#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/68/2216818.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_2216818
loop_
_publ_author_name
'Chung-Yul Yoo'
'Seung-Joo Kim'
_publ_section_title
;
 KCaNb₂O₆F from a combined synchrotron X-ray and neutron powder
 diffraction study
;
_journal_coeditor_code           WM2150
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i203
_journal_page_last               i204
_journal_paper_doi               10.1107/S1600536807060436
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'K Ca Nb2 O6 F'
_chemical_formula_structural     '(K, Ca) Nb2 O6 F'
_chemical_formula_sum            'Ca F K Nb2 O6'
_chemical_formula_weight         380
_chemical_name_systematic
;
Potassium calcium diniobium hexaoxide fluoride
;
_space_group_IT_number           227
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 m :2'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            8
_cell_length_a                   10.55376(12)
_cell_length_b                   10.55376(12)
_cell_length_c                   10.55376(12)
_cell_measurement_temperature    298
_cell_volume                     1175.50(2)
_computing_cell_refinement       'FULLPROF (Rodríguez-Carvajal, 2001)'
_computing_data_collection       'HANARO HRPD beamline software'
_computing_data_reduction        'FULLPROF (Rodríguez-Carvajal, 2001)'
_computing_molecular_graphics    'DIAMOND (Bergerhoff, 1996)'
_computing_publication_material  'FULLPROF (Rodríguez-Carvajal, 2001)'
_computing_structure_refinement  'FULLPROF (Rodríguez-Carvajal, 2001)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'HANARO high-resolution powder'
_diffrn_radiation_monochromator  Ge(331)
_diffrn_radiation_probe          neutron
_diffrn_radiation_source         neutron
_diffrn_radiation_type           Neutron
_diffrn_radiation_wavelength     1.83480
_exptl_absorpt_coefficient_mu    0.0944
_exptl_absorpt_correction_type   cylinder
_exptl_absorpt_process_details
;
(Rodríguez-Carvajal, 1990)
;
_exptl_crystal_density_diffrn    4.294
_refine_diff_density_max         0.032fm/\%A^3^
_refine_diff_density_min         -0.039fm/\%A^3^
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.57
_refine_ls_number_parameters     25
_refine_ls_number_reflns         51
_refine_ls_number_restraints     0
_refine_ls_shift/su_max_lt       0.001
