#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2011080.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_2011080
_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  'Rubidium chromium sulfate dodecahydrate'
_chemical_formula_moiety  'Rb Cr (S O4)2, 12H2 O'
_chemical_formula_sum  'H24 Cr O20 Rb S2'
_chemical_formula_weight  545.78
_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  12.241(2)
_cell_length_b  12.241(2)
_cell_length_c  12.241(2)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  1834.2(5)
_cell_formula_units_Z  4
_cell_measurement_temperature  12(2)
_exptl_crystal_density_diffrn  1.976
_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
  Rb  .0000  .0000  .0000  .00633(10) Uani d S 1 . . Rb
  Cr  .5000  .5000  .5000  .00326(11) Uani d S 1 . . Cr
  S1  .18551(2)  .18551(2)  .18551(2)  .00419(12) Uani d S 1 . . S
  O1  .25528(7)  .25528(7)  .25528(7)  .0089(3) Uani d S 1 . . O
  O2  .07270(7)  .18407(8)  .22894(8)  .00765(19) Uani d . 1 . . O
  O11  -.14175(8)  .19772(8)  .04938(9)  .0080(2) Uani d . 1 . . O
  O12  .34010(8)  .49132(8)  .51150(8)  .00650(19) Uani d . 1 . . O
  H1  -.1628(19)  .2029(18)  .109(2)  .029(6) Uiso d . 1 . . H
  H2  -.1850(18)  .2115(17)  .0076(16)  .018(5) Uiso d . 1 . . H
  H3  .312(2)  .4720(19)  .568(2)  .038(7) Uiso d . 1 . . H
  H4  .301(2)  .4783(19)  .458(2)  .036(7) Uiso 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
  Rb  .00633(10)  .00633(10)  .00633(10)  .00195(6)  .00195(6)  .00195(6)
  Cr  .00326(11)  .00326(11)  .00326(11)  -.00002(9)  -.00002(9)  -.00002(9)
  S1  .00419(12)  .00419(12)  .00419(12)  .00038(10)  .00038(10)  .00038(10)
  O1  .0089(3)  .0089(3)  .0089(3)  -.0021(3)  -.0021(3)  -.0021(3)
  O2  .0052(4)  .0080(4)  .0098(4)  .0008(3)  .0034(3)  .0017(3)
  O11  .0073(4)  .0100(4)  .0067(4)  .0003(3)  -.0005(4)  .0010(3)
  O12  .0040(4)  .0095(4)  .0059(4)  -.0013(3)  .0000(3)  .0006(3)
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
  Rb O11 13 3.0390(10)
  no
  Rb O11 . 3.0390(10)
  yes
  Rb O11 9 3.0390(10)
  no
  Rb O11 21 3.0390(10)
  no
  Rb O11 17 3.0390(10)
  no
  Rb O11 5 3.0390(10)
  no
  Rb O2 5 3.7040(10)
  no
  Rb O2 13 3.7040(10)
  no
  Rb O2 9 3.7040(10)
  no
  Rb O2 17 3.7040(10)
  no
  Rb O2 . 3.7040(10)
  yes
  Rb O2 21 3.7040(10)
  no
  Cr O12 5 1.9650(10)
  no
  Cr O12 21_666 1.9650(10)
  no
  Cr O12 9 1.9650(10)
  no
  Cr O12 13_666 1.9650(10)
  no
  Cr O12 17_666 1.9650(10)
  no
  Cr O12 . 1.9650(10)
  yes
  S1 O1 . 1.479(2) yes
  S1 O2 5 1.4798(9) no
  S1 O2 9 1.4798(9) no
  S1 O2 . 1.4798(9) yes
  O11 H1 .  .78(3) no
  O11 H2 .  .76(2) no
  O12 H3 .  .81(3) no
  O12 H4 .  .83(3) no