#------------------------------------------------------------------------------
#$Date: 2023-05-18 09:14:51 +0200 (Thu 18 de May de 2023) $
#$Revision: 283850 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/57/9005754.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_9005754
loop_
_publ_author_name
'Hybler, J.'
_publ_section_title
;
 Parallel intergrowths in cronstedtite-1T:
 determination of the degree of disorder
 Sample: ROZ
 Note: 1T polytype
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              197
_journal_page_last               205
_journal_paper_doi               10.1127/0935-1221/2006/0018-0197
_journal_volume                  18
_journal_year                    2006
_chemical_compound_source        'Roznava, Slovakia'
_chemical_formula_sum            'Fe3.44 H4 O9 Si1.56'
_chemical_name_mineral           Cronstedtite
_space_group_IT_number           157
_symmetry_space_group_name_Hall  'P 3 -2'
_symmetry_space_group_name_H-M   'P 3 1 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   5.501
_cell_length_b                   5.501
_cell_length_c                   7.106
_cell_volume                     186.225
_database_code_amcsd             0007147
_exptl_crystal_density_diffrn    3.424
_cod_original_formula_sum        'Fe3.44 Si1.56 O9 H4'
_cod_database_code               9005754
loop_
_space_group_symop_operation_xyz
x,y,z
x-y,-y,z
-y,x-y,z
y,x,z
-x+y,-x,z
-x,-x+y,z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
FeM1 0.00990 0.00990 0.01360 0.00500 0.00010 0.00000
SiT1 0.01420 0.01420 0.00940 0.00710 0.00000 0.00000
FeT1 0.01420 0.01420 0.00940 0.00710 0.00000 0.00000
O1 0.05100 0.04500 0.01800 0.02200 0.00000 0.00000
Oh1 0.02200 0.02200 0.00800 0.01100 0.00000 0.00000
Oh2 0.01600 0.01700 0.01400 0.00800 0.00100 0.00000
O4 0.02000 0.02000 0.01400 0.01000 0.00000 0.00000
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
FeM1 0.66540 0.00000 0.50000 1.00000 0.01110 Fe 0
SiT1 0.33333 0.66667 0.10290 0.78000 0.01260 Si 0
FeT1 0.33333 0.66667 0.10290 0.22000 0.01260 Fe 0
O1 0.44800 0.00000 0.02600 1.00000 0.03900 O 0
O-h1 0.00000 0.00000 0.35300 1.00000 0.01700 O 0
O-h2 0.33300 0.00000 0.64100 1.00000 0.01600 O 0
O4 0.33333 0.66667 0.34900 1.00000 0.01800 O 0
H1 0.00000 0.00000 0.20500 1.00000 0.03800 H 0
H2 0.33200 0.00000 0.75500 1.00000 0.03800 H 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
;
2023-05-18T08:41:46+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 0007147
