#------------------------------------------------------------------------------
#$Date: 2012-02-28 14:14:52 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35911 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/01/1000106.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_1000106
_chemical_name_systematic          'Caesium tetrafluoroaluminate - $-beta'
_chemical_formula_structural       'Cs (Al F4)'
_chemical_formula_sum              'Al Cs F4'
_publ_section_title
;
Polymorphism of CsAlF~4~.Synthesis and structure of two new crystalline
forms
;
loop_
_publ_author_name
  'Bentrup, U'
  'Le Bail, A'
  'Duroy, H'
  'Fourquet, J L'
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_coden_ASTM                EJSCE5
_journal_volume                    29
_journal_year                      1992
_journal_page_first                371
_journal_page_last                 381
_cell_length_a                     11.8101(4)
_cell_length_b                     11.8101(4)
_cell_length_c                     13.3741(6)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       1865.4
_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
  Cs1+   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
  Cs1   Cs1+   4 a 0. 0. 0.25 1.  0 d
  Cs2   Cs1+  16 i 0.3391(3) 0.8414(3) 0.6850(1) 1.  0 d
  Al1   Al3+   4 d 0.5 0. 0. 1.  0 d
  Al2   Al3+  16 i 0.7927(3) 0.0764(3) 0.006(1) 1.  0 d
  F1    F1-   16 i 0.3445(5) -0.0004(4) 0.011(1) 1.  0 d
  F2    F1-   16 i 0.1398(5) 0.0717(5) 0.0115(9) 1.  0 d
  F3    F1-   16 i 0.072(1) 0.219(1) 0.131(1) 1.  0 d
  F4    F1-   16 i 0.920(1) 0.801(1) 0.872(1) 1.  0 d
  F5    F1-    8 h 0.2156(4) 0.7156(4) 0.5 1.  0 d
  F6    F1-    8 g 0. 0.5 0.1338(6) 1.  0 d
_refine_ls_R_factor_all            0.038
_cod_database_code 1000106