#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2011082.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_2011082
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  731
_journal_page_last  734
_publ_section_title
;
 The structures at 293 and 12 K of the \a-alums RbCr(SO~4~)~2~.12H~2~O
 and CsCr(SeO~4~)~2~.12H~2~O
;
loop_
_publ_author_name
  'Figgis, Brian N.'
  'Reynolds, Philip A.'
  'Sobolev, Alexandre N.'
_chemical_name_common  'Caesium chromium bis(selenate) dodecahydrate'
_chemical_formula_moiety  'Cs Cr (Se O4)2, 12H2 O'
_chemical_formula_sum            'Cr Cs H24 O20 Se2'
_[local]_cod_chemical_formula_sum_orig 'H24 Cr Cs O20 Se2'
_chemical_formula_weight  687.02
_symmetry_cell_setting  Cubic
_symmetry_space_group_name_H-M  'P a -3'
_symmetry_space_group_name_Hall  '-P 2ac 2ab 3'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, -y, z+1/2'
  '-x, y+1/2, -z+1/2'
  'x+1/2, -y+1/2, -z'
  'z, x, y'
  'z+1/2, -x+1/2, -y'
  '-z+1/2, -x, y+1/2'
  '-z, x+1/2, -y+1/2'
  'y, z, x'
  '-y, z+1/2, -x+1/2'
  'y+1/2, -z+1/2, -x'
  '-y+1/2, -z, x+1/2'
  '-x, -y, -z'
  'x-1/2, y, -z-1/2'
  'x, -y-1/2, z-1/2'
  '-x-1/2, y-1/2, z'
  '-z, -x, -y'
  '-z-1/2, x-1/2, y'
  'z-1/2, x, -y-1/2'
  'z, -x-1/2, y-1/2'
  '-y, -z, -x'
  'y, -z-1/2, x-1/2'
  '-y-1/2, z-1/2, x'
  'y-1/2, z, -x-1/2'
_cell_length_a  12.522(3)
_cell_length_b  12.522(3)
_cell_length_c  12.522(3)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  1963.5(8)
_cell_formula_units_Z  4
_cell_measurement_temperature  12(2)
_exptl_crystal_density_diffrn  2.324
_diffrn_ambient_temperature  12(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
  Cs  .0000  .0000  .0000  .00401(8) Uani d S 1 . . Cs
  Cr  .5000  .5000  .5000  .00283(13) Uani d S 1 . . Cr
  Se  .182558(13)  .182558(13)  .182558(13)  .00297(9) Uani d S 1 . . Se
  O1  .25820(10)  .25820(10)  .25820(10)  .0077(4) Uani d S 1 . . O
  O2  .06066(10)  .17818(11)  .23076(10)  .0066(2) Uani d . 1 . . O
  O11  -.14282(11)  .20648(11)  .04845(11)  .0074(2) Uani d D 1 . . O
  O12  .34334(11)  .49408(11)  .50842(11)  .0060(2) Uani d D 1 . . O
  H1  -.164(3)  .208(4)  .1128(14)  .069(15) Uiso d D 1 . . H
  H2  -.1937(18)  .221(3)  .007(2)  .024(8) Uiso d D 1 . . H
  H3  .313(2)  .478(3)  .5664(15)  .033(9) Uiso d D 1 . . H
  H4  .299(2)  .483(3)  .458(2)  .033(9) Uiso d D 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
  Cs  .00401(8)  .00401(8)  .00401(8)  .00036(5)  .00036(5)  .00036(5)
  Cr  .00283(13)  .00283(13)  .00283(13)  -.00016(13)  -.00016(13)
  -.00016(13)
  Se  .00297(9)  .00297(9)  .00297(9)  .00020(6)  .00020(6)  .00020(6)
  O1  .0077(4)  .0077(4)  .0077(4)  -.0016(4)  -.0016(4)  -.0016(4)
  O2  .0042(5)  .0070(5)  .0087(6)  .0007(5)  .0034(5)  .0015(5)
  O11  .0060(5)  .0090(6)  .0073(6)  -.0001(5)  -.0002(5)  .0010(5)
  O12  .0041(6)  .0089(6)  .0049(6)  -.0009(4)  -.0002(4)  .0002(5)
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
  Cs O11 9 3.202(2) no
  Cs O11 5 3.202(2) no
  Cs O11 21 3.202(2) no
  Cs O11 . 3.202(2) yes
  Cs O11 17 3.202(2) no
  Cs O11 13 3.202(2) no
  Cs O2 21 3.729(2) no
  Cs O2 17 3.729(2) no
  Cs O2 13 3.729(2) no
  Cs O2 . 3.729(2) yes
  Cs O2 9 3.729(2) no
  Cs O2 5 3.729(2) no
  Cr O12 . 1.9660(10)
  yes
  Cr O12 5 1.9660(10)
  no
  Cr O12 21_666 1.9660(10)
  no
  Cr O12 13_666 1.9660(10)
  no
  Cr O12 17_666 1.9660(10)
  no
  Cr O12 9 1.9660(10)
  no
  Se O1 . 1.641(2) yes
  Se O2 . 1.6420(10)
  yes
  Se O2 9 1.6420(10)
  no
  Se O2 5 1.6420(10)
  no
  O11 H1 .  .849(10) no
  O11 H2 .  .844(10) no
  O12 H3 .  .844(10) no
  O12 H4 .  .849(10) no
_cod_database_code 2011082