#------------------------------------------------------------------------------
#$Date: 2023-05-23 11:35:25 +0300 (Tue, 23 May 2023) $
#$Revision: 283960 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/76/9017632.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_9017632
loop_
_publ_author_name
'Welch, M. D.'
'Mitchell, R. H.'
'Kampf, A. R.'
Chakhmouradian
'Smith, D.'
'Carter, M.'
_publ_section_title
;
 Crystal structure and topological affinities of magbasite,
 KBaFe3+Mg7Si8O22(OH)2F6: a trellis structure related to amphibole and carpholite
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              29
_journal_page_last               45
_journal_volume                  78
_journal_year                    2014
_chemical_compound_source
'Eldor carbonatite complex, Labrador Trough, Quebec, Canada'
_chemical_formula_sum            'Al0.1 Ba F6 Fe1.633 H2 K Mg6.267 O24 Si8'
_chemical_name_mineral           Magbasite
_space_group_IT_number           67
_space_group_name_Hall           '-C 2a 2'
_space_group_name_H-M_alt        'C m m a'
_symmetry_space_group_name_H-M   'C m m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.9506
_cell_length_b                   22.5045
_cell_length_c                   5.2780
_cell_volume                     2250.929
_database_code_amcsd             0020127
_exptl_crystal_density_diffrn    3.386
_cod_data_source_file            inputs/fixed/downloads/18/18539.cif
_cod_data_source_block           18539
_cod_original_cell_volume        2250.928
_cod_original_formula_sum        'K Ba Fe1.633 Mg6.267 Al.1 Si8 O24 H2 F6'
_cod_database_code               9017632
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,z
1/2+x,-y,z
+x,1/2-y,z
1/2-x,y,-z
-x,1/2+y,-z
-x,y,z
1/2-x,1/2+y,z
x,-y,-z
1/2+x,1/2-y,-z
1/2+x,y,-z
+x,1/2+y,-z
1/2-x,-y,z
-x,1/2-y,z
-x,-y,-z
1/2-x,1/2-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
KA 0.50000 0.25000 0.16710 1.00000 0.02180 K 0
BaB 0.25000 0.00000 0.00000 1.00000 0.01420 Ba 0
Fe1 0.25000 0.17858 0.00000 0.02600 0.00820 Fe 0
Mg1 0.25000 0.17858 0.00000 0.97400 0.00820 Mg 0
Mg2 0.25000 0.10953 0.50000 0.96700 0.00860 Mg 0
Fe2 0.25000 0.10953 0.50000 0.03300 0.00860 Fe 0
Mg3 0.25000 0.25000 0.50000 0.99700 0.00740 Mg 0
Fe3 0.25000 0.25000 0.50000 0.00300 0.00740 Fe 0
Mg4 0.08910 0.00000 0.50000 0.69400 0.00990 Mg 0
Fe4 0.08910 0.00000 0.50000 0.30600 0.00990 Fe 0
Al5 0.00000 0.00000 0.00000 0.10000 0.00780 Al 0
Fe5 0.00000 0.00000 0.00000 0.90000 0.00780 Fe 0
Si1 0.10920 0.18227 0.33473 1.00000 0.00690 Si 0
Si2 0.39170 0.11413 0.16654 1.00000 0.00720 Si 0
O2 0.07852 0.25000 0.33140 1.00000 0.01100 O 0
O3 0.19395 0.18251 0.33430 1.00000 0.00840 O 0
O4 0.30704 0.11463 0.17270 1.00000 0.00910 O 0
O5 0.42215 0.15204 0.41100 1.00000 0.01090 O 0
O6 0.07865 0.15062 0.08150 1.00000 0.01010 O 0
O7 0.42252 0.04791 0.17180 1.00000 0.01010 O 0
O1 0.00000 0.04359 0.32200 1.00000 0.01090 O 0
H 0.00000 0.07700 0.31300 1.00000 0.05000 H 0
F1 0.30215 0.25000 0.16430 1.00000 0.01130 F 0
F2 0.17678 0.05164 0.37280 1.00000 0.01610 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
;
2023-05-23T09:23:25+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 0020127
