data_1000418
_chemical_name_systematic
;
Sodium calcium aluminium fluoride (4.03/4/7/33)
;
_chemical_formula_structural       'Na4.032 Ca4 Al7 F33'
_chemical_formula_sum              'Al7 Ca4 F33 Na4.032'
_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                     10.781(3)
_cell_length_b                     10.781(3)
_cell_length_c                     10.781(3)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       1253.1
_cell_formula_units_Z              2
_exptl_crystal_density_meas        2.83
_symmetry_space_group_name_H-M     'I m -3 m'
_symmetry_Int_Tables_number        229
_symmetry_cell_setting             cubic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'y,z,x'
  'z,x,y'
  'x,z,y'
  'y,x,z'
  'z,y,x'
  'x,-y,-z'
  'y,-z,-x'
  'z,-x,-y'
  'x,-z,-y'
  'y,-x,-z'
  'z,-y,-x'
  '-x,y,-z'
  '-y,z,-x'
  '-z,x,-y'
  '-x,z,-y'
  '-y,x,-z'
  '-z,y,-x'
  '-x,-y,z'
  '-y,-z,x'
  '-z,-x,y'
  '-x,-z,y'
  '-y,-x,z'
  '-z,-y,x'
  '-x,-y,-z'
  '-y,-z,-x'
  '-z,-x,-y'
  '-x,-z,-y'
  '-y,-x,-z'
  '-z,-y,-x'
  '-x,y,z'
  '-y,z,x'
  '-z,x,y'
  '-x,z,y'
  '-y,x,z'
  '-z,y,x'
  'x,-y,z'
  'y,-z,x'
  'z,-x,y'
  'x,-z,y'
  'y,-x,z'
  'z,-y,x'
  'x,y,-z'
  'y,z,-x'
  'z,x,-y'
  'x,z,-y'
  'y,x,-z'
  'z,y,-x'
  '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'
  '1/2+x,1/2+z,1/2+y'
  '1/2+y,1/2+x,1/2+z'
  '1/2+z,1/2+y,1/2+x'
  '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'
  '1/2+x,1/2-z,1/2-y'
  '1/2+y,1/2-x,1/2-z'
  '1/2+z,1/2-y,1/2-x'
  '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'
  '1/2-x,1/2+z,1/2-y'
  '1/2-y,1/2+x,1/2-z'
  '1/2-z,1/2+y,1/2-x'
  '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'
  '1/2-x,1/2-z,1/2+y'
  '1/2-y,1/2-x,1/2+z'
  '1/2-z,1/2-y,1/2+x'
  '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'
  '1/2-x,1/2-z,1/2-y'
  '1/2-y,1/2-x,1/2-z'
  '1/2-z,1/2-y,1/2-x'
  '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'
  '1/2-x,1/2+z,1/2+y'
  '1/2-y,1/2+x,1/2+z'
  '1/2-z,1/2+y,1/2+x'
  '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'
  '1/2+x,1/2-z,1/2+y'
  '1/2+y,1/2-x,1/2+z'
  '1/2+z,1/2-y,1/2+x'
  '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'
  '1/2+x,1/2+z,1/2-y'
  '1/2+y,1/2+x,1/2-z'
  '1/2+z,1/2+y,1/2-x'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Na1+   1.000
  Ca2+   2.000
  Al3+   2.995
  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+  12 d 0.25 0. 0.5 0.672(8)  0 d
  Ca1   Ca2+   8 c 0.25 0.25 0.25 1.  0 d
  Al1   Al3+   2 a 0. 0. 0. 1.  0 d
  Al2   Al3+  12 e 0.3298(1) 0. 0. 1.  0 d
  F1    F1-    6 b 0. 0.5 0.5 1.  0 d
  F2    F1-   48 k 0.1159(1) 0.1159(1) 0.3363(2) 1.  0 d
  F3    F1-   48 k 0.0239(5) 0.0239(5) 0.1633(4) 0.25  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
  Na1   0.0208(19) 0. 0. 0.0254(14) 0. 0.0254(14)
  Ca1   0.0109(3) 0.0001(3) 0.0001(3) 0.0109(3) 0.0001(3) 0.0109(3)
  Al1   0.0082(7) 0. 0. 0.0082(7) 0. 0.0082(7)
  Al2   0.0085(8) 0. 0. 0.0097(5) 0. 0.0097(5)
  F1    0.0108(25) 0. 0. 0.0376(19) 0. 0.0376(19)
  F2    0.0293(7) 0.0103(7) 0.0103(7) 0.0293(7) -0.0169(9) 0.0293(7)
  F3    0.0224(42) -0.0011(15) -0.0011(15) 0.0224(42) -0.0060(27) 0.0113(22)
_refine_ls_R_factor_all            0.051