#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1000149.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_1000149
_chemical_name_systematic
;
Sodium calcium hexafluoroaluminate - $-alpha
;
_chemical_formula_structural       'Na Ca (Al F6)'
_chemical_formula_sum              'Al Ca F6 Na'
_publ_section_title
;
Structure of $-alpha-(Na Ca Al F6) determined ab initio from
conventional powder diffraction data
;
loop_
_publ_author_name
  'Le Bail, A'
  'Hemon-Ribaud, A'
  'Courbion, G'
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_coden_ASTM                EJSCE5
_journal_volume                    35
_journal_year                      1998
_journal_page_first                265
_journal_page_last                 272
_cell_length_a                     8.7423(3)
_cell_length_b                     5.1927(2)
_cell_length_c                     20.35139(90)
_cell_angle_alpha                  90
_cell_angle_beta                   91.499(2)
_cell_angle_gamma                  90
_cell_volume                       923.6
_cell_formula_units_Z              8
_symmetry_space_group_name_H-M     'P 1 21/c 1'
_symmetry_Int_Tables_number        14
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,1/2+y,1/2-z'
  '-x,-y,-z'
  'x,1/2-y,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Na1+   1.000
  Ca2+   2.000
  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
  Na1   Na1+   4 e 0.9768(10) 0.2543(14) 0.1781(4) 1.  0 d
  Na2   Na1+   4 e 0.9681(11) 0.2734(14) 0.4413(4) 1.  0 d
  Ca1   Ca2+   4 e 0.6403(5) 0.2375(8) 0.3108(3) 1.  0 d
  Ca2   Ca2+   4 e 0.6357(5) 0.3219(7) 0.5623(3) 1.  0 d
  Al1   Al3+   4 e 0.2588(9) 0.2561(16) 0.3189(4) 1.  0 d
  Al2   Al3+   4 e 0.2528(9) 0.1903(12) 0.5688(4) 1.  0 d
  F1    F1-    4 e 0.6290(11) 0.6261(19) 0.4777(5) 1.  0 d
  F2    F1-    4 e 0.5863(10) 0.6137(19) 0.6397(5) 1.  0 d
  F3    F1-    4 e 0.7338(9) 0.0827(18) 0.4824(5) 1.  0 d
  F4    F1-    4 e 0.3809(10) 0.1003(19) 0.2626(6) 1.  0 d
  F5    F1-    4 e 0.1625(10) -0.0247(17) 0.6328(5) 1.  0 d
  F6    F1-    4 e 0.1643(11) 0.4377(20) 0.3814(5) 1.  0 d
  F7    F1-    4 e 0.2357(9) 0.4669(19) 0.6229(5) 1.  0 d
  F8    F1-    4 e 0.5786(10) 0.5944(18) 0.8821(6) 1.  0 d
  F9    F1-    4 e 0.9132(11) 0.6404(19) 0.2260(5) 1.  0 d
  F10   F1-    4 e 0.7403(10) 0.0217(18) 0.2307(5) 1.  0 d
  F11   F1-    4 e 0.7551(9) 0.0334(18) 0.6259(5) 1.  0 d
  F12   F1-    4 e 0.0748(11) 0.2790(16) 0.5398(5) 1.  0 d
_refine_ls_R_factor_all            0.052