#------------------------------------------------------------------------------
#$Date: 2015-01-27 20:58:39 +0100 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/11/1001196.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
loop_
_publ_author_name
'Ennaciri, A'
'Michel, D'
'Perez y Jorba, M'
'Pannetier, J'
_publ_section_title
;
Neutron Diffraction Determination of the Structure of an Ordered
Scheelite - Type: Zr~3~ Ge O~8~
;
_journal_coden_ASTM              MRBUAC
_journal_name_full               'Materials Research Bulletin'
_journal_page_first              793
_journal_page_last               799
_journal_paper_doi               10.1016/0025-5408(84)90037-0
_journal_volume                  19
_journal_year                    1984
_chemical_formula_structural     'Zr3 Ge O8'
_chemical_formula_sum            'Ge O8 Zr3'
_chemical_name_systematic        'Trizirconium germanium oxide'
_space_group_IT_number           121
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      121
_symmetry_space_group_name_Hall  'I -4 2'
_symmetry_space_group_name_H-M   'I -4 2 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.005(1)
_cell_length_b                   5.005(1)
_cell_length_c                   10.452(2)
_cell_volume                     261.8
_refine_ls_R_factor_all          0.027
_cod_database_code               1001196
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_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
loop_
_atom_type_symbol
_atom_type_oxidation_number
Zr4+ 4.000
Ge4+ 4.000
O2- -2.000