#------------------------------------------------------------------------------
#$Date: 2023-05-21 11:37:04 +0300 (Sun, 21 May 2023) $
#$Revision: 283911 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/70/9017080.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_9017080
loop_
_publ_author_name
'Hawthorne, F. C.'
'Abdu, Y. A.'
'Ball, N. A.'
'Cerny, P.'
'Kristiansen, R.'
_publ_section_title
;
 Agakhanovite-(Y), ideally (YCa)2KBe3Si12O30, a new milarite-group mineral from the
 Heftetjern pegmatite, Tordal, Southern Norway: description and crystal structure
;
_journal_name_full               'American Mineralogist'
_journal_page_first              2084
_journal_page_last               2088
_journal_volume                  99
_journal_year                    2014
_chemical_compound_source        'Heftetjern pegmatite, Tordal, Norway'
_chemical_formula_sum
'Al0.07 Be2.93 Ca1.08 H1.84 K Na0.02 O30.92 Si12 Y0.91 Yb0.01'
_chemical_name_mineral           Agakhanovite-(Y)
_space_group_IT_number           192
_space_group_name_Hall           '-P 6 2c'
_space_group_name_H-M_alt        'P 6/m c c'
_symmetry_space_group_name_H-M   'P 6/m c c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   10.3476
_cell_length_b                   10.3476
_cell_length_c                   13.7610
_cell_volume                     1276.027
_database_code_amcsd             0020413
_exptl_crystal_density_diffrn    2.674
_cod_data_source_file            inputs/fixed/downloads/05/05801.cif
_cod_data_source_block           05801
_cod_original_formula_sum
'Y.91 Yb.01 Ca1.08 O30.92 Na.02 K (Be2.93 Al.07) Si12 H1.84'
_cod_database_code               9017080
loop_
_space_group_symop_operation_xyz
x,y,z
-x,-x+y,1/2+z
x,x-y,1/2-z
-x+y,-x,-z
x-y,x,z
-y,-x,1/2+z
y,x,1/2-z
y,-x+y,-z
-y,x-y,z
x-y,-y,1/2+z
-x+y,y,1/2-z
x,y,-z
-x,-y,z
x,x-y,1/2+z
-x,-x+y,1/2-z
x-y,x,-z
-x+y,-x,z
y,x,1/2+z
-y,-x,1/2-z
-y,x-y,-z
y,-x+y,z
-x+y,y,1/2+z
x-y,-y,1/2-z
-x,-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
Y1 0.33333 0.66667 0.23630 0.22750 0.00940 Y 0
Yb1 0.33333 0.66667 0.23630 0.00250 0.00940 Yb 0
Ca1 0.33333 0.66667 0.23630 0.27000 0.00940 Ca 0
Wat1 0.33333 0.66667 0.05450 0.23000 0.03900 O 2
Na1 0.33333 0.66667 0.05450 0.00500 0.03900 Na 0
K 0.00000 0.00000 0.25000 1.00000 0.01980 K 0
Be1 0.00000 0.50000 0.25000 0.97670 0.00910 Be 0
Al1 0.00000 0.50000 0.25000 0.02330 0.00910 Al 0
Si1 0.08107 0.33803 0.11267 1.00000 0.00862 Si 0
O1 0.09370 0.38670 0.00000 1.00000 0.01990 O 0
O2 0.19548 0.27738 0.13342 1.00000 0.01810 O 0
O3 0.11552 0.47476 0.18233 1.00000 0.01170 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
;
2023-05-21T08:55:02+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 0020413
