#------------------------------------------------------------------------------
#$Date: 2023-05-10 19:44:19 +0200 (Wed 10 de May de 2023) $
#$Revision: 283658 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/27/9012751.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_9012751
loop_
_publ_author_name
'Barinova, A. V.'
'Rastsvetaeva, R. K.'
'Sidorenko, G. A.'
'Pushcharovsky, D. Y.'
_publ_section_title
;
 Crystal structure of high-symmetry alpha-uranophane
;
_journal_name_full               'Doklady Chemistry'
_journal_page_first              122
_journal_page_last               124
_journal_paper_doi               10.1023/A:1019246301667
_journal_volume                  378
_journal_year                    2001
_chemical_compound_source
'Strel'tsovskii ore field, Transbaikal region, Russia'
_chemical_formula_sum            'Ca H12 O17 Si2 U2'
_chemical_name_mineral           'Uranophane - alpha'
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2bc'
_symmetry_space_group_name_H-M   'P 1 1 21/b'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                97.3
_cell_formula_units_Z            2
_cell_length_a                   6.670
_cell_length_b                   15.92
_cell_length_c                   6.985
_cell_volume                     735.700
_database_code_amcsd             0012507
_exptl_crystal_density_diffrn    3.866
_cod_original_formula_sum        'Ca U2 Si2 O17 H12'
_cod_database_code               9012751
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
Ca 0.27610 0.01870 0.18310 0.50000 0.01165 Ca 0
U 0.13370 0.75570 0.21740 1.00000 0.01229 U 0
Si 0.65950 0.71790 0.21940 1.00000 0.00988 Si 0
O1 0.14000 0.86930 0.20200 1.00000 0.00633 O 0
O2 0.81100 0.73080 0.04100 1.00000 0.01140 O 0
O3 0.12400 0.64180 0.23600 1.00000 0.01013 O 0
O4 0.47200 0.77180 0.21400 1.00000 0.01140 O 0
O5 0.81700 0.24480 0.10800 1.00000 0.01393 O 0
O-H 0.57200 0.61440 0.22900 1.00000 0.02533 O 1
Wat1 0.00000 0.00000 0.00000 1.00000 0.06459 O 2
Wat2 0.21400 0.48930 -0.00300 1.00000 0.04306 O 2
Wat3 0.58700 0.93470 0.12920 1.00000 0.06966 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
;
2023-05-10T18:54:14+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 0012507
