#------------------------------------------------------------------------------
#$Date: 2023-05-18 10:14:51 +0300 (Thu, 18 May 2023) $
#$Revision: 283850 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/96/9009624.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_9009624
loop_
_publ_author_name
'Mereiter, K.'
_publ_section_title
;Crystal structure and crystallographic properties of a schrockingerite from
 Joachimsthal Locality: Joachimsthal, Czech Republic
;
_journal_name_full
'Tschermaks Mineralogische und Petrographische Mitteilungen'
_journal_page_first              1
_journal_page_last               18
_journal_volume                  35
_journal_year                    1986
_chemical_compound_source        'Joachimsthal, Czech Republic'
_chemical_formula_sum            'C3 H20 Ca3 F Na O25 S U'
_chemical_name_mineral           Schrockingerite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                91.41
_cell_angle_beta                 92.33
_cell_angle_gamma                120.26
_cell_formula_units_Z            2
_cell_length_a                   9.634
_cell_length_b                   9.635
_cell_length_c                   14.391
_cell_volume                     1151.286
_database_code_amcsd             0015705
_exptl_crystal_density_diffrn    2.563
_cod_original_formula_sum        'Na Ca3 U O25 C3 S F H20'
_cod_database_code               9009624
loop_
_space_group_symop_operation_xyz
x,y,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
Na1 0.98070 -0.01710 0.29110 0.03040 Na 0
Ca1 0.65967 0.54833 0.22586 0.01646 Ca 0
Ca2 0.85297 0.28170 0.22560 0.01646 Ca 0
Ca3 0.39837 0.09304 0.22045 0.01773 Ca 0
U 0.30069 0.63823 0.18883 0.01267 U 0
O1 0.28970 0.63250 0.06290 0.02406 O 0
O2 0.31150 0.64810 0.31190 0.02786 O 0
C1 0.04410 0.70690 0.19630 0.01646 C 0
O11 0.01790 0.56080 0.19090 0.02280 O 0
O12 0.19280 0.81730 0.18930 0.02026 O 0
O13 -0.06560 0.73910 0.20740 0.02280 O 0
C2 0.62820 0.89630 0.20110 0.01773 C 0
O21 0.50800 0.92100 0.19180 0.02153 O 0
O22 0.58670 0.74530 0.19450 0.02153 O 0
O23 0.77120 0.00590 0.21620 0.02406 O 0
C3 0.23180 0.31190 0.19620 0.01773 C 0
O31 0.37590 0.43240 0.18950 0.02026 O 0
O32 0.12100 0.35070 0.19230 0.02153 O 0
O33 0.20150 0.17100 0.20660 0.02406 O 0
S 0.65277 0.32185 0.38397 0.01773 S 0
O41 0.62880 0.16630 0.34580 0.02533 O 0
O42 0.51680 0.33890 0.34540 0.02406 O 0
O43 0.80220 0.45180 0.34730 0.02406 O 0
O44 0.66170 0.33000 0.48540 0.02913 O 0
F 0.63650 0.30720 0.17440 0.01900 F 0
Ow1 0.74860 0.73960 0.36860 0.04053 O 0
Ow2 0.97860 0.23240 0.36860 0.04053 O 0
Ow3 0.23450 -0.00350 0.36420 0.03926 O 0
Wat4 0.65080 0.56030 0.05540 0.03293 O 2
Ow5 0.83380 0.22070 0.05770 0.03293 O 0
Ow6 0.37980 0.08860 0.04930 0.04433 O 0
Ow7 0.70960 0.62580 0.55680 0.03293 O 0
Ow8 0.91960 0.29840 0.55770 0.03293 O 0
Ow9 0.37990 0.08730 0.55660 0.03546 O 0
Wat10 0.93890 0.84270 0.02190 0.05573 O 2
H1a 0.74700 0.68800 0.42500 0.07979 H 0
H1b 0.69200 0.79600 0.37800 0.07979 H 0
H2a 0.93500 0.24400 0.42500 0.07979 H 0
H2b 0.09400 0.29100 0.37800 0.07979 H 0
H3a 0.29800 0.05200 0.42000 0.07979 H 0
H3b 0.17900 -0.11700 0.37400 0.07979 H 0
H5a 0.82200 0.29200 0.01700 0.07979 H 0
H5b 0.91400 0.20000 0.03500 0.07979 H 0
H6a 0.46800 0.15700 0.01300 0.07979 H 0
H6b 0.32100 -0.01600 0.01700 0.07979 H 0
H7a 0.62300 0.63300 0.58300 0.07979 H 0
H7b 0.67700 0.51400 0.54800 0.07979 H 0
H8a 0.01700 0.39100 0.58400 0.07979 H 0
H8b 0.83900 0.32900 0.54900 0.07979 H 0
H9a 0.37800 -0.00400 0.58300 0.07979 H 0
H9b 0.49000 0.16600 0.54800 0.07979 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
;
2023-05-18T08:43:02+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 0015705
