#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/45/9004542.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_9004542
loop_
_publ_author_name
'Guggenheim, S.'
'Frimmel, H. E.'
_publ_section_title
;
 Ferrokinoshitalite, a new species of brittle mica from the
 Broken Hill Mine, South Africa: Structural and mineralogical
 characterization
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              1445
_journal_page_last               1452
_journal_volume                  37
_journal_year                    1999
_chemical_compound_source        'Broken Hill Mine, South Africa'
_chemical_formula_sum
;Al1.56 Ba0.56 F0.64 Fe1.95 H1.36 K0.39 Mg0.78 Mn0.09 Na0.05 O11.36 Si2.44
 Ti0.18
;
_chemical_name_mineral           Ferrokinoshitalite
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 100.53
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.389
_cell_length_b                   9.337
_cell_length_c                   10.054
_cell_volume                     497.369
_database_code_amcsd             0005634
_exptl_crystal_density_diffrn    3.610
_cod_original_formula_sum
;(Ba.56 K.39 Na.05) (Fe1.95 Mg.78 Mn.09 Ti.18) (Si2.44 Al1.56) O11.36 (F.64
 H1.36)
;
_cod_database_code               9004542
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+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
-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_type_symbol
_atom_site_attached_hydrogens
Ba 0.00000 0.50000 0.00000 0.56000 Ba 0
K 0.00000 0.50000 0.00000 0.39000 K 0
Na 0.00000 0.50000 0.00000 0.05000 Na 0
Fe1 0.00000 0.00000 0.50000 0.65000 Fe 0
Mg1 0.00000 0.00000 0.50000 0.26000 Mg 0
Mn1 0.00000 0.00000 0.50000 0.03000 Mn 0
Ti1 0.00000 0.00000 0.50000 0.06000 Ti 0
Fe2 0.00000 0.33310 0.50000 0.65000 Fe 0
Mg2 0.00000 0.33310 0.50000 0.26000 Mg 0
Mn2 0.00000 0.33310 0.50000 0.03000 Mn 0
Ti2 0.00000 0.33310 0.50000 0.06000 Ti 0
Si 0.07450 0.16640 0.21990 0.61000 Si 0
Al 0.07450 0.16640 0.21990 0.39000 Al 0
O1 0.03330 0.00000 0.15780 1.00000 O 0
O2 0.31340 0.24000 0.15860 1.00000 O 0
O3 0.13190 0.16590 0.38830 1.00000 O 0
O-H 0.12290 0.50000 0.38710 0.68000 O 1
F 0.12290 0.50000 0.38710 0.32000 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
;
2023-05-18T11:38:16+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
2
;cod-tools version 3.10.1
Id: cif_fix_AMCSD_aniso_labels 10200 2024-08-01 14:09:44Z saulius
;
2024-08-02T12:20:37+03:00
;Changed the following '_atom_site_aniso_label' values:
'OH' -> 'O-H'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0005634
