#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/49/9004913.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_9004913
loop_
_publ_author_name
'Locock, A. J.'
'Burns, P. C.'
'Flynn, T. M.'
_publ_section_title
;Structures of strontium- and barium-dominant compounds that contain the
 autunite-type sheet
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              721
_journal_page_last               733
_journal_paper_doi               10.2113/gscanmin.43.2.721
_journal_volume                  43
_journal_year                    2005
_chemical_formula_sum            'As2 Ba H20 O22 U2'
_chemical_name_mineral           Heinrichite
_space_group_IT_number           13
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 104.171
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.1548
_cell_length_b                   7.1340
_cell_length_c                   21.290
_cell_volume                     1053.623
_database_code_amcsd             0006009
_exptl_crystal_density_diffrn    3.579
_cod_original_formula_sum        'U2 As2 Ba O22 H20'
_cod_database_code               9004913
loop_
_space_group_symop_operation_xyz
x,y,z
x,-y,1/2+z
-x,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_U_iso_or_equiv
_atom_site_type_symbol
_atom_site_attached_hydrogens
U 0.28610 0.74880 0.04400 0.01300 U 0
As 0.24620 0.24860 0.00110 0.01400 As 0
Ba 0.50000 -0.04170 0.25000 0.02400 Ba 0
O1 0.35200 0.75280 0.13080 0.01900 O 0
O2 0.32000 0.43230 0.05020 0.02200 O 0
O3 0.24360 0.06350 0.04970 0.02100 O 0
O4 0.39660 0.21120 -0.04690 0.01900 O 0
O5 0.02840 0.28570 -0.04770 0.02100 O 0
O6 0.22340 0.74730 -0.04180 0.02400 O 0
Wat7 0.14060 0.10120 0.17470 0.04300 O 2
Wat8 0.75290 -0.00490 0.16230 0.04300 O 2
Wat9 0.52520 0.30460 0.17720 0.04800 O 2
Wat10 0.28060 0.63240 0.26150 0.04300 O 2
Wat11 0.01890 0.50710 0.33730 0.05100 O 2
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
;
2023-05-10T18:49:43+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 0006009
