#------------------------------------------------------------------------------
#$Date: 2023-05-23 11:35:25 +0300 (Tue, 23 May 2023) $
#$Revision: 283960 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/50/9005034.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_9005034
loop_
_publ_author_name
'Armbruster, T.'
'Kunz, M.'
_publ_section_title
;
 Cation arrangement in a unusual uranium-rich senaite: crystal
 structure study at 130 K
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              163
_journal_page_last               170
_journal_paper_doi               10.1127/ejm/2/2/0163
_journal_volume                  2
_journal_year                    1990
_chemical_formula_sum            'Fe8.558 O38 Pb0.508 Ti10.944 U0.466'
_chemical_name_mineral           Senaite
_space_group_IT_number           148
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   10.439
_cell_length_b                   10.439
_cell_length_c                   21.091
_cell_volume                     1990.424
_database_code_amcsd             0006379
_exptl_crystal_density_diffrn    4.570
_cod_original_sg_symbol_H-M      'R -3'
_cod_original_formula_sum        'Pb.508 U.466 Fe8.558 Ti10.944 O38'
_cod_database_code               9005034
loop_
_space_group_symop_operation_xyz
x,y,z
2/3+x,1/3+y,1/3+z
1/3+x,2/3+y,2/3+z
y,-x+y,-z
2/3+y,1/3-x+y,1/3-z
1/3+y,2/3-x+y,2/3-z
-x+y,-x,z
2/3-x+y,1/3-x,1/3+z
1/3-x+y,2/3-x,2/3+z
-x,-y,-z
2/3-x,1/3-y,1/3-z
1/3-x,2/3-y,2/3-z
-y,x-y,z
2/3-y,1/3+x-y,1/3+z
1/3-y,2/3+x-y,2/3+z
x-y,x,-z
2/3+x-y,1/3+x,1/3-z
1/3+x-y,2/3+x,2/3-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
PbA 0.00000 0.00000 0.01340 0.25400 0.02926 Pb 0
UM1 0.00000 0.00000 0.50000 0.46600 0.00937 U 0
FeM2 0.00000 0.00000 0.31020 0.66700 0.00836 Fe 0
FeM3 0.18430 0.14380 0.16560 0.77800 0.00988 Fe 0
TiM4 -0.08420 0.24460 0.39200 0.92500 0.01127 Ti 0
TiM5 0.07660 -0.24160 0.39840 0.89900 0.01001 Ti 0
FeM6a 0.00000 0.00000 0.39040 0.09300 0.02280 Fe 0
FeM6b 0.00000 0.00000 0.36430 0.09300 0.02280 Fe 0
FeM7 0.10990 0.36640 0.16600 0.11800 0.03432 Fe 0
FeM8 0.17600 0.11890 0.05640 0.13300 0.05915 Fe 0
FeM9 0.17740 0.12700 0.27320 0.11300 0.03116 Fe 0
O1 -0.13110 0.05500 0.43810 1.00000 0.01697 O 0
O2 -0.28760 -0.49250 0.44430 1.00000 0.01735 O 0
O3 0.35830 0.25700 0.55840 1.00000 0.01343 O 0
O4 -0.40740 -0.43950 0.55070 1.00000 0.01570 O 0
O5 0.05220 0.19740 0.33520 1.00000 0.01507 O 0
O6 0.36450 0.26670 0.33960 1.00000 0.01748 O 0
O7 0.00000 0.00000 0.21420 1.00000 0.01343 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
;
2023-05-23T09:19:12+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 0006379
