#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/30/01/2300197.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# 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_2300197
loop_
_publ_author_name
'Smrčok, Ľubomír'
'Brunelli, Michela'
'Boča, Miroslav'
'Kucharík, Marian'
_publ_section_title
;
 Structure of K₂TaF₇ at 993K: the combined use of synchrotron
 powder data and solid-state DFT calculations
;
_journal_coeditor_code           DB5039
_journal_issue                   3
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              634
_journal_page_last               636
_journal_paper_doi               10.1107/S0021889808005876
_journal_volume                  41
_journal_year                    2008
_chemical_formula_moiety         'F7 Ta, 2(K)'
_chemical_formula_sum            'F7 K2 Ta'
_chemical_formula_weight         392.15
_chemical_name_systematic        'Dipotassium heptafluorotantalate(V)'
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   10.0731(7)
_cell_length_b                   5.9456(4)
_cell_length_c                   12.1527(9)
_cell_measurement_temperature    993
_cell_volume                     727.83(9)
_computing_molecular_graphics    Diamond
_computing_publication_material  Platon
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      993
_diffrn_radiation_type           X-ray
_refine_ls_number_parameters     10
_refine_ls_number_reflns         127
_refine_ls_number_restraints     0
_cod_data_source_file            db5039.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        727.84(9)
_cod_original_sg_symbol_H-M      'P N M A'
_cod_original_formula_sum        'K2 Ta F7'
_cod_database_code               2300197
_cod_database_fobs_code          2300197
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x+1/2,-y+1/2,-z+1/2
-x,y+1/2,-z
-x+1/2,-y,z+1/2
-x,-y,-z
-x+1/2,y+1/2,z+1/2
x,-y+1/2,z
x+1/2,y,-z+1/2
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
ta ta1 0.24260 0.25000 0.13150 0.074(4) Uiso 1.00000
k k1 0.12810 0.75000 0.95060 0.25(2) Uiso 1.00000
k k2 0.46380 0.25000 0.82820 0.25(2) Uiso 1.00000
f f1 0.35950 0.03360 0.05480 0.147(17) Uiso 1.00000
f f2 0.09270 0.03340 0.14590 0.147(17) Uiso 1.00000
f f3 0.30000 0.04770 0.25230 0.147(17) Uiso 1.00000
f f4 0.16340 0.25000 0.97990 0.147(17) Uiso 1.00000
