#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2002880.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_2002880
_chemical_name_systematic
;
Potassium hexabarium heptagallium tetrazinc oxide
;
_chemical_formula_structural       'K Ba6 Ga7 Zn4 O21'
_chemical_formula_sum              'Ba6 Ga7 K O21 Zn4'
_publ_section_title
;
Zur Kenntnis eines Kalium-Barium-Oxogallat/-zinkats KBa6Ga7Zn4O21
;
loop_
_publ_author_name
  'Scheikowski, M'
  'Mueller-Buschbaum, Hk'
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_volume                    620
_journal_year                      1994
_journal_page_first                155
_journal_page_last                 159
_cell_length_a                     10.790(1)
_cell_length_b                     10.790(1)
_cell_length_c                     11.822(2)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       1192.0
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'P 3 1 c'
_symmetry_Int_Tables_number        159
_symmetry_cell_setting             trigonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-y,x-y,z'
  'y-x,-x,z'
  'y,x,1/2+z'
  'x-y,-y,1/2+z'
  '-x,y-x,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  K1+    1.000
  Ba2+   2.000
  Ga3+   3.000
  Zn2+   2.000
  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
  K1    K1+    2 b 0.3333 0.6667 0.4043(7) 1.  0 d
  Ba1   Ba2+   6 c 0.3932(2) 0.1975(2) 0.1355(3) 1.  0 d
  Ba2   Ba2+   6 c 0.2664(2) 0.1428(2) 0.4626(3) 1.  0 d
  Ga1   Ga3+   6 c 0.5605(3) 0.1310(3) 0.6309(4) 0.5  0 d
  Zn1   Zn2+   6 c 0.5605(3) 0.1310(3) 0.6309(4) 0.5  0 d
  Ga2   Ga3+   6 c 0.4741(3) 0.0028(3) 0.3878(4) 0.5  0 d
  Zn2   Zn2+   6 c 0.4741(3) 0.0028(3) 0.3878(4) 0.5  0 d
  Ga3   Ga3+   6 c 0.8221(3) 0.1650(3) 0.7778(4) 0.667  0 d
  Zn3   Zn2+   6 c 0.8221(3) 0.1650(3) 0.7778(4) 0.333  0 d
  Ga4   Ga3+   2 b 0.3333 0.6667 0.8114(5) 1.  0 d
  Ga5   Ga3+   2 a 0. 0. 0.2070(5) 1.  0 d
  O1    O2-    2 b 0.3333 0.6667 0.1154(8) 1.  0 d
  O2    O2-    6 c 0.5772(8) 0.0119(8) 0.5225(8) 1.  0 d
  O3    O2-    2 a 0. 0. 0.5527(8) 1.  0 d
  O4    O2-    6 c 0.5044(7) 0.6870(7) 0.8475(7) 1.  0 d
  O5    O2-    6 c 0.0891(7) 0.6167(8) 0.2702(7) 1.  0 d
  O6    O2-    6 c 0.9109(7) 0.2782(7) 0.6482(7) 1.  0 d
  O7    O2-    6 c 0.1630(7) 0.1612(7) 0.2611(7) 1.  0 d
  O8    O2-    6 c 0.6273(7) 0.7348(7) 0.4138(7) 1.  0 d
  O9    O2-    2 b 0.3333 0.6667 0.6511(8) 1.  0 d
_refine_ls_R_factor_all            0.039