#------------------------------------------------------------------------------
#$Date: 2024-08-07 20:09:39 +0300 (Wed, 07 Aug 2024) $
#$Revision: 294031 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/44/9014451.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_9014451
loop_
_publ_author_name
'Pekov, I. V.'
'Zubkova, N. V.'
'Pushcharovsky, D. Y.'
'Kolitsch, U.'
'Tillmanns, E.'
_publ_section_title
;
 Refined crystal structure of parakeldyshite and genetic crystal
 chemistry of zirconium minerals with [Si2O7] diorthogroups
;
_journal_name_full               'Crystallography Reports'
_journal_page_first              1066
_journal_page_last               1071
_journal_paper_doi               10.1134/S1063774507060223
_journal_volume                  52
_journal_year                    2007
_chemical_compound_source
'Alluaiv Mountain (Lovozero), Kola Peninsula, Russia'
_chemical_formula_sum            'H0.066 Na1.934 O7 Si2 Zr'
_chemical_name_mineral           Parakeldyshite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                87.26
_cell_angle_beta                 85.68
_cell_angle_gamma                71.75
_cell_formula_units_Z            2
_cell_length_a                   6.617
_cell_length_b                   8.813
_cell_length_c                   5.426
_cell_volume                     299.553
_database_code_amcsd             0018674
_exptl_crystal_density_diffrn    3.369
_cod_original_formula_sum        'Na1.934 H.066 Zr Si2 O7'
_cod_database_code               9014451
loop_
_space_group_symop_operation_xyz
x,y,z
-x,-y,-z
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
Na1 0.87690 0.09573 -0.25739 0.81900 0.02090
H1 0.87690 0.09573 -0.25739 0.06600 0.02090
Na1*1 0.82700 0.06240 -0.26820 0.08500 0.02090
Na1*2 0.75900 0.00400 -0.27400 0.03000 0.02090
Na2 0.34251 0.50132 0.23243 1.00000 0.01722
Zr 0.28962 0.27062 -0.22147 1.00000 0.00530
Si1 0.64397 0.14776 0.22433 1.00000 0.00560
Si2 0.93730 0.33444 0.31565 1.00000 0.00551
O1 0.29140 0.03947 -0.16584 1.00000 0.01355
O2 0.87893 0.16677 0.27825 1.00000 0.01047
O3 0.49007 0.20905 0.46593 1.00000 0.01444
O4 0.56307 0.25335 -0.02375 1.00000 0.00894
O5 0.00766 0.31950 0.59858 1.00000 0.00951
O6 0.12482 0.33736 0.11279 1.00000 0.01042
O7 0.27715 0.51311 -0.28980 1.00000 0.00902
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_atom_labels 10224 2024-08-07 11:09:31Z saulius
;
2024-08-07T19:40:12+03:00
;Changed the following '_atom_site_label' values:
the first duplicated label 'Na1*'  converted to 'Na1*1'
duplicated label 'Na1*' at index 3 converted to 'Na1*2'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0018674
