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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/9/00/45/9004546.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_9004546
loop_
_publ_author_name
'Burns, P. C.'
'Hanchar, J. M.'
_publ_section_title
;
 The structure of masuyite, Pb[(UO2)3O3(OH)2](H2O)3,
 and its relationship to protasite
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              1483
_journal_page_last               1491
_journal_volume                  37
_journal_year                    1999
_chemical_formula_sum            'H6 O14 Pb1.05 U3'
_chemical_name_mineral           Masuyite
_space_group_IT_number           7
_symmetry_space_group_name_Hall  'P -2yac'
_symmetry_space_group_name_H-M   'P 1 n 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.402
_cell_angle_gamma                90
_cell_length_a                   12.241
_cell_length_b                   7.008
_cell_length_c                   6.983
_cell_volume                     599.021
_database_code_amcsd             0005638
_exptl_crystal_density_diffrn    6.441
_cod_original_formula_sum        'U3 Pb1.05 O14 H6'
_cod_database_code               9004546
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,-y,1/2+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
U1 0.01360 0.02900 0.00530 0.00350 -0.00330 -0.00350
U2 0.00590 0.02470 0.01850 0.00550 0.00100 0.00140
U3 0.01160 0.02620 0.01630 0.00270 0.00200 -0.00220
Pb1 0.03310 0.03000 0.03520 0.00090 0.00080 0.00360
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
U1 0.99880 0.01850 0.00240 1.00000 0.01600
U2 0.17970 0.01800 0.54190 1.00000 0.01640
U3 0.88020 0.01220 0.48360 1.00000 0.01800
Pb1 0.02540 0.49600 0.66250 0.93000 0.03280
Pb2 0.85300 0.50900 0.19200 0.12000 0.04150
O1 0.99400 0.28300 0.02900 1.00000 0.04160
O2 0.00800 0.76700 0.95700 1.00000 0.03770
O3 0.19600 0.27000 0.49600 1.00000 0.03420
O4 0.16200 0.76300 0.61000 1.00000 0.03600
O5 0.86800 0.27100 0.45100 1.00000 0.03160
O6 0.89500 0.75600 0.53600 1.00000 0.03610
O7 0.01800 0.08600 0.68100 1.00000 0.03700
O8 0.04100 0.97400 0.30200 1.00000 0.06480
O9 0.84700 0.98400 0.17400 1.00000 0.01010
O-H10 0.19400 0.05300 0.92400 1.00000 0.03290
O-H11 0.81200 0.06500 0.78700 1.00000 0.04030
Wat12 0.80200 0.48500 0.83200 1.00000 0.05360
Wat13 0.19000 0.48200 0.93800 1.00000 0.01600
Wat14 0.06100 0.52500 0.29600 1.00000 0.02040
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0005638