#------------------------------------------------------------------------------
#$Date: 2011-01-02 22:00:31 +0200 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2010706.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2010706
loop_
_publ_author_name
'Harrison, William T. A.'
'Buttery, Jarrod H,'
_publ_section_title
;
Barium vanadium(III) hydrogen phosphate, Ba~3~V~2~(HPO~4~)~6~
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              274
_journal_page_last               275
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         ' Ba3 V2 (H P O4)6 '
_chemical_formula_structural     ' Ba3, V2, (H P O4)6 '
_chemical_formula_sum            'Ba3 H6 O24 P6 V2'
_chemical_formula_weight         1089.75
_chemical_melting_point          'decomposes before melting'
_space_group_IT_number           167
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   9.4230(10)
_cell_length_b                   9.4230(10)
_cell_length_c                   36.945(8)
_cell_measurement_temperature    298
_cell_volume                     2840.8
_diffrn_ambient_temperature      298
_exptl_crystal_density_diffrn    3.82
_[local]_cod_cif_authors_sg_H-M  'R -3 c'
_[local]_cod_chemical_formula_sum_orig ' Ba3 H6 O24 P6 V2 '
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Trigonal ' changed to 'trigonal' according
to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2010706
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/3,y+2/3,z+2/3
-x+1/3,-y+2/3,-z+2/3
x+2/3,y+1/3,z+1/3
-x+2/3,-y+1/3,-z+1/3
-y,x-y,z
y,-x+y,-z
-y+1/3,x-y+2/3,z+2/3
y+1/3,-x+y+2/3,-z+2/3
-y+2/3,x-y+1/3,z+1/3
y+2/3,-x+y+1/3,-z+1/3
-x+y,-x,z
x-y,x,-z
-x+y+1/3,-x+2/3,z+2/3
x-y+1/3,x+2/3,-z+2/3
-x+y+2/3,-x+1/3,z+1/3
x-y+2/3,x+1/3,-z+1/3
-x+y,y,z+1/2
x-y,-y,-z+1/2
-x+y+1/3,y+2/3,z+7/6
x-y+1/3,-y+2/3,-z+7/6
-x+y+2/3,y+1/3,z+5/6
x-y+2/3,-y+1/3,-z+5/6
x,x-y,z+1/2
-x,-x+y,-z+1/2
x+1/3,x-y+2/3,z+7/6
-x+1/3,-x+y+2/3,-z+7/6
x+2/3,x-y+1/3,z+5/6
-x+2/3,-x+y+1/3,-z+5/6
-y,-x,z+1/2
y,x,-z+1/2
-y+1/3,-x+2/3,z+7/6
y+1/3,x+2/3,-z+7/6
-y+2/3,-x+1/3,z+5/6
y+2/3,x+1/3,-z+5/6
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 .0156(2) .0245(3) .0238(3) .01224(13) .00040(7) .00081(14)
V1 .0095(5) .0095(5) .0220(9) .0047(2) .0000 .0000
V2 .0091(5) .0091(5) .0227(9) .0046(2) .0000 .0000
P1 .0125(5) .0122(5) .0279(7) .0056(4) -.0027(5) .0021(4)
O1 .0154(15) .0131(15) .0314(19) .0057(13) -.0022(13) .0029(13)
O2 .0164(15) .0145(15) .0276(16) .0102(13) .0001(13) .0036(12)
O3 .0161(16) .0208(18) .031(2) .0052(14) -.0035(13) -.0020(15)
O4 .0136(15) .0171(16) .034(2) .0071(14) .0012(13) -.0001(14)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
Ba1 .40831(4) .0000 .2500 .0203 Uani 1.0000
V1 .0000 .0000 .0000 .0136 Uani 1.0000
V2 .3333 .6667 -.0833 .0137 Uani 1.0000
P1 .28500(16) .36482(15) -.03241(4) .0178 Uani 1.0000
O1 .1476(4) .1846(4) -.03400(10) .0206 Uani 1.0000
O2 .2246(4) .4662(4) -.05233(9) .0184 Uani 1.0000
O3 .3122(4) .4163(5) .00849(11) .0244 Uani 1.0000
O4 .4439(5) .3845(4) -.04806(11) .0218 Uani 1.0000
H1 .4023 .4898 .02308 .0200 Uiso 1.0000
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ba1 O1 . 11_555 3.108(3) yes
Ba1 O1 . 17_555 3.043(4) yes
Ba1 O1 . 28_544 3.108(3) no
Ba1 O1 . 34_544 3.043(4) no
Ba1 O2 . 11_555 2.755(3) yes
Ba1 O2 . 28_544 2.755(3) no
Ba1 O3 . 6_555 2.849(4) yes
Ba1 O3 . 21_544 2.849(4) no
Ba1 O4 . 5_445 3.030(4) yes
Ba1 O4 . 17_555 2.872(4) yes
Ba1 O4 . 22_554 3.030(4) no
Ba1 O4 . 34_544 2.872(4) no
V1 O1 . . 2.030(4) yes
V1 O1 . 2_555 2.030(4) no
V1 O1 . 7_555 2.030(4) no
V1 O1 . 8_555 2.030(4) no
V1 O1 . 13_555 2.030(4) no
V1 O1 . 14_555 2.030(4) no
V2 O2 . . 1.999(3) yes
V2 O2 . 7_665 1.999(3) no
V2 O2 . 13_565 1.999(3) no
V2 O2 . 24_564 1.999(3) no
V2 O2 . 30_554 1.999(3) no
V2 O2 . 36_454 1.999(3) no
P1 O1 . . 1.537(4) yes
P1 O2 . . 1.524(3) yes
P1 O3 . . 1.569(4) yes
P1 O4 . . 1.527(4) yes
O3 H1 . . .950 no