#------------------------------------------------------------------------------
#$Date: 2012-02-28 14:14:52 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35911 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/04/1000454.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_1000454
_chemical_name_systematic          'Rubidium tetrafluoroaluminate'
_chemical_formula_structural       'Rb (Al F4)'
_chemical_formula_sum              'Al F4 Rb'
_publ_section_title
;
Structural phase transitions in ferroelastic Rb al F4: I. DSC, x-ray
powder diffraction investigations and neutron powder profile refinement
of the structures
;
loop_
_publ_author_name
  'Bulou, A'
  'Nouet, J'
_journal_name_full                 'Journal of Physics C'
_journal_coden_ASTM                JPSOAW
_journal_volume                    15
_journal_year                      1982
_journal_page_first                183
_journal_page_last                 196
_cell_length_a                     5.1375(1)
_cell_length_b                     5.1375(1)
_cell_length_c                     6.2912(1)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       166.0
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'P 4/m b m'
_symmetry_Int_Tables_number        127
_symmetry_cell_setting             tetragonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,z'
  '1/2+x,1/2-y,z'
  '1/2-x,1/2+y,z'
  '-y,x,z'
  'y,-x,z'
  '1/2+y,1/2+x,z'
  '1/2-y,1/2-x,z'
  '-x,-y,-z'
  'x,y,-z'
  '1/2-x,1/2+y,-z'
  '1/2+x,1/2-y,-z'
  'y,-x,-z'
  '-y,x,-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+   2 c 0. 0.5 0.5 1.  0 d
  Al1   Al3+   2 a 0. 0. 0. 1.  0 d
  F1    F1-    4 g 0.2801(3) 0.2199(3) 0. 1.  0 d
  F2    F1-    4 e 0. 0. 0.2771(4) 1.  0 d
loop_
_atom_site_aniso_label
_atom_site_aniso_B_11
_atom_site_aniso_B_12
_atom_site_aniso_B_13
_atom_site_aniso_B_22
_atom_site_aniso_B_23
_atom_site_aniso_B_33
  Rb1   1.2(1) 0. 0. 1.2(1) 0. 4.5(2)
  F1    1.40(8) -1.01(7) 0. 1.40(8) 0. 4.3(1)
  F2    2.43(9) 0. 0. 2.43(9) 0. 1.6(2)
_refine_ls_R_factor_all            0.0304
_cod_database_code 1000454