#------------------------------------------------------------------------------
#$Date: 2023-07-08 10:42:25 +0300 (Sat, 08 Jul 2023) $
#$Revision: 285095 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/72/9017248.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_9017248
loop_
_publ_author_name
'Galuskin, E. V.'
'Gfeller, F.'
'Armbruster, T.'
'Galuskina, I. O.'
'Vapnik, Y.'
'Dulski, M.'
'Murashko, M.'
'Dzierzanowski, P.'
'Sharygin, V. V.'
'Krivovichev, S. V.'
'Wirth, R.'
_publ_section_title
;
 Mayenite supergroup, part III: fluormayenite, Ca12Al14O32[[]4F2], and
 fluorkyuygenite, Ca12Al14O32[(H2O)4F2], two new minerals from pyrometamorphic
 rocks of the Hatrurim Complex, South Levant
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              123
_journal_page_last               136
_journal_volume                  27
_journal_year                    2015
_chemical_compound_source        'Negev Desert, Hatrurim Basin, Arad, Israel'
_chemical_formula_sum
'Al6.664 Ca6 F0.947 Fe0.224 H3.958 O18.053 Si0.112'
_chemical_name_mineral           Fluorkyuygenite
_space_group_IT_number           220
_space_group_name_Hall           'I -4bd 2c 3'
_space_group_name_H-M_alt        'I -4 3 d'
_symmetry_space_group_name_H-M   'I -4 3 d'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   11.966
_cell_length_b                   11.966
_cell_length_c                   11.966
_cell_volume                     1713.354
_database_code_amcsd             0020494
_exptl_crystal_density_diffrn    2.895
_cod_data_source_file            inputs/fixed/downloads/08/08617.cif
_cod_data_source_block           08617
_cod_original_cell_volume        1713.353
_cod_original_formula_sum
'Ca6 Al6.664 Fe.224 Si.112 O18.053 F.947 H3.958'
_cod_database_code               9017248
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,1/2+z
1/2-z,x,-y
-z,1/2+x,1/2-y
1/2-y,z,-x
-y,1/2+z,1/2-x
1/2-x,y,-z
-x,1/2+y,1/2-z
1/4+x,3/4-z,1/4-y
3/4+x,1/4-z,3/4-y
1/4+z,3/4-y,1/4-x
3/4+z,1/4-y,3/4-x
1/4+y,3/4-x,1/4-z
3/4+y,1/4-x,3/4-z
1/4+x,1/4+z,1/4+y
3/4+x,3/4+z,3/4+y
1/4+z,1/4+y,1/4+x
3/4+z,3/4+y,3/4+x
1/4+y,1/4+x,1/4+z
3/4+y,3/4+x,3/4+z
-z,1/2-x,y
1/2-z,-x,1/2+y
-y,1/2-z,x
1/2-y,-z,1/2+x
-x,1/2-y,z
1/2-x,-y,1/2+z
1/2+z,1/2-x,-y
+z,-x,1/2-y
1/2+y,1/2-z,-x
+y,-z,1/2-x
1/2+x,1/2-y,-z
+x,-y,1/2-z
3/4-x,3/4+z,1/4-y
1/4-x,1/4+z,3/4-y
3/4-z,3/4+y,1/4-x
1/4-z,1/4+y,3/4-x
3/4-y,3/4+x,1/4-z
1/4-y,1/4+x,3/4-z
3/4-x,1/4-z,1/4+y
1/4-x,3/4-z,3/4+y
3/4-z,1/4-y,1/4+x
1/4-z,3/4-y,3/4+x
3/4-y,1/4-x,1/4+z
1/4-y,3/4-x,3/4+z
z,x,y
1/2+z,1/2+x,1/2+y
y,z,x
1/2+y,1/2+z,1/2+x
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
Ca1 0.15460 0.00000 0.25000 0.66100 0.01250 Ca 0
Ca1a 0.18770 0.00000 0.25000 0.33900 0.01250 Ca 0
Al1 0.27006 0.27006 0.27006 0.94400 0.00870 Al 0
Fe1 0.27006 0.27006 0.27006 0.05600 0.00870 Fe 0
Al2 0.12500 0.50000 0.25000 0.96260 0.00930 Al 0
Si2 0.12500 0.50000 0.25000 0.03740 0.00930 Si 0
O1 0.30770 0.21220 0.39970 1.00000 0.03500 O 0
O2 0.18700 0.18700 0.18700 1.00000 0.01210 O 0
F 0.37500 0.00000 0.25000 0.31570 0.03390 F 0
O-H 0.37500 0.00000 0.25000 0.04930 0.03390 O 1
Wat 0.37500 0.00000 0.25000 0.63500 0.03390 O 2
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
;
2023-05-23T09:20:22+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 0020494
_cell_formula_units_Z 4
