#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$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
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  274
_journal_page_last  275
_publ_section_title
;
Barium vanadium(III) hydrogen phosphate, Ba~3~V~2~(HPO~4~)~6~
;
loop_
_publ_author_name
  'Harrison, William T. A.'
  'Buttery, Jarrod H,'
_chemical_formula_moiety  ' Ba3 V2 (H P O4)6 '
_chemical_formula_sum  ' Ba3 H6 O24 P6 V2 '
_chemical_formula_structural  ' Ba3, V2, (H P O4)6 '
_chemical_formula_weight  1089.75
_chemical_melting_point  'decomposes before melting'
_symmetry_cell_setting  'Trigonal '
_symmetry_space_group_name_H-M  'R -3 c'
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'
_cell_length_a  9.4230(10)
_cell_length_b  9.4230(10)
_cell_length_c  36.945(8)
_cell_angle_alpha  90
_cell_angle_beta  90
_cell_angle_gamma  120
_cell_volume  2840.8
_cell_formula_units_Z  6
_cell_measurement_temperature  298
_exptl_crystal_density_diffrn  3.82
_diffrn_ambient_temperature  298
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_
_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_
_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