#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2002639.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_2002639
_chemical_name_systematic          'Dibarium diyttrium octazincate'
_chemical_formula_structural       'Ba2 Y2 (Zn8 O13)'
_chemical_formula_sum              'Ba2 O13 Y2 Zn8'
_publ_section_title
;
Zur Kristallstruktur von Erdalkalimetall-Lanthanoid-Oxozinkaten: (I)Ba2
Tm2 Zn8 O13,(II)Ba2 Y2 Zn8 O13,(III)Ba Er2 Zn O5 und (IV)Ba5 Er8 Zn4
O21
;
loop_
_publ_author_name
  'Rabbow, Ch'
  'Mueller-Buschbaum, Hk'
_journal_name_full                 'Journal of Alloys Compd.'
_journal_volume                    206
_journal_year                      1994
_journal_page_first                163
_journal_page_last                 167
_cell_length_a                     6.282(1)
_cell_length_b                     10.878(1)
_cell_length_c                     10.195(1)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       696.7
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'C m c 21'
_symmetry_Int_Tables_number        36
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,y,z'
  '-x,-y,1/2+z'
  'x,-y,1/2+z'
  '1/2+x,1/2+y,z'
  '1/2-x,1/2+y,z'
  '1/2-x,1/2-y,1/2+z'
  '1/2+x,1/2-y,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Y3+    3.000
  Ba2+   2.000
  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
  Y1    Y3+    4 a 0. 0.1672(1) 0.1798(1) 1.  0 d
  Ba1   Ba2+   4 a 0. 0.1664(1) 0.5598(1) 1.  0 d
  Zn1   Zn2+   4 a 0.5 0.1698(1) 0.3699(1) 1.  0 d
  Zn2   Zn2+   8 b 0.2550(1) 0.4148(1) 0.3712(1) 1.  0 d
  Zn3   Zn2+   4 a 0.5 0.9992(1) 0.6170(1) 1.  0 d
  O1    O2-    8 b 0.2560(8) 0.2564(4) 0.3129(3) 1.  0 d
  O2    O2-    4 a 0.5 0.4954(6) 0.3147(5) 0.75  0 d
  O3    O2-    4 a 0.5 0.1568(5) 0.5641(5) 0.75  0 d
  O4    O2-    8 b 0.7341(6) 0.9228(3) 0.5641(5) 1.  0 d
  O5    O2-    4 a 0. 0.4981(4) 0.3148(3) 1.  0 d
_refine_ls_R_factor_all            0.12