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#$Date: 2014-07-11 17:35:18 +0300 (Fri, 11 Jul 2014) $
#$Revision: 120071 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/04/1000417.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_1000417
_chemical_name_systematic
;
Sodium calcium pentafluoroaluminate fluoride - $-beta
;
_chemical_formula_structural       'Na Ca (Al F5) F'
_chemical_formula_sum              'Al Ca F6 Na'
_publ_section_title
;
The Na F - Ca F2 - Al F3 system: structures of $-beta- Na Ca Al F6 and
Na4 Ca4 Al7 F33
;
loop_
_publ_author_name
  'Hemon, A'
  'Courbion, G'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    84
_journal_year                      1990
_journal_page_first                153
_journal_page_last                 164
_cell_length_a                     8.9295(9)
_cell_length_b                     8.9295(9)
_cell_length_c                     5.0642(2)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       349.7
_cell_formula_units_Z              3
_exptl_crystal_density_meas        2.88
_symmetry_space_group_name_H-M     'P 3 2 1'
_symmetry_Int_Tables_number        150
_symmetry_cell_setting             trigonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-y,x-y,z'
  'y-x,-x,z'
  'y,x,-z'
  '-x,y-x,-z'
  'x-y,-y,-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ca2+   2.000
  Na1+   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
  Ca1   Ca2+   3 e 0.3720(3) 0. 0. 1.  0 d
  Na1   Na1+   3 f 0.7145(6) 0. 0.5 1.  0 d
  Al1   Al3+   1 a 0. 0. 0. 1.  0 d
  Al2   Al3+   2 d 0.3333 0.6667 0.499(1) 1.  0 d
  F1    F1-    6 g 0.9136(5) 0.1041(6) 0.796(1) 1.  0 d
  F2    F1-    6 g 0.5541(5) 0.4101(6) 0.703(1) 1.  0 d
  F3    F1-    6 g 0.2517(6) 0.7771(7) 0.703(1) 1.  0 d
_refine_ls_R_factor_all            0.032
_cod_database_code 1000417
_journal_paper_doi 10.1016/0022-4596(90)90194-3