#------------------------------------------------------------------------------
#$Date: 2013-05-09 16:53:25 +0300 (Thu, 09 May 2013) $
#$Revision: 86000 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/55/9015592.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_9015592
loop_
_publ_author_name
'Atencio, D.'
'Roberts, A. C.'
'Cooper, M. A.'
'Menezes, L. A. D.'
'Coutinho, J. M. V.'
'Stirling, J. A. R.'
'Venance, K. E.'
'Ball, N. A.'
'Moffatt, E.'
'Chaves, M. L. S. C.'
'Brandao, P. R. G.'
'Romano, A. W.'
_publ_section_title
;
 Carlosbarbosaite, ideally (UO2)2Nb2O6(OH)2*2H2O, a new hydrated uranyl
 niobate mineral with tunnels from Jaguaracu, Minas Gerais, Brazil:
 description and crystal structure
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              75
_journal_page_last               90
_journal_volume                  76
_journal_year                    2012
_chemical_compound_source        'Jaguaracu, Minas Gerais, Brazil'
_chemical_formula_sum
'Al0.1 Ca0.28 Ce0.02 Fe0.1 H6 Nb0.8 Nd0.02 O14 Si0.26 Ta0.52 Ti0.22 U1.44'
_chemical_name_mineral           Carlosbarbosaite
_space_group_IT_number           63
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   14.150
_cell_length_b                   10.395
_cell_length_c                   7.529
_cell_volume                     1107.435
_database_code_amcsd             0018664
_exptl_crystal_density_diffrn    4.704
_[local]_cod_chemical_formula_sum_orig
'U1.44 (Nb.8 Ta.52 Si.26 Ti.22 Al.1 Fe.1) Ca.28 Nd.02 Ce.02 O14 H6'
_cod_database_code               9015592
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,1/2+z
1/2+x,1/2-y,1/2+z
-x,y,1/2-z
1/2-x,1/2+y,1/2-z
-x,y,z
1/2-x,1/2+y,z
x,-y,-z
1/2+x,1/2-y,-z
x,y,1/2-z
1/2+x,1/2+y,1/2-z
-x,-y,1/2+z
1/2-x,1/2-y,1/2+z
-x,-y,-z
1/2-x,1/2-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
U 0.02790 0.05070 0.02440 -0.01150 0.00000 0.00000
Nb 0.01330 0.04430 0.02670 0.00000 0.00000 -0.00010
Ta 0.01330 0.04430 0.02670 0.00000 0.00000 -0.00010
Si 0.01330 0.04430 0.02670 0.00000 0.00000 -0.00010
Ti 0.01330 0.04430 0.02670 0.00000 0.00000 -0.00010
Al 0.01330 0.04430 0.02670 0.00000 0.00000 -0.00010
Fe 0.01330 0.04430 0.02670 0.00000 0.00000 -0.00010
Ca 0.05500 0.05100 0.06600 0.00000 0.00000 0.00000
Nd 0.05500 0.05100 0.06600 0.00000 0.00000 0.00000
Ce 0.05500 0.05100 0.06600 0.00000 0.00000 0.00000
O(1) 0.09700 0.06200 0.02300 -0.04700 0.00000 0.00000
O(2) 0.04800 0.05800 0.03500 0.00000 0.00000 0.00000
O(3) 0.02600 0.05200 0.02700 -0.01500 -0.00300 0.00800
O(4) 0.02200 0.04200 0.01500 -0.00100 0.00000 0.00000
O-H 0.02700 0.05100 0.02200 0.00000 0.00000 0.00300
Wat 0.12000 0.10000 0.07500 0.00000 0.00000 -0.00100
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
U 0.26634 0.27203 0.25000 0.72000 0.03430
Nb 0.38296 0.50000 0.00000 0.40000 0.02810
Ta 0.38296 0.50000 0.00000 0.26000 0.02810
Si 0.38296 0.50000 0.00000 0.13000 0.02810
Ti 0.38296 0.50000 0.00000 0.11000 0.02810
Al 0.38296 0.50000 0.00000 0.05000 0.02810
Fe 0.38296 0.50000 0.00000 0.05000 0.02810
Ca 0.50000 0.01270 0.25000 0.28000 0.05700
Nd 0.50000 0.01270 0.25000 0.02000 0.05700
Ce 0.50000 0.01270 0.25000 0.02000 0.05700
O(1) 0.36220 0.17090 0.25000 1.00000 0.06100
O(2) 0.16330 0.37800 0.25000 1.00000 0.04700
O(3) 0.30200 0.35710 -0.03980 1.00000 0.03500
O(4) 0.37580 0.44710 0.25000 1.00000 0.02600
O-H 0.50000 0.61060 0.05470 1.00000 0.03300
Wat 0.50000 0.12600 -0.02200 1.00000 0.09600