#------------------------------------------------------------------------------
#$Date: 2012-02-28 14:14:52 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35911 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/04/1000419.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_1000419
_chemical_name_systematic
;
Sodium cadmium pentafluoroaluminate fluoride
;
_chemical_formula_structural       'Na Cd (Al F5) F'
_chemical_formula_sum              'Al Cd F6 Na'
_publ_section_title
;
Na Cd Al F6: a new structure with (Al F5)n(2n-) chains and "independent
F(-)"
;
loop_
_publ_author_name
  'Hemon, A'
  'Courbion, G'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    86
_journal_year                      1990
_journal_page_first                249
_journal_page_last                 254
_cell_length_a                     12.506(1)
_cell_length_b                     3.6406(6)
_cell_length_c                     9.902(1)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       450.8
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P n m a'
_symmetry_Int_Tables_number        62
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2+x,1/2-y,1/2-z'
  '-x,1/2+y,-z'
  '1/2-x,-y,1/2+z'
  '-x,-y,-z'
  '1/2-x,1/2+y,1/2+z'
  'x,1/2-y,z'
  '1/2+x,y,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Cd2+   2.000
  Al3+   3.000
  Na1+   1.000
  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
  Cd1   Cd2+   4 c 0.1197 0.25 0.4998 1.  0 d
  Al1   Al3+   4 c 0.3354(1) 0.25 0.6802(1) 1.  0 d
  Na1   Na1+   4 c 0.4142(1) 0.25 0.3255(1) 1.  0 d
  F1    F1-    4 c 0.3000(1) 0.25 0.5046(2) 1.  0 d
  F2    F1-    4 c 0.4728(1) 0.25 0.6443(2) 1.  0 d
  F3    F1-    4 c 0.1663(2) 0.25 0.1868(2) 1.  0 d
  F4    F1-    4 c 0.3567(1) 0.25 0.8611(2) 1.  0 d
  F5    F1-    4 c 0.4574(1) 0.25 0.0977(2) 1.  0 d
  F6    F1-    4 c 0.1925(1) 0.25 0.7138(2) 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
  Cd1   0.0095(1) 0. -0.0016(1) 0.0079(1) 0. 0.0113(1)
  Al1   0.0080(3) 0. -0.0012(3) 0.0056(3) 0. 0.0082(4)
  Na1   0.0144(5) 0. 0.0050(5) 0.0126(5) 0. 0.0111(6)
  F1    0.0139(8) 0. -0.0008(7) 0.0187(9) 0. 0.0072(8)
  F2    0.0106(8) 0. 0.0009(7) 0.0165(9) 0. 0.0226(11)
  F3    0.0251(10) 0. 0.0017(8) 0.0062(7) 0. 0.0208(11)
  F4    0.0192(8) 0. -0.0037(7) 0.0113(8) 0. 0.0094(9)
  F5    0.0104(7) 0. 0.0009(6) 0.0107(8) 0. 0.0104(8)
  F6    0.0095(7) 0. -0.0003(6) 0.0189(9) 0. 0.0116(9)
_refine_ls_R_factor_all            0.019
_cod_database_code 1000419