#------------------------------------------------------------------------------
#$Date: 2024-08-07 15:35:23 +0300 (Wed, 07 Aug 2024) $
#$Revision: 294030 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/40/9004020.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_9004020
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: 396a
;
_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
;Ca0.73 Ce0.03 F0.62 Fe0.03 H1.352 K0.02 La0.01 Mn0.04 Na0.37 Nb1.72 Nd0.01
 O6.38 Pb0.01 Si0.07 Sr0.07 Ta0.02 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                   10.4200
_cell_length_b                   10.4200
_cell_length_c                   10.4200
_cell_volume                     1131.366
_database_code_amcsd             0004144
_exptl_crystal_density_diffrn    4.118
_cod_original_sg_symbol_H-M      'F d -3 m'
_cod_original_formula_sum
;Na.37 K.02 Ca.73 Sr.07 Mn.04 Pb.01 La.01 Ce.03 Nd.01 U.02 (Nb1.72 Ta.02 Ti.16
 Si.07 Fe.03) O6.38 F.62 H1.352
;
_cod_database_code               9004020
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
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
1/2+x,3/4-z,1/4-y
1/2+x,1/4-z,3/4-y
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1/2+x,+z,1/2+y
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1/2-z,-y,1/2-x
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z,1/2+y,1/2+x
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1/2+z,+y,1/2+x
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1/2-y,1/2-x,-z
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3/4+z,3/4+x,-y
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1/4+z,3/4+x,1/2-y
3/4-y,1/4-z,1/2+x
3/4-y,3/4-z,+x
1/4-y,1/4-z,+x
1/4-y,3/4-z,1/2+x
3/4+x,1/4+y,1/2-z
3/4+x,3/4+y,-z
1/4+x,1/4+y,-z
1/4+x,3/4+y,1/2-z
3/4-z,1/4-x,1/2+y
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3/4-x,1/4-y,1/2+z
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1/4-x,3/4-y,1/2+z
-z,3/4+x,3/4+y
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1/2-z,1/4+x,3/4+y
y,3/4-z,3/4-x
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1/2+y,3/4-z,1/4-x
1/2+y,1/4-z,3/4-x
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z,3/4-x,3/4-y
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3/4-x,+z,3/4-y
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3/4+z,1/2-y,1/4+x
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3/4-y,1/2+x,1/4-z
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1/4+x,-z,1/4+y
3/4+x,1/2-z,1/4+y
3/4+x,-z,3/4+y
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1/4-z,+y,1/4-x
3/4-z,1/2+y,1/4-x
3/4-z,+y,3/4-x
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
3/4+z,3/4+y,-x
3/4+z,1/4+y,1/2-x
1/4+z,3/4+y,1/2-x
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3/4-y,3/4-x,z
3/4-y,1/4-x,1/2+z
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
3/4-z,1/4-y,1/2+x
1/4-z,3/4-y,1/2+x
1/4-z,1/4-y,x
3/4+y,3/4+x,-z
3/4+y,1/4+x,1/2-z
1/4+y,3/4+x,1/2-z
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-z,-x,-y
-z,1/2-x,1/2-y
1/2-z,-x,1/2-y
1/2-z,1/2-x,-y
y,z,x
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
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1/2-x,-y,1/2-z
1/2-x,1/2-y,-z
z,x,y
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
-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 0.18500 0.02400
K 0.50000 0.50000 0.50000 0.01000 0.02400
Ca 0.50000 0.50000 0.50000 0.36500 0.02400
Sr 0.50000 0.50000 0.50000 0.03500 0.02400
Mn 0.50000 0.50000 0.50000 0.02000 0.02400
Pb 0.50000 0.50000 0.50000 0.00500 0.02400
La 0.50000 0.50000 0.50000 0.00500 0.02400
Ce 0.50000 0.50000 0.50000 0.01500 0.02400
Nd 0.50000 0.50000 0.50000 0.00500 0.02400
U 0.50000 0.50000 0.50000 0.01000 0.02400
Nb 0.00000 0.00000 0.00000 0.86000 0.01980
Ta 0.00000 0.00000 0.00000 0.01000 0.01980
Ti 0.00000 0.00000 0.00000 0.08000 0.01980
Si 0.00000 0.00000 0.00000 0.03500 0.01980
Fe 0.00000 0.00000 0.00000 0.01500 0.01980
O 0.31750 0.12500 0.12500 0.83800 0.02280
O-H1 0.31750 0.12500 0.12500 0.16200 0.02280
F 0.37500 0.37500 0.37500 0.62000 0.04400
O-H2 0.37500 0.37500 0.37500 0.38000 0.04400
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
;
2024-08-02T12:20:27+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 0004144
