#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2011468.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_2011468
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  e422
_journal_page_last  e422
_publ_section_title
;
Cesium vanadium selenite, Cs(VO~2~)~3~(SeO~3~)~2~
;
loop_
_publ_author_name
  'Harrison, William T. A.'
_chemical_formula_moiety  ' Cs, (V O2)3, (Se O3)2 '
_chemical_formula_sum  'Cs O12 Se2 V3'
_chemical_formula_weight  635.65
_chemical_melting_point  'decomposes before melting'
_symmetry_cell_setting  hexagonal
_symmetry_space_group_name_H-M  'P 63'
_symmetry_space_group_name_Hall  'P 6c'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-y, x-y, z'
  '-x+y, -x, z'
  '-x, -y, z+1/2'
  'y, -x+y, z+1/2'
  'x-y, x, z+1/2'
_cell_length_a  7.1613(5)
_cell_length_b  7.1613(5)
_cell_length_c  11.6184(8)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  120.00
_cell_volume  516.01(6)
_cell_formula_units_Z  2
_cell_measurement_temperature  298(2)
_exptl_crystal_density_diffrn  4.091
_diffrn_ambient_temperature  298(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
  Cs1  .3333  .6667  .98245(5)  .02018(18) Uani d S 1 . . Cs
  V1  .78873(16)  .12114(15)  .79392(8)  .00958(19) Uani d . 1 . . V
  Se1  .6667  .3333 1.01597(7)  .0105(2) Uani d S 1 . . Se
  Se2 1.0000  .0000  .57510(9)  .00937(19) Uani d S 1 . . Se
  O1  .8021(6)  .2192(6)  .9539(3)  .0129(8) Uani d . 1 . . O
  O2  .8868(6)  .1348(6)  .6387(3)  .0124(8) Uani d . 1 . . O
  O3  .5441(6)  .0792(7)  .7650(4)  .0152(8) Uani d . 1 . . O
  O4  .7461(6)  -.1225(7)  .8265(4)  .0130(8) Uani d . 1 . . O
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
  Cs1  .0165(2)  .0165(2)  .0275(3)  .00825(12)  .000  .000
  V1  .0071(5)  .0071(5)  .0138(4)  .0030(4)  .0003(3)  .0003(3)
  Se1  .0108(3)  .0108(3)  .0099(4)  .00541(16)  .000  .000
  Se2  .0094(3)  .0094(3)  .0093(3)  .00471(13)  .000  .000
  O1  .014(2)  .016(2)  .0121(19)  .0107(17)  -.0007(13)  -.0006(13)
  O2  .012(2)  .0105(19)  .0156(19)  .0061(16)  .0016(14)  .0001(13)
  O3  .0084(18)  .0146(19)  .024(2)  .0067(15)  -.0013(16)  -.0013(18)
  O4  .0124(19)  .0124(19)  .0164(17)  .0079(16)  .0032(17)  .0031(15)
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
  Cs1 O4 2 3.137(4) ?
  Cs1 O4 3_665 3.137(4) ?
  Cs1 O4 1_565 3.137(4) ?
  Cs1 O2 4_665 3.169(4) ?
  Cs1 O2 6 3.169(4) ?
  Cs1 O2 5_565 3.169(4) ?
  Cs1 O1 1_455 3.558(4) ?
  Cs1 O1 3_675 3.558(4) ?
  Cs1 O1 2_655 3.558(4) ?
  Cs1 O3 2 3.596(4) ?
  Cs1 O3 1_565 3.596(4) ?
  Cs1 O3 3_665 3.596(4) ?
  V1 O3 . 1.657(4) ?
  V1 O4 . 1.658(4) ?
  V1 O2 . 1.920(4) ?
  V1 O1 . 1.972(4) ?
  V1 O4 3_765 2.176(4) ?
  V1 O3 2_655 2.178(4) ?
  Se1 O1 . 1.709(4) ?
  Se1 O1 3_665 1.709(4) ?
  Se1 O1 2_655 1.709(4) ?
  Se2 O2 3_765 1.708(4) ?
  Se2 O2 2_645 1.708(4) ?
  Se2 O2 . 1.708(4) ?