data_1000297
_chemical_name_systematic          'Tetrasodium barium tricopper fluoride'
_chemical_formula_structural       'Na4 Ba Cu3 F12'
_chemical_formula_sum              'Ba Cu3 F12 Na4'
_publ_section_title
;
Complex copper II fluorides: XII. Crystal structure and ferromagnetic
properties of Na~4~BaCu~3~F~12~
;
loop_
_publ_author_name
  'de=Kozak, A'
  'Samouel, M'
  'Renaudin, J'
  'Ferey, G'
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_coden_ASTM                EJSCE5
_journal_volume                    27
_journal_year                      1990
_journal_page_first                771
_journal_page_last                 782
_cell_length_a                     16.135(2)
_cell_length_b                     16.135(2)
_cell_length_c                     16.135(2)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       4200.6
_cell_formula_units_Z              16
_symmetry_space_group_name_H-M     'I a -3'
_symmetry_Int_Tables_number        206
_symmetry_cell_setting             cubic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'x,-y,1/2-z'
  '1/2-x,y,-z'
  '-x,1/2-y,z'
  'y,z,x'
  '-y,1/2-z,x'
  'y,-z,1/2-x'
  '1/2-y,z,-x'
  'z,x,y'
  '1/2-z,x,-y'
  '-z,1/2-x,y'
  'z,-x,1/2-y'
  '-x,-y,-z'
  '-x,y,1/2+z'
  '1/2+x,-y,z'
  'x,1/2+y,-z'
  '-y,-z,-x'
  'y,1/2+z,-x'
  '-y,z,1/2+x'
  '1/2+y,-z,x'
  '-z,-x,-y'
  '1/2+z,-x,y'
  'z,1/2+x,-y'
  '-z,x,1/2+y'
  '1/2+x,1/2+y,1/2+z'
  '1/2+x,1/2-y,-z'
  '-x,1/2+y,1/2-z'
  '1/2-x,-y,1/2+z'
  '1/2+y,1/2+z,1/2+x'
  '1/2-y,-z,1/2+x'
  '1/2+y,1/2-z,-x'
  '-y,1/2+z,1/2-x'
  '1/2+z,1/2+x,1/2+y'
  '-z,1/2+x,1/2-y'
  '1/2-z,-x,1/2+y'
  '1/2+z,1/2-x,-y'
  '1/2-x,1/2-y,1/2-z'
  '1/2-x,1/2+y,z'
  'x,1/2-y,1/2+z'
  '1/2+x,y,1/2-z'
  '1/2-y,1/2-z,1/2-x'
  '1/2+y,z,1/2-x'
  '1/2-y,1/2+z,x'
  'y,1/2-z,1/2+x'
  '1/2-z,1/2-x,1/2-y'
  'z,1/2-x,1/2+y'
  '1/2+z,x,1/2-y'
  '1/2-z,1/2+x,y'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ba2+   2.000
  Cu2+   2.000
  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
  Ba1   Ba2+   8 a 0. 0. 0. 1.  0 d
  Ba2   Ba2+   8 b 0.25 0.25 0.25 1.  0 d
  Cu1   Cu2+  48 e 0.3787(8) 0.1276(5) 0.1204(7) 1.  0 d
  Na1   Na1+  16 c 0.1315(28) 0.1315(28) 0.1315(28) 1.  0 d
  Na2   Na1+  24 d 0.2614(16) 0. 0.25 1.  0 d
  Na3   Na1+  24 d 0. 0.25 0.0332(10) 1.  0 d
  F1    F1-   48 e 0.0919(22) 0.3540(22) 0.9831(22) 1.  0 d
  F2    F1-   48 e 0.1075(16) 0.2557(22) 0.1508(14) 1.  0 d
  F3    F1-   48 e 0.0132(22) 0.4099(20) 0.142(2) 1.  0 d
  F4    F1-   48 e 0.2406(27) 0.3491(17) 0.0983(21) 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
  Ba1   0.0106(5) 0.0084(23) 0.0084(23) 0.0106(5) 0.0084(23) 0.0106(5)
  Ba2   0.0120(5) 0.0062(19) 0.0062(19) 0.0120(5) 0.0062(19) 0.0120(5)
_refine_ls_R_factor_all            0.058