#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2002158.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_2002158
_chemical_name_systematic          'Barium diindium trizinc oxide'
_chemical_formula_structural       'Ba In2 Zn3 O7'
_chemical_formula_sum              'Ba In2 O7 Zn3'
_publ_section_title
;
Indium partiell in tetraedrischer Sauerstoffkoordination in Ba In2 Zn3
O7. Eine Betrachtung zum Ba2 Ln2 Zn8 O13/ Ba Ln Al Zn3 O7 - Typ
;
loop_
_publ_author_name
  'Sfreddo, O'
  'Mueller-Buschbaum, Hk'
_journal_name_full
;
Zeitschrift fuer Naturforschung, Teil B. Anorganische Chemie,
Organische Chemie (42,1987-)
;
_journal_volume                    53
_journal_year                      1998
_journal_page_first                517
_journal_page_last                 520
_cell_length_a                     6.342(1)
_cell_length_b                     6.342(1)
_cell_length_c                     10.282(1)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       358.1
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'P 63 m c'
_symmetry_Int_Tables_number        186
_symmetry_cell_setting             hexagonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-y,x-y,z'
  'y-x,-x,z'
  '-y,-x,z'
  'y-x,y,z'
  'x,x-y,z'
  '-x,-y,1/2+z'
  'y,y-x,1/2+z'
  'x-y,x,1/2+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
  Ba2+   2.000
  In3+   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
  Ba1   Ba2+   2 b 0.6667 0.3333 0.48936(6) 1.  0 d
  In1   In3+   2 b 0.6667 0.3333 0.85981(3) 1.  0 d
  In2   In3+   2 a 0. 0. -0.07756(8) 0.610(4)  0 d
  Zn1   Zn2+   2 a 0. 0. -0.07756(8) 0.390(4)  0 d
  In3   In3+   6 c 0.34888(7) 0.17444(4) 0.17287(7) 0.130(2)  0 d
  Zn2   Zn2+   6 c 0.34888(7) 0.17444(4) 0.17287(7) 0.870(2)  0 d
  O1    O2-    2 a 0. 0. 0.2250(6) 1.000(6)  0 d
  O2    O2-    6 c 0.4937(5) -0.0127(10) 0.2440(4) 1.  0 d
  O3    O2-    6 c 0.3400(9) 0.1700(5) -0.0141(4) 1.  0 d
_refine_ls_R_factor_all            0.0452