data_2002590
_chemical_name_systematic          'Sodium dibarium dicopper copper(III) oxide'
_chemical_formula_structural       'Na Ba2 Cu2 Cu O6'
_chemical_formula_sum              'Ba2 Cu3 Na O6'
_publ_section_title
;
Das erste Alkali-Erdalkali-Oxocuprat (II,III): Na Ba2 (Cu2+)2 (Cu3+) O6
;
loop_
_publ_author_name
  'Tams, G'
  'Mueller-Buschbaum, Hk'
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_volume                    617
_journal_year                      1992
_journal_page_first                19
_journal_page_last                 22
_cell_length_a                     8.4229(22)
_cell_length_b                     11.4418(32)
_cell_length_c                     14.4063(47)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       1388.4
_cell_formula_units_Z              8
_symmetry_space_group_name_H-M     'F m m m'
_symmetry_Int_Tables_number        69
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'x,-y,-z'
  '-x,y,-z'
  '-x,-y,z'
  '-x,-y,-z'
  '-x,y,z'
  'x,-y,z'
  'x,y,-z'
  'x,1/2+y,1/2+z'
  '1/2+x,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+x,1/2-y,-z'
  '-x,1/2+y,1/2-z'
  '1/2-x,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-x,1/2-y,z'
  '-x,1/2-y,1/2-z'
  '1/2-x,-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-x,1/2+y,z'
  'x,1/2-y,1/2+z'
  '1/2+x,-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+x,1/2+y,-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ba2+   2.000
  Cu3+   3.000
  Cu2+   2.000
  Na1+   1.000
  O2-   -2.000
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 h 0. 0.2325(1) 0. 1.  0 d
  Ba2   Ba2+   8 f 0.25 0.25 0.25 1.  0 d
  Cu1   Cu3+   8 g 0.6900(3) 0. 0. 1.  0 d
  Cu2   Cu2+  16 n 0.3488(2) 0. 0.3514(1) 1.  0 d
  Na1   Na1+   8 i 0. 0. 0.3304(7) 1.  0 d
  O1    O2-   16 m 0. 0.117(1) 0.189(1) 1.  0 d
  O2    O2-   32 p 0.202(1) 0.889(1) 0.408(1) 1.  0 d
_refine_ls_R_factor_all            0.044