#------------------------------------------------------------------------------
#$Date: 2023-07-08 10:42:25 +0300 (Sat, 08 Jul 2023) $
#$Revision: 285095 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/72/9017249.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_9017249
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
'Jabel Harmun, Judean Mountains, Palestinian Autonomy, Israel'
_chemical_formula_sum
'Al6.838 Ca5.981 F1.053 Fe0.135 H1.053 Mg0.02 Na0.019 O16.593'
_chemical_name_mineral           Fluormayenite
_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                   11.9894
_cell_length_b                   11.9894
_cell_length_c                   11.9894
_cell_volume                     1723.425
_database_code_amcsd             0020495
_exptl_crystal_density_diffrn    2.772
_cod_data_source_file            inputs/fixed/downloads/08/08618.cif
_cod_data_source_block           08618
_cod_original_formula_sum
'Ca5.981 Na.019 Al6.838 Fe.135 Mg.02 O16.593 F1.053 H1.053'
_cod_database_code               9017249
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 0.13974 0.00000 0.25000 0.75590 0.01153 Ca 0
Na1 0.13974 0.00000 0.25000 0.00310 0.01153 Na 0
Ca1a 0.18350 0.00000 0.25000 0.24100 0.01153 Ca 0
Al1 0.26832 0.26832 0.26832 0.95940 0.00754 Al 0
Fe1 0.26832 0.26832 0.26832 0.03380 0.00754 Fe 0
Mg1 0.26832 0.26832 0.26832 0.00500 0.00754 Mg 0
Al2 0.12500 0.50000 0.25000 1.00000 0.00790 Al 0
O1 0.30716 0.21386 0.40079 1.00000 0.01500 O 0
O2 0.18567 0.18567 0.18567 0.88500 0.01140 O 0
O-H2a 0.12100 0.21800 0.29600 0.05750 0.10200 O 1
F2a 0.12100 0.21800 0.29600 0.05750 0.10200 F 0
O-HW 0.37500 0.00000 0.25000 0.12090 0.02000 O 0
FW 0.37500 0.00000 0.25000 0.12090 0.02000 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 9581 2023-05-17 12:35:41Z saulius
;
2023-05-23T09:20:19+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 0020495
_cell_formula_units_Z 4
