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#$Date: 2024-05-29 17:00:33 +0300 (Wed, 29 May 2024) $
#$Revision: 292100 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/66/9016695.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_9016695
loop_
_publ_author_name
'Crosnier-Lopez M'
'Duroy, H.'
'Fourquet, J.'
_publ_section_title
;
 About the crystal structure of CuNb(OH,F)7*3H2O
 _cod_database_code 1000364
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              398
_journal_page_last               401
_journal_paper_doi               10.1006/jssc.1994.1058
_journal_volume                  108
_journal_year                    1994
_chemical_formula_sum            'Cu F4 Nb O6'
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 103.36
_cell_angle_gamma                90
_cell_length_a                   5.590
_cell_length_b                   9.978
_cell_length_c                   7.544
_cell_formula_units_Z            2
_cell_volume                     409.394
_database_code_amcsd             0013796
_exptl_crystal_density_diffrn    2.664
_cod_original_formula_sum        'Nb Cu O6 F4'
_cod_database_code               9016695
_amcsd_formula_title             'Cu F4 H9 Nb O6'
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,1/2+z
-x,1/2+y,1/2-z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb1 0.50000 0.00000 0.50000 1.00000
Cu1 0.00000 0.00000 0.00000 1.00000
O1 0.22870 0.37480 0.42320 0.75000
O2 0.13350 0.65410 0.39370 0.75000
O3 0.22870 0.37480 0.42320 0.12500
O4 0.13350 0.65410 0.39370 0.12500
F1 0.22870 0.37480 0.42320 0.12500
F2 0.13350 0.65410 0.39370 0.12500
O5 0.27490 0.12430 0.56820 0.62500
O6 0.36280 0.64510 0.11590 0.62500
F3 0.27490 0.12430 0.56820 0.37500
F4 0.36280 0.64510 0.11590 0.37500
F5 0.73510 0.46130 0.22120 1.00000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0013796
