#------------------------------------------------------------------------------
#$Date: 2023-05-10 19:44:19 +0200 (Wed 10 de May de 2023) $
#$Revision: 283658 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/75/9017587.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_9017587
loop_
_publ_author_name
'Grey, I. E.'
'Steinike, K.'
'MacRae, C. M.'
_publ_section_title
;
 Kleberite, Fe3+Ti6O11(OH)5, a new ilmenite alteration product,
 from Konigshain, northeast Germany
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              45
_journal_page_last               55
_journal_volume                  77
_journal_year                    2013
_chemical_compound_source        'Konigshain, northeast Germany'
_chemical_formula_sum            'Fe0.26 H1.25 O4 Ti1.47'
_chemical_name_mineral           Kleberite
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 131.02
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.537
_cell_length_b                   4.5795
_cell_length_c                   9.885
_cell_volume                     257.419
_database_code_amcsd             0019794
_exptl_crystal_density_diffrn    3.875
_cod_data_source_file            inputs/fixed/downloads/18/18493.cif
_cod_data_source_block           18493
_cod_original_formula_sum        'Ti1.47 Fe.26 O4 H1.25'
_cod_database_code               9017587
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,1/2+z
-x,1/2+y,1/2-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
TiM1 0.11700 0.03900 0.19300 0.73000 0.01912 Ti 0
TiM2 0.32300 0.01800 0.56700 0.74000 0.01912 Ti 0
FeM2 0.32300 0.01800 0.56700 0.26000 0.01912 Fe 0
O1 0.13400 0.23800 0.35500 1.00000 0.02026 O 0
O-H2 0.39000 0.23900 0.75000 0.50000 0.02026 O 1
O2 0.39000 0.23900 0.75000 0.50000 0.02026 O 0
O-H3 0.63600 0.27300 0.10700 0.75000 0.02026 O 1
O3 0.63600 0.27300 0.10700 0.25000 0.02026 O 0
O4 0.86600 0.26300 0.45900 1.00000 0.02026 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 9574 2023-05-10 09:00:05Z saulius
;
2023-05-10T18:58:21+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 0019794