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            wm2150.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' 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 'Cubic' changed to 'cubic' 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_sg_symbol_H-M      'F d -3 m'
_cod_database_code               2216818
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y+1/4, -z+1/4'
'-x+3/4, -y+1/4, z+1/2'
'-x+3/4, y, -z+3/4'
'-y, x+1/4, z+1/4'
'y+3/4, x+1/4, -z+1/2'
'y+3/4, -x, z+3/4'
'-y, -x, -z'
'y, z, x'
'-y+3/4, -z+1/4, x+1/2'
'y, -z+1/4, -x+1/4'
'-y+3/4, z, -x+3/4'
'-z, y+1/4, x+1/4'
'-z, -y, -x'
'z+3/4, -y, x+3/4'
'z+3/4, y+1/4, -x+1/2'
'z, x, y'
'-z+1/4, x+1/2, -y+3/4'
'-z+1/4, -x+1/4, y'
'z, -x+3/4, -y+3/4'
'-x, -z, -y'
'-x, z+3/4, y+3/4'
'x+1/4, -z+1/2, y+3/4'
'x+3/4, z+1/4, -y+1/2'
'x, y+1/2, z+1/2'
'x, -y+3/4, -z+3/4'
'-x+3/4, -y+3/4, z+1'
'-x+3/4, y+1/2, -z+5/4'
'-y, x+3/4, z+3/4'
'y+3/4, x+3/4, -z+1'
'y+3/4, -x+1/2, z+5/4'
'-y, -x+1/2, -z+1/2'
'y, z+1/2, x+1/2'
'-y+3/4, -z+3/4, x+1'
'y, -z+3/4, -x+3/4'
'-y+3/4, z+1/2, -x+5/4'
'-z, y+3/4, x+3/4'
'-z, -y+1/2, -x+1/2'
'z+3/4, -y+1/2, x+5/4'
'z+3/4, y+3/4, -x+1'
'z, x+1/2, y+1/2'
'-z+1/4, x+1, -y+5/4'
'-z+1/4, -x+3/4, y+1/2'
'z, -x+5/4, -y+5/4'
'-x, -z+1/2, -y+1/2'
'-x, z+5/4, y+5/4'
'x+1/4, -z+1, y+5/4'
'x+3/4, z+3/4, -y+1'
'x+1/2, y, z+1/2'
'x+1/2, -y+1/4, -z+3/4'
'-x+5/4, -y+1/4, z+1'
'-x+5/4, y, -z+5/4'
'-y+1/2, x+1/4, z+3/4'
'y+5/4, x+1/4, -z+1'
'y+5/4, -x, z+5/4'
'-y+1/2, -x, -z+1/2'
'y+1/2, z, x+1/2'
'-y+5/4, -z+1/4, x+1'
'y+1/2, -z+1/4, -x+3/4'
'-y+5/4, z, -x+5/4'
'-z+1/2, y+1/4, x+3/4'
'-z+1/2, -y, -x+1/2'
'z+5/4, -y, x+5/4'
'z+5/4, y+1/4, -x+1'
'z+1/2, x, y+1/2'
'-z+3/4, x+1/2, -y+5/4'
'-z+3/4, -x+1/4, y+1/2'
'z+1/2, -x+3/4, -y+5/4'
'-x+1/2, -z, -y+1/2'
'-x+1/2, z+3/4, y+5/4'
'x+3/4, -z+1/2, y+5/4'
'x+5/4, z+1/4, -y+1'
'x+1/2, y+1/2, z'
'x+1/2, -y+3/4, -z+1/4'
'-x+5/4, -y+3/4, z+1/2'
'-x+5/4, y+1/2, -z+3/4'
'-y+1/2, x+3/4, z+1/4'
'y+5/4, x+3/4, -z+1/2'
'y+5/4, -x+1/2, z+3/4'
'-y+1/2, -x+1/2, -z'
'y+1/2, z+1/2, x'
'-y+5/4, -z+3/4, x+1/2'
'y+1/2, -z+3/4, -x+1/4'
'-y+5/4, z+1/2, -x+3/4'
'-z+1/2, y+3/4, x+1/4'
'-z+1/2, -y+1/2, -x'
'z+5/4, -y+1/2, x+3/4'
'z+5/4, y+3/4, -x+1/2'
'z+1/2, x+1/2, y'
'-z+3/4, x+1, -y+3/4'
'-z+3/4, -x+3/4, y'
'z+1/2, -x+5/4, -y+3/4'
'-x+1/2, -z+1/2, -y'
'-x+1/2, z+5/4, y+3/4'
'x+3/4, -z+1, y+3/4'
'x+5/4, z+3/4, -y+1/2'
'-x, -y, -z'
'-x, y-1/4, z-1/4'
'x-3/4, y-1/4, -z-1/2'
'x-3/4, -y, z-3/4'
'y, -x-1/4, -z-1/4'
'-y-3/4, -x-1/4, z-1/2'
'-y-3/4, x, -z-3/4'
'y, x, z'
'-y, -z, -x'
'y-3/4, z-1/4, -x-1/2'
'-y, z-1/4, x-1/4'
'y-3/4, -z, x-3/4'
