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#$Date: 2016-02-13 20:28:24 +0100 (Sat 13 de Feb de 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/53/09/1530979.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_1530979
loop_
_publ_author_name
'van Dijk, T.'
'Helmholdt, R.B.'
'Burggraaf, A.J.'
_publ_section_title
;
 Neutron powder diffraction studies of fluorite and pyrochlore Ndx Zr1-x
 O2-x/2 solid solutions with 0.25<x<0.55
;
_journal_name_full
'Physica Status Solidi, Sectio B: Basic Research'
_journal_page_first              765
_journal_page_last               774
_journal_volume                  101
_journal_year                    1980
_chemical_formula_sum            'Nd O3.05 Zr'
_chemical_name_systematic        'Nd Zr O3.05'
_space_group_IT_number           227
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 m :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   10.6242
_cell_length_b                   10.6242
_cell_length_c                   10.6242
_cell_volume                     1199.192
_citation_journal_id_ASTM        PSSBBD
_cod_data_source_file            vanDijk_PSSBBD_1980_877.cif
_cod_data_source_block           Nd1O3.05Zr1
_cod_original_formula_sum        'Nd1 O3.05 Zr1'
_cod_database_code               1530979
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x+1/4,z+1/4
-x+3/4,-y+1/4,z+1/2
y+3/4,-x,z+3/4
x,-y+1/4,-z+1/4
y+3/4,x+1/4,-z+1/2
-x+3/4,y,-z+3/4
-y,-x,-z
z,x,y
-x,z+1/4,y+1/4
-z+3/4,-x+1/4,y+1/2
x+3/4,-z,y+3/4
z,-x+1/4,-y+1/4
x+3/4,z+1/4,-y+1/2
-z+3/4,x,-y+3/4
-x,-z,-y
y,z,x
y+1/2,-z+3/4,-x+1/4
z+1/4,y+3/4,-x+1/2
-y+1/4,z+1/2,-x+3/4
-z,-y+1/2,-x+1/2
-y+1/4,-z+1/4,x
z+1/4,-y,x+1/4
-z+1/2,y+1/4,x+3/4
-x,-y,-z
y,-x-1/4,-z-1/4
x-3/4,y-1/4,-z-1/2
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-x,y-1/4,z-1/4
-y-3/4,-x-1/4,z-1/2
x-3/4,-y,z-3/4
y,x,z
-z,-x,-y
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z-3/4,x-1/4,-y-1/2
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x,z,y
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y-1/4,-z-1/2,x-3/4
z,y-1/2,x-1/2
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x,y+1/2,z+1/2
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x+3/4,z+3/4,-y+1
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-x,-z+1/2,-y+1/2
y,z+1/2,x+1/2
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z+1/4,y+5/4,-x+1
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-z+1/2,y+3/4,x+5/4
-x,-y+1/2,-z+1/2
y,-x+1/4,-z+1/4
x-3/4,y+1/4,-z
-y-3/4,x+1/2,-z-1/4
-x,y+1/4,z+1/4
-y-3/4,-x+1/4,z
x-3/4,-y+1/2,z-1/4
y,x+1/2,z+1/2
-z,-x+1/2,-y+1/2
x,-z+1/4,-y+1/4
z-3/4,x+1/4,-y
-x-3/4,z+1/2,-y-1/4
-z,x+1/4,y+1/4
-x-3/4,-z+1/4,y
z-3/4,-x+1/2,y-1/4
x,z+1/2,y+1/2
-y,-z+1/2,-x+1/2
-y-1/2,z-1/4,x+1/4
-z-1/4,-y-1/4,x
y-1/4,-z,x-1/4
z,y,x
y-1/4,z+1/4,-x+1/2
-z-1/4,y+1/2,-x+1/4
z-1/2,-y+1/4,-x-1/4
x+1/2,y,z+1/2
-y+1/2,x+1/4,z+3/4
-x+5/4,-y+1/4,z+1
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z+1/2,x,y+1/2
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-z+5/4,-x+1/4,y+1
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z+1/2,-x+1/4,-y+3/4
x+5/4,z+1/4,-y+1
-z+5/4,x,-y+5/4
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-z+1/2,-y+1/2,-x+1
-y+3/4,-z+1/4,x+1/2
z+3/4,-y,x+3/4
-z+1,y+1/4,x+5/4
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z+1/2,y-1/2,x
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z,-y-1/4,-x-1/4
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z+1/2,x+1/2,y
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x+5/4,z+3/4,-y+1/2
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y+1/2,z+1/2,x
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z+3/4,y+5/4,-x+1/2
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z+3/4,-y+1/2,x+1/4
-z+1,y+3/4,x+3/4
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y+1/2,-x+1/4,-z-1/4
x-1/4,y+1/4,-z-1/2
-y-1/4,x+1/2,-z-3/4
-x+1/2,y+1/4,z-1/4
-y-1/4,-x+1/4,z-1/2
x-1/4,-y+1/2,z-3/4
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-z+1/2,-x+1/2,-y
x+1/2,-z+1/4,-y-1/4
z-1/4,x+1/4,-y-1/2
-x-1/4,z+1/2,-y-3/4
-z+1/2,x+1/4,y-1/4
-x-1/4,-z+1/4,y-1/2
z-1/4,-x+1/2,y-3/4
x+1/2,z+1/2,y
-y+1/2,-z+1/2,-x
-y,z-1/4,x-1/4
-z+1/4,-y-1/4,x-1/2
y+1/4,-z,x-3/4
z+1/2,y,x-1/2
y+1/4,z+1/4,-x
-z+1/4,y+1/2,-x-1/4
z,-y+1/4,-x-3/4
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
O2 O-2 0.375 0.375 0.375 0.169 0.0
Zr1 Zr+4 0.5 0.5 0.5 1 0.0
O3 O-2 0.4172 0.125 0.125 0.824 0.0
Nd1 Nd+2 0 0 0 1 0.0
O1 O-2 0.125 0.125 0.125 0.9929 0.0
