#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1000175.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_1000175
_chemical_name_systematic          'Rubidium aluminium tetrafluoride - $-beta'
_chemical_formula_structural       'Rb Al F4'
_chemical_formula_sum              'Al F4 Rb'
_publ_section_title
;
 Rb Al F~4~: Structure of Its $-beta Metastable Form and Description of
the Mechanism of Its Irreversible and Topotactic Phase Transition $-
beta to $-alpha
;
loop_
_publ_author_name
  'Fourquet, J L'
  'Plet, F'
  'de=Pape, R'
_journal_name_full                 'Acta Crystallographica B (24,1968-38,1982)'
_journal_coden_ASTM                ACBCAR
_journal_volume                    36
_journal_year                      1980
_journal_page_first                1997
_journal_page_last                 2000
_cell_length_a                     11.666(5)
_cell_length_b                     11.666(5)
_cell_length_c                     12.551(6)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       1708.1
_cell_formula_units_Z              20
_symmetry_space_group_name_H-M     'I -4 c 2'
_symmetry_Int_Tables_number        120
_symmetry_cell_setting             tetragonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,z'
  '-x,y,1/2+z'
  'x,-y,1/2+z'
  '-y,x,-z'
  'y,-x,-z'
  '-y,-x,1/2-z'
  'y,x,1/2-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-y,1/2+x,1/2-z'
  '1/2+y,1/2-x,1/2-z'
  '1/2-y,1/2-x,-z'
  '1/2+y,1/2+x,-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Rb1+   1.000
  Al3+   3.000
  F1-   -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+   4 a 0. 0. 0.25 1.  0 d
  Rb2   Rb1+  16 i 0.3415(2) 0.8404(2) 0.6881 1.  0 d
  Al1   Al3+   4 d 0.5 0. 0. 1.  0 d
  Al2   Al3+  16 i 0.7926(1) 0.0763(1) 0.0007(7) 1.  0 d
  F1    F1-   16 i 0.3445(2) 0.0011(2) 0.0015(11) 1.  0 d
  F2    F1-   16 i 0.1419(2) 0.0667(2) 0.0012(16) 1.  0 d
  F3    F1-   16 i 0.0777(10) 0.2061(9) 0.1385(10) 1.  0 d
  F4    F1-   16 i -0.0801(9) -0.2111(9) -0.1400(8) 1.  0 d
  F5    F1-    8 h 0.2184(2) -0.2816(2) 0.5 1.  0 d
  F6    F1-    8 g 0. 0.5 0.1379(3) 1.  0 d
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   0.0158(3) 0.0061(22) 0. 0.0158(3) 0. 0.0241(6)
  Rb2   0.0320(11) -0.0059(2) 0.0104(11) 0.0174(9) 0.0027(10) 0.0226(3)
  Al1   0.0063(7) -0.0013(11) 0. 0.0063(7) 0. 0.0106(13)
  Al2   0.0059(6) 0.0004(5) 0.0045(26) 0.0061(7) 0.0059(38) 0.0116(7)
  F1    0.0082(13) -0.0022(10) 0.0083(42) 0.0119(13) 0.0110(53) 0.0285(20)
  F2    0.0108(15) 0.0025(10) -0.0066(62) 0.0075(13) 0.0062(71) 0.0398(20)
  F3    0.0351(26) -0.0019(18) 0.0010(21) 0.0181(23) -0.0062(21) 0.0233(22)
  F4    0.0198(49) -0.0041(36) -0.0014(33) 0.0178(42) 0.0048(31) 0.0024(38)
  F5    0.0099(11) 0.0006(14) 0.0019(68) 0.0099(11) -0.0019(68) 0.0281(23)
  F6    0.0081(57) -0.0103(19) 0. 0.0401(74) 0. 0.0096(19)
_refine_ls_R_factor_all            0.0178