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#$Date: 2023-03-26 11:09:57 +0300 (Sun, 26 Mar 2023) $
#$Revision: 282068 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/48/9004890.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_9004890
loop_
_publ_author_name
'Locock, A. J.'
'Burns, P. C.'
'Flynn, M.'
_publ_section_title
;
 Divalent transition metals and magnesium in structures
 that contain the autunite-type sheet
 Sample: NiUP12
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              1699
_journal_page_last               1718
_journal_paper_doi               10.2113/gscanmin.42.6.1699
_journal_volume                  42
_journal_year                    2004
_chemical_formula_structural     Ni[UO2PO4]2(H2O)12
_chemical_formula_sum            'H24 Ni O24 P2 U2'
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                81.591
_cell_angle_beta                 82.189
_cell_angle_gamma                88.721
_cell_length_a                   6.9962
_cell_length_b                   7.0012
_cell_length_c                   11.171
_cell_volume                     536.269
_database_code_amcsd             0005986
_exptl_crystal_density_diffrn    3.112
_cod_original_formula_sum        'Ni U2 P2 O24 H24'
_cod_database_code               9004890
_amcsd_formula_title             Ni[UO2PO4]2(H2O)12
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
Ni 0.00000 0.50000 0.50000 0.02300
U -0.26460 0.73160 0.07290 0.01100
P 0.24930 0.75360 0.00190 0.01200
O1 0.05990 0.70390 0.08660 0.02000
O2 0.40870 0.76900 0.08270 0.02000
O3 -0.30560 0.68800 0.23590 0.02000
O4 0.23110 0.94530 -0.08180 0.01900
O5 0.29930 0.59390 -0.07890 0.02000
O6 -0.22460 0.77170 -0.08870 0.02800
OW7 0.13000 0.50520 0.32340 0.03600
OW8 -0.20680 0.31030 0.47080 0.03200
OW9 0.18960 0.28010 0.54380 0.03400
OW10 0.47280 0.29170 0.30460 0.03500
OW11 0.92450 0.06090 0.31130 0.03500
OW12 0.30750 0.93320 0.31850 0.04000
H1 0.13900 0.15500 0.57400 0.05000
H2 -0.27300 0.20500 0.51800 0.05000
H3 0.25600 0.45000 0.31700 0.05000
H4 0.26500 0.31100 0.60300 0.05000
H5 0.86800 0.07100 0.23700 0.05000
H6 -0.15000 0.24800 0.40400 0.05000
H7 0.56000 0.32800 0.23100 0.05000
H8 0.36000 0.88500 0.24600 0.05000
H9 0.04600 0.03700 0.26800 0.05000
H10 0.56000 0.28300 0.36400 0.05000
H11 0.37400 0.05300 0.29900 0.05000
H12 0.05100 0.54700 0.26100 0.05000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0005986