#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/1/52/20/1522036.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_1522036
loop_
_publ_author_name
'Thomson, J.B.'
'Armstrong, A.R.'
'Bruce, P.G.'
_publ_section_title
;
 An oxygen-rich pyrochlore with fluorite composition
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              56
_journal_page_last               62
_journal_volume                  148
_journal_year                    1999
_chemical_formula_sum            'Ce2 O7.98 Zr2'
_chemical_name_systematic        'Ce2 Zr2 O7.98'
_space_group_IT_number           166
_symmetry_space_group_name_Hall  '-P 3* 2'
_symmetry_space_group_name_H-M   'R -3 m :R'
_cell_angle_alpha                90.05
_cell_angle_beta                 90.05
_cell_angle_gamma                90.05
_cell_formula_units_Z            8
_cell_length_a                   10.5439
_cell_length_b                   10.5439
_cell_length_c                   10.5439
_cell_volume                     1172.204
_citation_journal_id_ASTM        JSSCBI
_cod_data_source_file            Thomson_JSSCBI_1999_421.cif
_cod_data_source_block           Ce2O7.98Zr2
_cod_original_sg_symbol_Hall     '-R 3 2" (-y+z,x+z,-x+y+z)'
_cod_database_code               1522036
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
z,x,y
y,z,x
-y,-x,-z
-z,-y,-x
-x,-z,-y
-x,-y,-z
-z,-x,-y
-y,-z,-x
y,x,z
z,y,x
x,z,y
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
O10 O-2 0.8503 0.1276 0.1276 1 0.0
Ce4 Ce+3 0.2581 0.7419 0.5 1 0.0
Zr1 Zr+4 0.5 0.5 0.5 1 0.0
O3 O-2 0.379 0.379 0.379 0.38 0.0
O6 O-2 0.3619 0.1209 0.6209 1 0.0
O2 O-2 0.387 0.387 0.108 0.72 0.0
Ce2 Ce+3 0 0.5 0.5 1 0.0
Zr3 Zr+4 0.2505 0.7495 0 1 0.0
O11 O-2 0.0615 0.511 0.734 0.44 0.0
O9 O-2 0.368 0.619 0.619 1 0.0
Zr4 Zr+4 0.2467 0.2467 0.495 1 0.0
Ce1 Ce+3 0 0 0 1 0.0
O5 O-2 0.387 0.125 0.125 1 0.0
O7 O-2 0.1126 0.8728 0.374 1 0.0
Ce3 Ce+3 0.2404 0.2404 -0.005 1 0.0
O8 O-2 0.165 0.3672 0.3672 1 0.0
O4 O-2 0.89 0.89 0.38 0.58 0.0
O1 O-2 0.119 0.119 0.119 1 0.0
Zr2 Zr+4 0.5 0 0 1 0.0
