#------------------------------------------------------------------------------
#$Date: 2010-01-30 14:59:17 +0100 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/1/1001196.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_1001196
_chemical_name_systematic          'Trizirconium germanium oxide'
_chemical_formula_structural       'Zr3 Ge O8'
_chemical_formula_sum              'Ge O8 Zr3'
_publ_section_title
;
Neutron Diffraction Determination of the Structure of an Ordered
Scheelite - Type: Zr~3~ Ge O~8~
;
loop_
_publ_author_name
  'Ennaciri, A'
  'Michel, D'
  'Perez=y=Jorba, M'
  'Pannetier, J'
_journal_name_full                 'Materials Research Bulletin'
_journal_coden_ASTM                MRBUAC
_journal_volume                    19
_journal_year                      1984
_journal_page_first                793
_journal_page_last                 799
_cell_length_a                     5.005(1)
_cell_length_b                     5.005(1)
_cell_length_c                     10.452(2)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       261.8
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'I -4 2 m'
_symmetry_Int_Tables_number        121
_symmetry_cell_setting             tetragonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,z'
  '-x,y,-z'
  'x,-y,-z'
  '-y,x,-z'
  'y,-x,-z'
  'y,x,z'
  '-y,-x,z'
  '1/2+x,1/2+y,1/2+z'
  '1/2-x,1/2-y,1/2+z'
  '1/2-x,1/2+y,1/2-z'
  '1/2+x,1/2-y,1/2-z'
  '1/2-y,1/2+x,1/2-z'
  '1/2+y,1/2-x,1/2-z'
  '1/2+y,1/2+x,1/2+z'
  '1/2-y,1/2-x,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Zr4+   4.000
  Ge4+   4.000
  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
  Zr1   Zr4+   2 b 0. 0. 0.5 1.  0 d
  Zr2   Zr4+   4 d 0. 0.5 0.25 1.  0 d
  Ge1   Ge4+   2 a 0. 0. 0. 1.  0 d
  O1    O2-    8 i 0.2004(5) 0.2004(5) 0.3410(6) 1.  0 d
  O2    O2-    8 i 0.2170(5) 0.2170(5) 0.0904(6) 1.  0 d
_refine_ls_R_factor_all            0.027
_cod_database_code 1001196