#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/72/9017247.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_9017247
loop_
_publ_author_name
'Galuskin, E. V.'
'Galuskina, I. O.'
'Kusz, J.'
'Gfeller, F.'
'Armbruster, T.'
'Bailau, R.'
'Dulski, M.'
'Gazeev, V. M.'
'Pertsev, N. N.'
'Zadov, A. E.'
'Dzierzanowski, P.'
_publ_section_title
;
 Mayenite supergroup, part II: Chlorkyuygenite from Upper Chegem, Northern Caucasus,
 Kabardino-Balkaria, Russia, a new microporous mineral with "zeolitic" H2O
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              113
_journal_page_last               122
_journal_volume                  27
_journal_year                    2015
_chemical_compound_source
'Upper Chegem Caldera, Northern Caucasus, Russia'
_chemical_formula_sum
'Al6.423 Ca6 Cl1.191 Fe0.388 H3.618 O17.809 Si0.189'
_chemical_name_mineral           Chlorkyuygenite
_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_formula_units_Z            4
_cell_length_a                   12.0285
_cell_length_b                   12.0285
_cell_length_c                   12.0285
_cell_volume                     1740.341
_database_code_amcsd             0020461
_exptl_crystal_density_diffrn    2.945
_cod_data_source_file            inputs/fixed/downloads/08/08616.cif
_cod_data_source_block           08616
_cod_original_formula_sum
'Ca6 Al6.423 Fe.388 Si.189 O17.809 (Cl1.191 H3.618)'
_cod_database_code               9017247
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 0.14823 0.00000 0.25000 1.00000 0.01311 Ca 0
Al1 0.26765 0.26765 0.26765 0.90300 0.00770 Al 0
Fe1 0.26765 0.26765 0.26765 0.09700 0.00770 Fe 0
Al2 0.12500 0.50000 0.25000 0.93700 0.00740 Al 0
Si2 0.12500 0.50000 0.25000 0.06300 0.00740 Si 0
O1 0.30513 0.21402 0.40002 1.00000 0.02030 O 0
O2 0.18464 0.18464 0.18464 1.00000 0.01470 O 0
Cl1 0.37500 0.00000 0.25000 0.39700 0.02980 Cl 0
Wat1 0.37500 0.00000 0.25000 0.60300 0.02980 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 9574 2023-05-10 09:00:05Z saulius
;
2023-05-10T18:58:00+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 0020461
