#------------------------------------------------------------------------------
#$Date: 2013-05-09 16:53:25 +0300 (Thu, 09 May 2013) $
#$Revision: 86000 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/40/9014037.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_9014037
loop_
_publ_author_name
'Crosnier-Lopez M'
'Fourquet, J.'
_publ_section_title
;
 Ba3Nb2O2F12.2H2O: Synthesis and crystal structure
 _cod_database_code 1000352
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              92
_journal_page_last               99
_journal_volume                  105
_journal_year                    1993
_chemical_formula_sum            'Ba3 F12 Nb2 O4'
_space_group_IT_number           36
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_space_group_name_H-M   'C m c 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   22.633
_cell_length_b                   7.804
_cell_length_c                   7.748
_cell_volume                     1368.513
_database_code_amcsd             0013780
_exptl_crystal_density_diffrn    4.319
_[local]_cod_chemical_formula_sum_orig 'Ba3 Nb2 F12 O4'
_cod_database_code               9014037
_amcsd_formula_title             'Ba3 F12 H4 Nb2 O4'
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,z
1/2-x,1/2+y,z
-x,-y,1/2+z
1/2-x,1/2-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
Ba1 0.01370 0.01880 0.01120 0.00000 0.00000 -0.00180
Ba2 0.01190 0.01200 0.01000 0.00100 0.00010 0.00020
Nb1 0.01430 0.02400 0.00960 -0.01010 -0.00010 0.00040
F1 0.01470 0.02110 0.01060 -0.00740 -0.00230 -0.00190
F2 0.01490 0.02270 0.01580 -0.00380 0.00220 -0.00210
F3 0.01510 0.02840 0.01820 -0.01050 -0.00040 -0.00210
F4 0.02150 0.03090 0.00940 -0.01040 -0.00140 -0.00400
F5 0.01470 0.01700 0.01270 -0.00350 0.00090 0.00030
F6 0.02050 0.01750 0.03170 0.00580 0.00060 0.00220
O1 0.02100 0.00840 0.02440 0.00190 -0.00110 0.00130
O2 0.08880 0.02020 0.02180 0.00000 0.00000 0.00440
O3 0.03180 0.02560 0.04100 0.00000 0.00000 0.00390
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ba1 0.00000 0.10500 0.00000
Ba2 0.19510 0.30970 0.78870
Nb1 0.86000 0.76760 0.79070
F1 0.29700 0.15320 0.63680
F2 0.38670 0.29050 0.54050
F3 0.43620 0.39930 0.79150
F4 0.38300 0.29710 0.03730
F5 0.29500 0.15500 0.93900
F6 0.39640 0.03980 0.79470
O1 0.31200 0.45950 0.78480
O2 0.50000 0.71970 0.66300
O3 0.50000 0.03500 0.47770