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#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1000200.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_1000200
_chemical_name_systematic
;
DIRUBIDIUM ALUMINIUM PENTAFLUORIDE MONOHYDRATE
;
_chemical_formula_structural       '(RB2 AL F5) (H2 O)'
_chemical_formula_sum              'H2 Al F5 O Rb2'
_publ_section_title
;
La structure cristalline de Rb~2~ Al F~5~, H~2~ O. Retour critique sur
le type structural Tl~2~ Al F~5~
;
loop_
_publ_author_name
  'Fourquet, J L'
  'Plet, F'
  'de=Pape, R'
_journal_name_full                 'Revue de Chimie Minerale'
_journal_coden_ASTM                RVCMA8
_journal_volume                    18
_journal_year                      1981
_journal_page_first                19
_journal_page_last                 26
_cell_length_a                     9.604(4)
_cell_length_b                     8.379(4)
_cell_length_c                     7.542(2)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       606.9
_cell_formula_units_Z              4
_exptl_crystal_density_meas        3.4(10)
_symmetry_space_group_name_H-M     'C m c m'
_symmetry_Int_Tables_number        63
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'x,-y,-z'
  'x,y,1/2-z'
  'x,-y,1/2+z'
  '-x,-y,-z'
  '-x,y,z'
  '-x,-y,1/2+z'
  '-x,y,1/2-z'
  '1/2+x,1/2+y,z'
  '1/2+x,1/2-y,-z'
  '1/2+x,1/2+y,1/2-z'
  '1/2+x,1/2-y,1/2+z'
  '1/2-x,1/2-y,-z'
  '1/2-x,1/2+y,z'
  '1/2-x,1/2-y,1/2+z'
  '1/2-x,1/2+y,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Rb1+   1.000
  Al3+   3.000
  F1-   -1.000
  O2-   -2.000
  H1+    1.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
  Rb1   Rb1+   8 g 0.2835(1) 0.2195(1) 0.25 1.  0 d
  Al1   Al3+   4 a 0. 0. 0. 1.  0 d
  F1    F1-    8 e 0.1846(4) 0. 0. 1.  0 d
  F2    F1-    8 f 0. 0.2138(5) 0.0090(5) 1.  0 d
  F3    F1-    4 c 0. 0.9906(8) 0.25 1.  0 d
  O1    O2-    4 c 0. 0.4567(10) 0.25 1.  2 d
  H1    H1+   16 h -1. -1. -1. 0.5  0 dum
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
  Rb1   0.0247(3) -0.0067(3) 0. 0.0194(3) 0. 0.0157(3)
  Al1   0.0126(1) 0. 0. 0.0095(11) -0.0009(9) 0.0061(10)
  F1    0.0142(17) 0. 0. 0.0242(21) -0.0034(17) 0.0166(18)
  F2    0.0308(21) 0. 0. 0.0113(16) 0.0024(18) 0.0172(17)
  F3    0.0292(30) 0. 0. 0.0218(30) 0. 0.0066(21)
  O1    0.0337(44) 0. 0. 0.0237(48) 0. 0.0368(45)
_refine_ls_R_factor_all            0.038