#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2011519.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_2011519
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  1294
_journal_page_last  1295
_publ_section_title
;
Sodium trivanadium(III) bis(sulfate) hexahydroxide
;
_space_group_IT_number           166
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_[local]_cod_cif_authors_sg_H-M  'R -3 m'
loop_
_publ_author_name
  'Dobley, Arthur'
  'Zavalij, Peter Y.'
  'Whittingham, M. Stanley'
_chemical_formula_moiety  'Na V3 (S O4)2 (O H)6'
_chemical_formula_sum  'H6 Na O14 S2 V3'
_chemical_formula_structural  'Na [V3 (S O4)2 (O H)6]'
_chemical_formula_weight  470
_symmetry_cell_setting  trigonal
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-y, x-y, z'
  '-x+y, -x, z'
  'y, x, -z'
  'x-y, -y, -z'
  '-x, -x+y, -z'
  'x+2/3, y+1/3, z+1/3'
  '-y+2/3, x-y+1/3, z+1/3'
  '-x+y+2/3, -x+1/3, z+1/3'
  'y+2/3, x+1/3, -z+1/3'
  'x-y+2/3, -y+1/3, -z+1/3'
  '-x+2/3, -x+y+1/3, -z+1/3'
  'x+1/3, y+2/3, z+2/3'
  '-y+1/3, x-y+2/3, z+2/3'
  '-x+y+1/3, -x+2/3, z+2/3'
  'y+1/3, x+2/3, -z+2/3'
  'x-y+1/3, -y+2/3, -z+2/3'
  '-x+1/3, -x+y+2/3, -z+2/3'
  '-x, -y, -z'
  'y, -x+y, -z'
  'x-y, x, -z'
  '-y, -x, z'
  '-x+y, y, z'
  'x, x-y, z'
  '-x+2/3, -y+1/3, -z+1/3'
  'y+2/3, -x+y+1/3, -z+1/3'
  'x-y+2/3, x+1/3, -z+1/3'
  '-y+2/3, -x+1/3, z+1/3'
  '-x+y+2/3, y+1/3, z+1/3'
  'x+2/3, x-y+1/3, z+1/3'
  '-x+1/3, -y+2/3, -z+2/3'
  'y+1/3, -x+y+2/3, -z+2/3'
  'x-y+1/3, x+2/3, -z+2/3'
  '-y+1/3, -x+2/3, z+2/3'
  '-x+y+1/3, y+2/3, z+2/3'
  'x+1/3, x-y+2/3, z+2/3'
_cell_length_a  7.2821(6)
_cell_length_b  7.2821(6)
_cell_length_c  16.889(2)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  120.00
_cell_volume  775.6(2)
_cell_formula_units_Z  3
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  3.018
_diffrn_ambient_temperature  293(2)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  Na1  .0000  .0000  .0000  .0715(19) Uani d S 1 . . Na
  V1  .8333  .1667  .1667  .0081(3) Uani d S 1 . . V
  S1  .6667  .3333  .02351(7)  .0076(3) Uani d S 1 . . S
  O1 1.12675(18)  .2535(4)  .13318(13)  .0117(5) Uani d S 1 . . O
  O2  .77717(17)  .22283(17)  .05270(12)  .0131(5) Uani d S 1 . . O
  O3  .6667  .3333  -.0627(2)  .0121(8) Uani d S 1 . . O
  H1 1.167(3)  .334(6)  .114(3)  .015 Uiso d S 1 . . H
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
  Na1  .094(3)  .094(3)  .027(2)  .0469(16)  .000  .000
  V1  .0076(3)  .0076(3)  .0102(4)  .0046(3)  -.00007(12)  .00007(12)
  S1  .0084(4)  .0084(4)  .0061(5)  .00418(19)  .000  .000
  O1  .0086(7)  .0101(11)  .0168(10)  .0050(6)  .0030(4)  .0060(9)
  O2  .0170(8)  .0170(8)  .0109(9)  .0127(9)  -.0006(4)  .0006(4)
  O3  .0153(11)  .0153(11)  .0057(15)  .0077(6)  .000  .000
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  Na1 O1 1_455 2.760(2) ?
  Na1 O1 19_655 2.760(2) ?
  Na1 O1 3_665 2.760(2) ?
  Na1 O1 21_445 2.760(2) ?
  Na1 O1 2_545 2.760(2) ?
  Na1 O1 20_565 2.760(2) ?
  Na1 O2 3_665 2.948(2) ?
  Na1 O2 21_445 2.948(2) ?
  Na1 O2 20_565 2.948(2) ?
  Na1 O2 2_545 2.948(2) ?
  Na1 O2 1_455 2.948(2) ?
  Na1 O2 19_655 2.948(2) ?
  V1 O1 2_645 1.9835(9) yes
  V1 O1 . 1.9835(9) yes
  V1 O1 26_565 1.9835(9) yes
  V1 O1 25_655 1.9835(9) yes
  V1 O2 . 2.051(2) yes
  V1 O2 25_655 2.051(2) yes
  V1 Na1 1_655 3.5132(3) ?
  V1 Na1 7 3.5133(3) ?
  S1 O3 . 1.457(4) yes
  S1 O2 . 1.478(2) yes
  S1 O2 2_655 1.478(2) yes
  S1 O2 3_665 1.478(2) yes
  O1 V1 3_765 1.9835(9) ?
  O1 Na1 1_655 2.760(2) ?
  O2 Na1 1_655 2.948(2) ?
_cod_database_code 2011519