'z, -y-1/4, -x-1/4'
'z, y, x'
'-z-3/4, y, -x-3/4'
'-z-3/4, -y-1/4, x-1/2'
'-z, -x, -y'
'z-1/4, -x-1/2, y-3/4'
'z-1/4, x-1/4, -y'
'-z, x-3/4, y-3/4'
'x, z, y'
'x, -z-3/4, -y-3/4'
'-x-1/4, z-1/2, -y-3/4'
'-x-3/4, -z-1/4, y-1/2'
'-x, -y+1/2, -z+1/2'
'-x, y+1/4, z+1/4'
'x-3/4, y+1/4, -z'
'x-3/4, -y+1/2, z-1/4'
'y, -x+1/4, -z+1/4'
'-y-3/4, -x+1/4, z'
'-y-3/4, x+1/2, -z-1/4'
'y, x+1/2, z+1/2'
'-y, -z+1/2, -x+1/2'
'y-3/4, z+1/4, -x'
'-y, z+1/4, x+1/4'
'y-3/4, -z+1/2, x-1/4'
'z, -y+1/4, -x+1/4'
'z, y+1/2, x+1/2'
'-z-3/4, y+1/2, -x-1/4'
'-z-3/4, -y+1/4, x'
'-z, -x+1/2, -y+1/2'
'z-1/4, -x, y-1/4'
'z-1/4, x+1/4, -y+1/2'
'-z, x-1/4, y-1/4'
'x, z+1/2, y+1/2'
'x, -z-1/4, -y-1/4'
'-x-1/4, z, -y-1/4'
'-x-3/4, -z+1/4, y'
'-x+1/2, -y, -z+1/2'
'-x+1/2, y-1/4, z+1/4'
'x-1/4, y-1/4, -z'
'x-1/4, -y, z-1/4'
'y+1/2, -x-1/4, -z+1/4'
'-y-1/4, -x-1/4, z'
'-y-1/4, x, -z-1/4'
'y+1/2, x, z+1/2'
'-y+1/2, -z, -x+1/2'
'y-1/4, z-1/4, -x'
'-y+1/2, z-1/4, x+1/4'
'y-1/4, -z, x-1/4'
'z+1/2, -y-1/4, -x+1/4'
'z+1/2, y, x+1/2'
'-z-1/4, y, -x-1/4'
'-z-1/4, -y-1/4, x'
'-z+1/2, -x, -y+1/2'
'z+1/4, -x-1/2, y-1/4'
'z+1/4, x-1/4, -y+1/2'
'-z+1/2, x-3/4, y-1/4'
'x+1/2, z, y+1/2'
'x+1/2, -z-3/4, -y-1/4'
'-x+1/4, z-1/2, -y-1/4'
'-x-1/4, -z-1/4, y'
'-x+1/2, -y+1/2, -z'
'-x+1/2, y+1/4, z-1/4'
'x-1/4, y+1/4, -z-1/2'
'x-1/4, -y+1/2, z-3/4'
'y+1/2, -x+1/4, -z-1/4'
'-y-1/4, -x+1/4, z-1/2'
'-y-1/4, x+1/2, -z-3/4'
'y+1/2, x+1/2, z'
'-y+1/2, -z+1/2, -x'
'y-1/4, z+1/4, -x-1/2'
'-y+1/2, z+1/4, x-1/4'
'y-1/4, -z+1/2, x-3/4'
'z+1/2, -y+1/4, -x-1/4'
'z+1/2, y+1/2, x'
'-z-1/4, y+1/2, -x-3/4'
'-z-1/4, -y+1/4, x-1/2'
'-z+1/2, -x+1/2, -y'
'z+1/4, -x, y-3/4'
'z+1/4, x+1/4, -y'
'-z+1/2, x-1/4, y-3/4'
'x+1/2, z+1/2, y'
'x+1/2, -z-1/4, -y-3/4'
'-x+1/4, z, -y-3/4'
'-x-1/4, -z+1/4, y-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
K K 0.25000 0.25000 0.50000 0.0180(7) Uani 0.50000
Ca Ca 0.25000 0.25000 0.50000 0.0180(7) Uani 0.50000
NB Nb 0.50000 0.00000 0.50000 0.0124(3) Uani 1.00000
O O 0.31488(7) 0.12500 0.12500 0.0118(4) Uani 1.00000
F F 0.37500 0.37500 0.37500 0.0399(8) Uani 1.00000
loop_
_atom_type_symbol
_atom_type_scat_source
K V.F._Sears_Neutron_News_3_26_(1992)
CA V.F._Sears_Neutron_News_3_26_(1992)
NB V.F._Sears_Neutron_News_3_26_(1992)
O V.F._Sears_Neutron_News_3_26_(1992)
F V.F._Sears_Neutron_News_3_26_(1992)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
F1 (K,Ca) F1 172_556 4 180.000(12)
F1 (K,Ca) F1 172_556 146 9.6(3)
F1 (K,Ca) F1 4 146 180.00
