#------------------------------------------------------------------------------
#$Date: 2023-05-10 19:44:19 +0200 (Wed 10 de May de 2023) $
#$Revision: 283658 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/67/9016798.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_9016798
loop_
_publ_author_name
'Grey, I. E.'
'Bordet, P.'
'Wilson, N. C.'
'Townend, R.'
'Bastow, T. J.'
'Brunelli, M.'
_publ_section_title
;
 A new Al-rich hydroxylian pseudorutile from Kalimantan, Indonesia
;
_journal_name_full               'American Mineralogist'
_journal_page_first              161
_journal_page_last               170
_journal_volume                  95
_journal_year                    2010
_chemical_compound_source        'Kalimantan, Indonesia'
_chemical_formula_sum            'Fe0.26 H1.32 O4 Ti1.467'
_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                 130.784
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.5259
_cell_length_b                   4.5741
_cell_length_c                   9.854
_cell_volume                     256.847
_database_code_amcsd             0020642
_exptl_crystal_density_diffrn    3.881
_cod_data_source_file            inputs/fixed/downloads/04/04996.cif
_cod_data_source_block           04996
_cod_original_formula_sum        'Ti1.467 Fe.26 O4 H1.32'
_cod_database_code               9016798
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 0.10500 0.01900 0.18300 0.72700 0.00469 Ti 0
FeM2 0.35100 0.01900 0.57900 0.26000 0.00469 Fe 0
TiM2 0.35100 0.01900 0.57900 0.74000 0.00469 Ti 0
O1 0.13400 0.23800 0.35500 0.67000 0.00469 O 0
O-H1 0.13400 0.23800 0.35500 0.33000 0.00469 O 1
O2 0.39000 0.23900 0.75000 0.67000 0.00469 O 0
O-H2 0.39000 0.23900 0.75000 0.33000 0.00469 O 1
O3 0.63600 0.27300 0.10700 0.67000 0.00469 O 0
O-H3 0.63600 0.27300 0.10700 0.33000 0.00469 O 1
O4 0.86600 0.26300 0.45900 0.67000 0.00469 O 0
O-H4 0.86600 0.26300 0.45900 0.33000 0.00469 O 1
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
;
2023-05-10T18:57:27+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 0020642
