0
O4 0.56200 0.89800 0.16800 0.01267 O 0
O5 0.81400 0.00300 0.70500 0.00760 O 0
O6 0.18500 0.19000 0.89900 0.00633 O 0
O7 0.44000 0.34300 0.62300 0.00633 O 0
O8 0.82000 0.81800 0.12100 0.00633 O 0
O9 0.18200 0.00200 0.31500 0.00507 O 0
O10 0.58000 0.64400 0.43500 0.00507 O 0
O-H1 0.00200 0.80800 0.70400 0.00507 O 1
O-H3 0.00700 0.21300 0.29800 0.00633 O 1
F1 0.73200 0.43600 0.17000 0.00887 F 0
F2 0.26100 0.70400 0.46100 0.00760 F 0
F3 0.27700 0.53200 0.84800 0.01267 F 0
F4 0.71600 0.24900 0.57200 0.00887 F 0
F5 0.00100 0.55800 0.91000 0.02533 F 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
;
2023-05-10T18:53:38+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_aniso_labels 10200 2024-08-01 14:09:44Z saulius
;
2024-08-02T12:21:44+03:00
;Changed the following '_atom_site_aniso_label' values:
'OH1' -> 'O-H1'
'OH3' -> 'O-H3'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0015613
