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#$Date: 2012-02-28 17:44:07 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35913 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/93/9009362.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_9009362
loop_
_publ_author_name
'Giuseppetti, G.'
'Tadini, P.'
_publ_section_title
;
 The crystal structure of vigezzite, (Ca,Ce)(Nb,Ta,Ti)2O6,
 intermediate term of the aeschynite series
 Locality: Vigezzo Valley, Novara, Italy
;
_journal_name_full               'Neues Jahrbuch fur Mineralogie, Monatshefte'
_journal_page_first              301
_journal_page_last               308
_journal_volume                  1990
_journal_year                    1990
_chemical_formula_sum            'Ca0.75 Ce0.25 Nb0.95 O6 Ta0.63 Ti0.42'
_chemical_name_mineral           Vigezzite
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   11.065
_cell_length_b                   7.527
_cell_length_c                   5.343
_cell_volume                     444.998
_exptl_crystal_density_diffrn    5.723
_[local]_cod_chemical_formula_sum_orig '(Ca.75 Ce.25) (Nb.95 Ta.63 Ti.42) O6'
_cod_database_code               9009362
_amcsd_database_code             AMCSD#0011928
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/2-y,z
-x,1/2+y,-z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2-z
1/2+x,y,1/2-z
1/2-x,-y,1/2+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
CaA 0.01427 0.01091 0.01070 0.00000 -0.00030 0.00000
CeA 0.01427 0.01091 0.01070 0.00000 -0.00030 0.00000
NbB 0.00992 0.01493 0.01099 0.00084 -0.00060 0.00081
TaB 0.00992 0.01493 0.01099 0.00084 -0.00060 0.00081
TiB 0.00992 0.01493 0.01099 0.00084 -0.00060 0.00081
O1 0.01178 0.01665 0.01331 0.00042 0.00270 0.00020
O2 0.01303 0.01521 0.01056 0.00084 0.00180 0.00183
O3 0.01241 0.01320 0.01562 0.00000 0.00120 0.00000
O4 0.01178 0.01177 0.01605 0.00000 -0.00090 0.00000
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
CaA 0.45650 0.25000 0.03910 0.75000 0.01191
CeA 0.45650 0.25000 0.03910 0.25000 0.01191
NbB 0.35870 0.50610 0.53820 0.47500 0.01203
TaB 0.35870 0.50610 0.53820 0.31500 0.01203
TiB 0.35870 0.50610 0.53820 0.21000 0.01203
O1 0.28750 0.43900 0.87220 1.00000 0.01381
O2 0.52510 0.45830 0.73000 1.00000 0.01292
O3 0.62230 0.25000 0.33450 1.00000 0.01355
O4 0.35450 0.25000 0.44850 1.00000 0.01330