data_global
_amcsd_formula_title 'Na4Ca4Al7F33'
loop_
_publ_author_name
'Hemon A'
'Courbion G'
_journal_name_full 'Journal of Solid State Chemistry'
_journal_volume 84 
_journal_year 1990
_journal_page_first 153
_journal_page_last 164
_publ_section_title
;
 The NaF - CaF2 - AlF3 system: structures of beta-NaCaAlF6 and Na4Ca4Al7F33
 _cod_database_code 1000418
;
_database_code_amcsd 0013670
_chemical_formula_sum 'Na4.032 Ca4 Al7 F33'
_cell_length_a 10.781
_cell_length_b 10.781
_cell_length_c 10.781
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 1253.075
_exptl_crystal_density_diffrn      2.833
_symmetry_space_group_name_H-M 'I m 3 m'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2+y,1/2+z'
  'z,-x,y'
  '1/2+z,1/2-x,1/2+y'
  '-y,z,-x'
  '1/2-y,1/2+z,1/2-x'
  'x,-y,z'
  '1/2+x,1/2-y,1/2+z'
  '-z,x,-y'
  '1/2-z,1/2+x,1/2-y'
  'y,-z,x'
  '1/2+y,1/2-z,1/2+x'
  '-x,y,-z'
  '1/2-x,1/2+y,1/2-z'
  'x,-z,-y'
  '1/2+x,1/2-z,1/2-y'
  '-z,y,x'
  '1/2-z,1/2+y,1/2+x'
  'y,-x,-z'
  '1/2+y,1/2-x,1/2-z'
  '-x,z,y'
  '1/2-x,1/2+z,1/2+y'
  'z,-y,-x'
  '1/2+z,1/2-y,1/2-x'
  '-y,x,z'
  '1/2-y,1/2+x,1/2+z'
  'x,z,y'
  '1/2+x,1/2+z,1/2+y'
  '-z,-y,-x'
  '1/2-z,1/2-y,1/2-x'
  'y,x,z'
  '1/2+y,1/2+x,1/2+z'
  '-x,-z,-y'
  '1/2-x,1/2-z,1/2-y'
  'z,y,x'
  '1/2+z,1/2+y,1/2+x'
  '-y,-x,-z'
  '1/2-y,1/2-x,1/2-z'
  'z,x,-y'
  '1/2+z,1/2+x,1/2-y'
  '-y,-z,x'
  '1/2-y,1/2-z,1/2+x'
  'x,y,-z'
  '1/2+x,1/2+y,1/2-z'
  '-z,-x,y'
  '1/2-z,1/2-x,1/2+y'
  'y,z,-x'
  '1/2+y,1/2+z,1/2-x'
  '-x,-y,z'
  '1/2-x,1/2-y,1/2+z'
  '-z,x,y'
  '1/2-z,1/2+x,1/2+y'
  'y,-z,-x'
  '1/2+y,1/2-z,1/2-x'
  '-x,y,z'
  '1/2-x,1/2+y,1/2+z'
  'z,-x,-y'
  '1/2+z,1/2-x,1/2-y'
  '-y,z,x'
  '1/2-y,1/2+z,1/2+x'
  'x,-y,-z'
  '1/2+x,1/2-y,1/2-z'
  '-x,z,-y'
  '1/2-x,1/2+z,1/2-y'
  'z,-y,x'
  '1/2+z,1/2-y,1/2+x'
  '-y,x,-z'
  '1/2-y,1/2+x,1/2-z'
  'x,-z,y'
  '1/2+x,1/2-z,1/2+y'
  '-z,y,-x'
  '1/2-z,1/2+y,1/2-x'
  'y,-x,z'
  '1/2+y,1/2-x,1/2+z'
  '-x,-z,y'
  '1/2-x,1/2-z,1/2+y'
  'z,y,-x'
  '1/2+z,1/2+y,1/2-x'
  '-y,-x,z'
  '1/2-y,1/2-x,1/2+z'
  'x,z,-y'
  '1/2+x,1/2+z,1/2-y'
  '-z,-y,x'
  '1/2-z,1/2-y,1/2+x'
  'y,x,-z'
  '1/2+y,1/2+x,1/2-z'
  '-z,-x,-y'
  '1/2-z,1/2-x,1/2-y'
  'y,z,x'
  '1/2+y,1/2+z,1/2+x'
  '-x,-y,-z'
  '1/2-x,1/2-y,1/2-z'
  'z,x,y'
  '1/2+z,1/2+x,1/2+y'
  '-y,-z,-x'
  '1/2-y,1/2-z,1/2-x'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na1   0.25000   0.00000   0.50000   0.67200
Ca1   0.25000   0.25000   0.25000   1.00000
Al1   0.00000   0.00000   0.00000   1.00000
Al2   0.32980   0.00000   0.00000   1.00000
F1   0.00000   0.50000   0.50000   1.00000
F2   0.11590   0.11590   0.33630   1.00000
F3   0.02390   0.02390   0.16330   0.25000
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Na1 0.02080 0.02540 0.02540 0.00000 0.00000 0.00000
Ca1 0.01090 0.01090 0.01090 0.00010 0.00010 0.00010
Al1 0.00820 0.00820 0.00820 0.00000 0.00000 0.00000
Al2 0.00850 0.00970 0.00970 0.00000 0.00000 0.00000
F1 0.01080 0.03760 0.03760 0.00000 0.00000 0.00000
F2 0.02930 0.02930 0.02930 0.01030 0.01030 -0.01690
F3 0.02240 0.02240 0.01130 -0.00110 -0.00110 -0.00600