#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/28/9012872.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_9012872
loop_
_publ_author_name
'Berlepsch, P.'
'Armbruster, T.'
_publ_section_title
;The crystal structure of Pb2+-bearing graeserite,
 Pb0.14(Fe,Ti)7AsO12+x(OH)2-x, a mineral of the derbylite group Locality:
 Gorb, Binn valley, Western Alps, Switzerland
;
_journal_name_full
'Schweizerische Mineralogische und Petrographische Mitteilungen'
_journal_page_first              1
_journal_page_last               9
_journal_volume                  78
_journal_year                    1998
_chemical_compound_source
'Gorb, Binn valley, Western Alps, Switzerland'
_chemical_formula_sum            'As Fe4 H O14 Pb0.14 Ti3'
_chemical_name_mineral           Graeserite
_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                 105.165
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.0053
_cell_length_b                   14.272
_cell_length_c                   7.1736
_cell_volume                     494.605
_database_code_amcsd             0015412
_exptl_crystal_density_diffrn    4.673
_cod_original_formula_sum        'Pb.14 (Fe4 Ti3) As O14 H'
_cod_database_code               9012872
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_U_iso_or_equiv
_atom_site_type_symbol
_atom_site_attached_hydrogens
Pb -0.45600 0.50000 0.93670 0.07000 0.03166 Pb 0
FeM1 0.00000 0.50000 0.50000 0.57140 0.00836 Fe 0
TiM1 0.00000 0.50000 0.50000 0.42860 0.00836 Ti 0
FeM2 0.50000 0.62037 0.50000 0.57140 0.00823 Fe 0
TiM2 0.50000 0.62037 0.50000 0.42860 0.00823 Ti 0
FeM3 -0.37560 0.81093 0.81360 0.57140 0.00773 Fe 0
TiM3 -0.37560 0.81093 0.81360 0.42860 0.00773 Ti 0
As -0.25150 0.50000 0.91690 0.50000 0.01216 As 0
O1 -0.27020 0.90160 0.66260 1.00000 0.01368 O 0
O2 -0.26080 0.70460 0.67980 1.00000 0.01191 O 0
O3 0.50000 0.71390 0.00000 1.00000 0.01140 O 0
O4 0.50000 0.90410 0.00000 1.00000 0.01482 O 0
O5 -0.27900 0.50000 0.65000 0.50000 0.01292 O 0
O-H5 -0.27900 0.50000 0.65000 0.50000 0.01292 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 9581 2023-05-17 12:35:41Z saulius
;
2023-05-21T08:54:33+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
;
2024-08-02T12:21:49+03:00
;Changed the following '_atom_site_aniso_label' values:
'OH5' -> 'O-H5'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0015412
