#------------------------------------------------------------------------------
#$Date: 2024-08-07 15:35:23 +0300 (Wed, 07 Aug 2024) $
#$Revision: 294030 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/40/9004021.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9004021
loop_
_publ_author_name
'Bonazzi, P.'
'Bindi, L.'
'Zoppi, M.'
'Capitani, G. C.'
'Olmi, F.'
_publ_section_title
;
 Single-crystal diffraction and transmission electron microscopy studies
 of "silicified" pyrochlore from Narssarssk, Julianehaab district, Greenland
 Sample: 170a
;
_journal_name_full               'American Mineralogist'
_journal_page_first              794
_journal_page_last               801
_journal_paper_doi               10.2138/am.2006.1777
_journal_volume                  91
_journal_year                    2006
_chemical_compound_source        'Narssarssk, Julianehaab district, Greenland'
_chemical_formula_sum
;Ca0.72 Ce0.04 F0.46 Fe0.08 H1.908 K0.05 La0.01 Mn0.04 Na0.18 Nb1.48 Nd0.01
 O6.54 Pb0.01 Si0.24 Sr0.08 Ta0.04 Ti0.16 U0.02
;
_chemical_name_mineral           Pyrochlore
_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            8
_cell_length_a                   10.3738
_cell_length_b                   10.3738
_cell_length_c                   10.3738
_cell_volume                     1116.384
_database_code_amcsd             0004145
_exptl_crystal_density_diffrn    4.026
_cod_original_sg_symbol_H-M      'F d -3 m'
_cod_original_formula_sum
;Na.18 K.05 Ca.72 Sr.08 Mn.04 Pb.01 La.01 Ce.04 Nd.01 U.02 (Nb1.48 Ta.04 Ti.16
 Si.24 Fe.08) O6.54 F.46 H1.908
;
_cod_database_code               9004021
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
3/4+z,1/2-x,1/4+y
3/4+z,-x,3/4+y
1/4+z,1/2-x,3/4+y
1/4+z,-x,1/4+y
3/4-y,1/2+z,1/4-x
3/4-y,+z,3/4-x
1/4-y,1/2+z,3/4-x
1/4-y,+z,1/4-x
3/4+x,1/2-y,1/4+z
3/4+x,-y,3/4+z
1/4+x,1/2-y,3/4+z
1/4+x,-y,1/4+z
3/4-z,1/2+x,1/4-y
3/4-z,+x,3/4-y
1/4-z,1/2+x,3/4-y
1/4-z,+x,1/4-y
3/4+y,1/2-z,1/4+x
3/4+y,-z,3/4+x
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1/4+y,-z,1/4+x
3/4-x,1/2+y,1/4-z
3/4-x,+y,3/4-z
1/4-x,1/2+y,3/4-z
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1/2+x,+z,1/2+y
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1/4+z,3/4+x,1/2-y
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3/4+x,1/4+y,1/2-z
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1/4+x,1/4+y,-z
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3/4-z,1/4-x,1/2+y
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1/2-z,1/4+x,3/4+y
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z,3/4-x,3/4-y
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1/4+y,1/2-x,3/4+z
1/4+y,-x,1/4+z
3/4+y,1/2-x,1/4+z
3/4+y,-x,3/4+z
3/4-x,3/4-z,y
3/4-x,1/4-z,1/2+y
1/4-x,3/4-z,1/2+y
1/4-x,1/4-z,y
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3/4+z,1/4+y,1/2-x
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1/4-y,3/4-x,1/2+z
1/4-y,1/4-x,z
3/4+x,3/4+z,-y
3/4+x,1/4+z,1/2-y
1/4+x,3/4+z,1/2-y
1/4+x,1/4+z,-y
3/4-z,3/4-y,x
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1/4+y,3/4+x,1/2-z
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y,z,x
y,1/2+z,1/2+x
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z,x,y
z,1/2+x,1/2+y
1/2+z,x,1/2+y
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-y,-z,-x
-y,1/2-z,1/2-x
1/2-y,-z,1/2-x
1/2-y,1/2-z,-x
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Na 0.50000 0.50000 0.50000 0.09000 0.02600
K 0.50000 0.50000 0.50000 0.02500 0.02600
Ca 0.50000 0.50000 0.50000 0.36000 0.02600
Sr 0.50000 0.50000 0.50000 0.04000 0.02600
Mn 0.50000 0.50000 0.50000 0.02000 0.02600
Pb 0.50000 0.50000 0.50000 0.00500 0.02600
La 0.50000 0.50000 0.50000 0.00500 0.02600
Ce 0.50000 0.50000 0.50000 0.02000 0.02600
Nd 0.50000 0.50000 0.50000 0.00500 0.02600
U 0.50000 0.50000 0.50000 0.01000 0.02600
Nb 0.00000 0.00000 0.00000 0.74000 0.02250
Ta 0.00000 0.00000 0.00000 0.02000 0.02250
Ti 0.00000 0.00000 0.00000 0.08000 0.02250
Si 0.00000 0.00000 0.00000 0.12000 0.02250
Fe 0.00000 0.00000 0.00000 0.04000 0.02250
O 0.31730 0.12500 0.12500 0.77200 0.02800
O-H1 0.31730 0.12500 0.12500 0.22800 0.02800
F 0.37500 0.37500 0.37500 0.46000 0.03100
O-H2 0.37500 0.37500 0.37500 0.54000 0.03100
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1
;cod-tools version 3.10.1
Id: cif_fix_AMCSD_aniso_labels 10200 2024-08-01 14:09:44Z saulius
;
2024-08-02T12:20:28+03:00
;Changed the following '_atom_site_aniso_label' values:
'OH' -> 'O-H'
'O-H' -> 'O-H'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0004145
