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#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1000236.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_1000236
_chemical_name_systematic
;
Sodium calcium aluminium fluoride (2/3/2/14)
;
_chemical_formula_structural       'Na2 Ca3 Al2 F14'
_chemical_formula_sum              'Al2 Ca3 F14 Na2'
_publ_section_title
;
Na~2~ Ca~3~ Al~2~ F~14~: A New Example of a Structure with "Independent
F^-^" - A New Method of Comparison between Fluorides and Oxides of
Different Formula
;
loop_
_publ_author_name
  'Courbion, G'
  'Ferey, G'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    76
_journal_year                      1988
_journal_page_first                426
_journal_page_last                 431
_cell_length_a                     10.257(1)
_cell_length_b                     10.257(1)
_cell_length_c                     10.257(1)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       1079.1
_cell_formula_units_Z              4
_exptl_crystal_density_meas        2.93(3)
_symmetry_space_group_name_H-M     'I 21 3'
_symmetry_Int_Tables_number        199
_symmetry_cell_setting             cubic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'y,z,x'
  'z,x,y'
  '1/2+x,1/2-y,-z'
  '1/2+y,1/2-z,-x'
  '1/2+z,1/2-x,-y'
  '-x,1/2+y,1/2-z'
  '-y,1/2+z,1/2-x'
  '-z,1/2+x,1/2-y'
  '1/2-x,-y,1/2+z'
  '1/2-y,-z,1/2+x'
  '1/2-z,-x,1/2+y'
  '1/2+x,1/2+y,1/2+z'
  '1/2+y,1/2+z,1/2+x'
  '1/2+z,1/2+x,1/2+y'
  'x,-y,1/2-z'
  'y,-z,1/2-x'
  'z,-x,1/2-y'
  '1/2-x,y,-z'
  '1/2-y,z,-x'
  '1/2-z,x,-y'
  '-x,1/2-y,z'
  '-y,1/2-z,x'
  '-z,1/2-x,y'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ca2+   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
  Ca1   Ca2+  12 b 0.4667 0. 0.25 1.  0 d
  Al1   Al3+   8 a 0.2482 0.2482 0.2482 1.  0 d
  Na1   Na1+   8 a 0.0847 0.0847 0.0847 1.  0 d
  F1    F1-   24 c 0.1387(1) 0.3062(1) 0.1206(1) 1.  0 d
  F2    F1-   24 c 0.3640(1) 0.3627(1) 0.1873(1) 1.  0 d
  F3    F1-    8 a 0.4614(1) 0.4614(1) 0.4614(1) 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
  Ca1   0.0078(1) 0. 0. 0.0091(1) 0. 0.0078(1)
  Al1   0.0075(1) -0.0002(1) -0.0002(1) 0.0075(1) -0.0002(1) 0.0075(1)
  Na1   0.0273(2) -0.0088(2) -0.0088(2) 0.0273(2) -0.0088(2) 0.0273(2)
  F1    0.0114(2) 0.0025(2) -0.0029(2) 0.0127(2) -0.0007(2) 0.0125(2)
  F2    0.0131(2) 0.0026(2) -0.0006(2) 0.0147(2) -0.0059(2) 0.0154(2)
  F3    0.0104(1) 0.0014(2) 0.0014(2) 0.0104(1) 0.0014(2) 0.0104(1)
_refine_ls_R_factor_all            0.032