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#$Date: 2010-06-10 18:11:07 +0300 (Thu, 10 Jun 2010) $
#$Revision: 1210 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9011764.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_9011764
loop_
_publ_author_name
'Kolitsch, U.'
'Taylor, M. R.'
'Fallon, G. D.'
'Pring, A.'
_publ_section_title
;
 Springcreekite, BaV(3+)3(PO4)2(OH,H2O)6, a new member of the crandallite group,
 from the Spring Creek mine, South Australia: the first natural V(3+)-member of
 the alunite family and its crystal structure
 Locality: Spring Creek mine, South Australia
;
_journal_name_full               'Neues Jahrbuch fur Mineralogie, Monatshefte'
_journal_page_first              529
_journal_page_last               544
_journal_volume                  1999
_journal_year                    1999
_chemical_formula_sum            'Ba F0.06 Fe1.29 H16.14 O13.94 P2 V1.71'
_chemical_name_mineral           Springcreekite
_space_group_IT_number           166
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   7.2430
_cell_length_b                   7.2430
_cell_length_c                   17.38539
_cell_volume                     789.863
_exptl_crystal_density_diffrn    3.777
_[local]_cod_cif_authors_sg_H-M  'R -3 m'
_[local]_cod_chemical_formula_sum_orig
'Ba (V1.71 Fe1.29) P2 O13.94 F.06 H16.14'
_cod_database_code               9011764
_amcsd_database_code             AMCSD#0011987
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
2/3+x,1/3+y,1/3+z
1/3+x,2/3+y,2/3+z
x,x-y,z
2/3+x,1/3+x-y,1/3+z
1/3+x,2/3+x-y,2/3+z
y,x,-z
2/3+y,1/3+x,1/3-z
1/3+y,2/3+x,2/3-z
-x+y,y,z
2/3-x+y,1/3+y,1/3+z
1/3-x+y,2/3+y,2/3+z
-x,-x+y,-z
2/3-x,1/3-x+y,1/3-z
1/3-x,2/3-x+y,2/3-z
-y,-x,z
2/3-y,1/3-x,1/3+z
1/3-y,2/3-x,2/3+z
x-y,-y,-z
2/3+x-y,1/3-y,1/3-z
1/3+x-y,2/3-y,2/3-z
y,-x+y,-z
2/3+y,1/3-x+y,1/3-z
1/3+y,2/3-x+y,2/3-z
-x+y,-x,z
2/3-x+y,1/3-x,1/3+z
1/3-x+y,2/3-x,2/3+z
-x,-y,-z
2/3-x,1/3-y,1/3-z
1/3-x,2/3-y,2/3-z
-y,x-y,z
2/3-y,1/3+x-y,1/3+z
1/3-y,2/3+x-y,2/3+z
x-y,x,-z
2/3+x-y,1/3+x,1/3-z
1/3+x-y,2/3+x,2/3-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
Ba 0.01130 0.01130 0.00600 0.00000 0.00000 0.00570
V 0.01250 0.00780 0.00880 -0.00084 -0.00042 0.00620
Fe 0.01250 0.00780 0.00880 -0.00084 -0.00042 0.00620
P 0.00670 0.00670 0.00770 0.00000 0.00000 0.00330
O1 0.01280 0.01280 0.00790 0.00000 0.00000 0.00640
O2 0.01120 0.01120 0.00900 -0.00020 0.00020 0.00730
OH3 0.00770 0.00770 0.01250 0.00050 -0.00050 0.00170
Wat3 0.00770 0.00770 0.01250 0.00050 -0.00050 0.00170
F3 0.00770 0.00770 0.01250 0.00050 -0.00050 0.00170
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba 0.00000 0.00000 0.00000 1.00000
V 0.50000 0.00000 0.50000 0.57000
Fe 0.50000 0.00000 0.50000 0.43000
P 0.00000 0.00000 0.30500 1.00000
O1 0.00000 0.00000 0.60560 1.00000
O2 0.21732 0.78268 0.94279 1.00000
O-H3 0.12715 0.87285 0.13528 0.69000
Wat3 0.12715 0.87285 0.13528 0.30000
F3 0.12715 0.87285 0.13528 0.01000