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#$Date: 2023-03-24 18:37:27 +0200 (Fri, 24 Mar 2023) $
#$Revision: 282053 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/13/9011354.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_9011354
loop_
_publ_author_name
'Ginderow, D.'
'Cesbron, F.'
_publ_section_title
;
 Structure de la roubaultite, Cu2(UO2)3(CO3)2O2(OH)2(H2O)4
 Note: anisoB's from ICSD
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              654
_journal_page_last               657
_journal_paper_doi               10.1107/S0108270185004991
_journal_volume                  41
_journal_year                    1985
_chemical_compound_source        'Shinkolobwe, Province du Shaba, Zaire'
_chemical_formula_sum            'C2 H10 Cu2 O20 U3'
_chemical_name_mineral           Roubaultite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                92.16
_cell_angle_beta                 90.89
_cell_angle_gamma                93.48
_cell_length_a                   7.767
_cell_length_b                   6.924
_cell_length_c                   7.850
_cell_volume                     421.018
_database_code_amcsd             0010005
_exptl_crystal_density_diffrn    4.714
_cod_original_formula_sum        'Cu2 U3 C2 O20 H10'
_cod_database_code               9011354
loop_
_space_group_symop_operation_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Cu 0.01918 0.01111 0.01060 -0.00461 -0.00370 -0.00329
U1 0.01522 0.00532 0.01028 -0.00054 -0.00431 -0.00137
U2 0.01248 0.00628 0.00779 -0.00054 -0.00400 -0.00137
C 0.01765 0.00846 0.01340 -0.00353 -0.00893 -0.00604
O1 0.03074 0.01667 0.02462 -0.00407 0.00339 -0.00192
O2 0.01492 0.03624 0.01621 0.00081 -0.00062 -0.00686
O3 0.01918 0.03020 0.01621 -0.00136 0.00277 -0.00027
O4 0.03988 0.00000 0.02805 -0.00488 -0.01417 -0.00247
O5 0.02679 0.01740 0.01589 -0.01410 -0.00585 -0.00192
O6 0.04079 0.01474 0.02649 0.00380 -0.02618 -0.00220
O7 0.01583 0.01377 0.01714 -0.00434 -0.01201 -0.00027
O8 0.01157 0.02005 0.01028 -0.00542 0.00000 0.00000
O9 0.02800 0.02609 0.01371 -0.01139 0.00000 -0.00521
O10 0.03196 0.02392 0.01652 -0.00054 -0.00092 -0.00027
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Cu 0.49940 0.26040 0.49290 0.01393
U1 0.00000 0.00000 0.00000 0.01026
U2 0.13770 0.51790 0.19470 0.00887
C 0.23050 0.02840 0.31340 0.01267
O1 0.18840 -0.00060 0.86490 0.02406
O2 0.33320 0.53750 0.07210 0.02280
O3 -0.04770 0.50100 0.32410 0.02153
O4 0.16590 -0.13140 0.24800 0.02280
O5 0.00300 0.31430 0.99770 0.01900
O6 0.18390 0.17890 0.24060 0.02786
O7 0.34110 0.03450 0.44090 0.01520
O8 0.32190 0.54120 0.43910 0.01393
O9 0.40750 0.27890 0.72610 0.02280
O10 0.42100 0.74700 0.74760 0.02406
H1 0.23500 0.44800 0.50300 0.04179
H2 0.35400 0.20800 0.77900 0.03673
H3 0.48100 0.33300 0.81200 0.01900
H4 0.40300 0.66300 0.80000 0.02786
H5 0.32100 0.83100 0.73900 0.04939