#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/93/9009328.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_9009328
loop_
_publ_author_name
'Mereiter, K.'
_publ_section_title
;
 Synthetic swartzite, CaMg[UO2(CO3)3]*12H2O, and its strontium analogue,
 SrMg[UO2(CO3)3]*12H2O: Crystallography and crystal structures
;
_journal_name_full               'Neues Jahrbuch fur Mineralogie, Monatshefte'
_journal_page_first              481
_journal_page_last               492
_journal_volume                  1986
_journal_year                    1986
_chemical_formula_structural     SrMg[UO2(CO3)3]*12H2O
_chemical_formula_sum            'C3 H24 Mg O23 Sr U'
_space_group_IT_number           11
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 99.48
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.216
_cell_length_b                   14.739
_cell_length_c                   6.484
_cell_volume                     1057.248
_database_code_amcsd             0014804
_exptl_crystal_density_diffrn    2.444
_cod_original_formula_sum        'Sr Mg U C3 O23 H24'
_cod_database_code               9009328
_amcsd_formula_title             SrMg[UO2(CO3)3]*12H2O
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,z
-x,1/2+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
Sr 0.58590 0.25000 0.78240 0.02406 Sr 0
Mg 0.00000 0.00000 0.00000 0.02280 Mg 0
U 0.21692 0.25000 0.55089 0.01520 U 0
C1 -0.04320 0.25000 0.45410 0.02280 C 0
C2 0.34800 0.08150 0.63620 0.02280 C 0
O1 0.22430 0.25000 0.28060 0.03546 O 0
O2 0.20760 0.25000 0.82200 0.03166 O 0
O3 0.01910 0.17710 0.48700 0.03800 O 0
O4 -0.15490 0.25000 0.39070 0.03420 O 0
O5 0.23260 0.08280 0.56840 0.02660 O 0
O6 0.39890 0.16110 0.63330 0.02786 O 0
O7 0.40630 0.01220 0.69460 0.03040 O 0
OW1 0.48420 0.25000 0.11230 0.06333 O 0
OW2 0.80650 0.25000 0.96570 0.04813 O 0
OW3 0.62220 0.07580 0.92200 0.03420 O 0
OW4 0.65560 0.15180 0.49640 0.06079 O 0
OW5 -0.08060 0.03250 0.25300 0.03800 O 0
OW6 0.16620 -0.00310 0.18270 0.04813 O 0
OW7 0.02070 0.13710 -0.05110 0.04559 O 0
H11 0.39800 0.25000 0.11300 0.09119 H 0
H12 0.52600 0.25000 0.25600 0.09119 H 0
H21 0.82400 0.25000 0.11600 0.09119 H 0
H22 0.88300 0.25000 0.91300 0.09119 H 0
H31 0.56000 0.04500 0.82800 0.06079 H 0
H32 0.62400 0.05100 0.06100 0.06079 H 0
H41 0.73800 0.16300 0.47400 0.06079 H 0
H42 0.63200 0.09200 0.44200 0.06079 H 0
H51 -0.05600 0.08300 0.34300 0.06079 H 0
H52 -0.13500 -0.00500 0.32200 0.06079 H 0
H61 0.19500 0.01900 0.32300 0.06079 H 0
H62 0.23400 -0.03200 0.13300 0.06079 H 0
H71 0.10000 0.16200 0.00200 0.09119 H 0
H72 0.00300 0.14900 -0.19700 0.09119 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 9574 2023-05-10 09:00:05Z saulius
;
2023-05-10T18:51:36+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 0014804
