#------------------------------------------------------------------------------
#$Date: 2023-05-23 11:35:25 +0300 (Tue, 23 May 2023) $
#$Revision: 283960 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/98/9009848.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_9009848
loop_
_publ_author_name
'Lengauer, C. L.'
'Tillmanns, E.'
'Hentschel, G.'
_publ_section_title
;Batiferrite, Ba[Ti2Fe10]O19, a new ferrimagnetic magnetoplumbite-type mineral
 from the Quaternary volcanic rocks of the western Eifel area, Germany Note:
 z-coordinate of A-site altered because it was obviously a typo Locality:
 Quaternary volcanic rocks of the western Eifel area, Germany
;
_journal_name_full               'Mineralogy and Petrology'
_journal_page_first              1
_journal_page_last               19
_journal_paper_doi               10.1007/s007100170042
_journal_volume                  71
_journal_year                    2001
_chemical_compound_source
'Quaternary volcanic rocks of the western Eifel area, Germany'
_chemical_formula_sum
'Ba0.84 Fe9.363 K0.05 Mg0.305 Na0.06 O19 Sr0.05 Ti2.328'
_chemical_name_mineral           Batiferrite
_space_group_IT_number           194
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   5.909
_cell_length_b                   5.909
_cell_length_c                   23.369
_cell_volume                     706.641
_database_code_amcsd             0014645
_exptl_crystal_density_diffrn    5.023
_cod_original_formula_sum
'(Ba.84 Na.06 K.05 Sr.05) Fe9.363 Mg.305 Ti2.328 O19'
_cod_database_code               9009848
loop_
_space_group_symop_operation_xyz
x,y,z
-x,-x+y,1/2+z
x,x-y,1/2-z
-x+y,-x,1/2-z
x-y,x,1/2+z
-y,-x,z
y,x,-z
y,-x+y,-z
-y,x-y,z
x-y,-y,1/2+z
-x+y,y,1/2-z
x,y,1/2-z
-x,-y,1/2+z
x,x-y,z
-x,-x+y,-z
x-y,x,-z
-x+y,-x,z
y,x,1/2+z
-y,-x,1/2-z
-y,x-y,1/2-z
y,-x+y,1/2+z
-x+y,y,z
x-y,-y,-z
-x,-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
BaA 0.33333 0.66667 0.75000 0.84000 0.00930 Ba 0
NaA 0.33333 0.66667 0.75000 0.06000 0.00930 Na 0
KA 0.33333 0.66667 0.75000 0.05000 0.00930 K 0
SrA 0.33333 0.66667 0.75000 0.05000 0.00930 Sr 0
Fe1 0.00000 0.00000 0.00000 0.86500 0.00570 Fe 0
Mg1 0.00000 0.00000 0.00000 0.13500 0.00570 Mg 0
Fe2 0.00000 0.00000 0.25970 0.48500 0.00900 Fe 0
Mg2 0.00000 0.00000 0.25970 0.01500 0.00900 Mg 0
Fe3 0.33333 0.66667 0.02618 1.00000 0.00620 Fe 0
Ti4 0.33333 0.66667 0.18971 0.55800 0.00620 Ti 0
Fe4 0.33333 0.66667 0.18971 0.37000 0.00620 Fe 0
Mg4 0.33333 0.66667 0.18971 0.07000 0.00620 Mg 0
Fe5 0.16780 0.33560 -0.10726 0.79800 0.00760 Fe 0
Ti5 0.16780 0.33560 -0.10726 0.20200 0.00760 Ti 0
O1 0.00000 0.00000 0.15290 1.00000 0.01300 O 0
O2 0.33333 0.66667 -0.05660 1.00000 0.01100 O 0
O3 0.18360 0.36720 0.25000 1.00000 0.01400 O 0
O4 0.15320 0.30640 0.05300 1.00000 0.01200 O 0
O5 0.50030 0.00060 0.15090 1.00000 0.01400 O 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
;
2023-05-23T09:19:56+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 0014645
