#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006646.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_2006646
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1997
_journal_volume 53
_journal_page_first  1529
_journal_page_last  1531
_publ_section_title
;
Cs~3~H(SeO~4~)~2~ at 300 K by High-Resolution Neutron Powder Diffraction
;
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_[local]_cod_cif_authors_sg_H-M  C2/m
loop_
_publ_author_name
  'Sonntag, Rainer'
  'Melzer, Rolf'
  'Wessels, Thomas'
  'Radaelli, Pablo G.'
_chemical_formula_moiety  'Cs3 H(Se O4)2'
_chemical_formula_sum  'Cs3 H O8 Se2'
_chemical_formula_weight  685.63
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'x+1/2,y+1/2,z'
  '-x,y,-z'
  '1/2-x,1/2+y,-z'
  '-x,-y,-z'
  '1/2-x,+1/2-y,-z'
  'x,-y,z'
  '1/2+x,1/2-y,z'
_cell_length_a  10.8883(4)
_cell_length_b  6.38770(10)
_cell_length_c  8.4404(3)
_cell_angle_alpha  90.0
_cell_angle_beta  112.448(2)
_cell_angle_gamma  90.0
_cell_volume  542.56(3)
_cell_formula_units_Z  2
_cell_measurement_temperature  300
_diffrn_ambient_temperature  300
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
  Cs(1) 0 0 0  .0200(10)
  1
  Cs(2)  .1976(5) 0  .6081(6)  .0280(10)
  1
  Se  .4266(3) 0  .2342(3)  .0174(5) 1
  O(1)  .4862(3)  .2123(4)  .6893(4)  .0254(6) 1
  O(2)  .3921(4) 0  .0209(5)  .0294(8) 1
  O(3)  .2883(5) 0  .2633(5)  .0323(9) 1
  H  .5250(10)
  0  .005(2)  .028(3)  .5
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
  Cs(1) O(1)x4 . 6_556 3.159(3) no
  Cs(1) O(2)x4 . 6_555 3.431(2) no
  Cs(1) O(3)x2 . . 3.077(4) no
  Cs(2) O(1)x2 . 8_455 3.217(6) no
  Cs(2) O(1)x2 . . 3.246(5) no
  Cs(2) O(1)x2 . 4_546 3.138(4) no
  Cs(2) O(2) . 1_556 3.314(5) no
  Cs(2) O(3) . . 3.412(8) no
  Cs(2) O(3)x2 . 4_556 3.358(2) no
  Se O(1)x2 . 7_555 1.640(3) no
  Se O(2) . . 1.694(5) no
  Se O(3) . . 1.615(6) no
  O(1) O(1) . 7_555 2.712(3) no
  O(1) O(2) . 3_656 2.666(4) no
  O(1) O(3) . 3_656 2.698(5) no
  O(2) O(3) . . 2.689(7) no
  O(2) O(2) . 3_655 2.506(7) no
  O(2) H . . 1.51(2) no
  O(2) H . 3_655 1.01(2) no
  H H . 3_655  .52(2) no
_cod_database_code 2006646