F1 (K,Ca) F1 172_556 26 180.00
F1 (K,Ca) F1 4 26 9.6(3)
F1 (K,Ca) F1 146 26 180(4)
F1 (K,Ca) F1 172_556 169_556 9.6(3)
F1 (K,Ca) F1 4 169_556 180.00
F1 (K,Ca) F1 146 169_556 9.6(3)
F1 (K,Ca) F1 26 169_556 180.00
F1 (K,Ca) F1 172_556 . 180.00
F1 (K,Ca) F1 4 . 9.6(3)
F1 (K,Ca) F1 146 . 180.00
F1 (K,Ca) F1 26 . 9.6(3)
F1 (K,Ca) F1 169_556 . 180.000(8)
F1 (K,Ca) F1 172_556 147_556 5.5(3)
F1 (K,Ca) F1 4 147_556 180.00
F1 (K,Ca) F1 146 147_556 5.5(3)
F1 (K,Ca) F1 26 147_556 180.00
F1 (K,Ca) F1 169_556 147_556 5.5(3)
F1 (K,Ca) F1 . 147_556 180.00
F1 (K,Ca) F1 172_556 27_554 180.00
F1 (K,Ca) F1 4 27_554 5.5(3)
F1 (K,Ca) F1 146 27_554 180.00
F1 (K,Ca) F1 26 27_554 5.5(3)
F1 (K,Ca) F1 169_556 27_554 180.00
F1 (K,Ca) F1 . 27_554 5.5(3)
F1 (K,Ca) F1 147_556 27_554 180.000(8)
F1 (K,Ca) O1 172_556 177_556 98.420(10)
F1 (K,Ca) O1 4 177_556 81.590(10)
F1 (K,Ca) O1 146 177_556 98.420(10)
F1 (K,Ca) O1 26 177_556 81.590(10)
F1 (K,Ca) O1 169_556 177_556 98.420(10)
F1 (K,Ca) O1 . 177_556 81.590(10)
F1 (K,Ca) O1 147_556 177_556 98.420(10)
F1 (K,Ca) O1 27_554 177_556 81.6(2)
F1 (K,Ca) O1 172_556 9 81.590(10)
F1 (K,Ca) O1 4 9 98.420(10)
F1 (K,Ca) O1 146 9 81.590(10)
F1 (K,Ca) O1 26 9 98.420(10)
F1 (K,Ca) O1 169_556 9 81.590(10)
F1 (K,Ca) O1 . 9 98.420(10)
F1 (K,Ca) O1 147_556 9 81.6(2)
F1 (K,Ca) O1 27_554 9 98.420(10)
O1 (K,Ca) O1 177_556 9 180.0000(10)
F1 (K,Ca) O1 172_556 101_566 81.590(10)
F1 (K,Ca) O1 4 101_566 98.420(10)
F1 (K,Ca) O1 146 101_566 81.590(10)
F1 (K,Ca) O1 26 101_566 98.420(10)
F1 (K,Ca) O1 169_556 101_566 81.590(10)
F1 (K,Ca) O1 . 101_566 98.420(10)
F1 (K,Ca) O1 147_556 101_566 81.6(2)
F1 (K,Ca) O1 27_554 101_566 98.420(10)
O1 (K,Ca) O1 177_556 101_566 62.110(10)
O1 (K,Ca) O1 9 101_566 117.890(10)
F1 (K,Ca) O1 172_556 77_545 98.420(10)
F1 (K,Ca) O1 4 77_545 81.590(10)
F1 (K,Ca) O1 146 77_545 98.420(10)
F1 (K,Ca) O1 26 77_545 81.590(10)
F1 (K,Ca) O1 169_556 77_545 98.420(10)
F1 (K,Ca) O1 . 77_545 81.590(10)
F1 (K,Ca) O1 147_556 77_545 98.420(10)
F1 (K,Ca) O1 27_554 77_545 81.6(2)
O1 (K,Ca) O1 177_556 77_545 117.890(10)
O1 (K,Ca) O1 9 77_545 62.110(10)
O1 (K,Ca) O1 101_566 77_545 180.000(13)
O1 Nb1 O1 155 59 180.000(12)
O1 Nb1 O1 155 173_556 89.04(2)
O1 Nb1 O1 59 173_556 90.96(2)
O1 Nb1 O1 155 77_545 90.96(2)
O1 Nb1 O1 59 77_545 89.04(2)
O1 Nb1 O1 173_556 77_545 180.000(5)
O1 Nb1 O1 155 99_656 90.96(2)
O1 Nb1 O1 59 99_656 89.04(2)
O1 Nb1 O1 173_556 99_656 89.04(2)
O1 Nb1 O1 77_545 99_656 90.96(2)
O1 Nb1 O1 155 3 89.04(2)
O1 Nb1 O1 59 3 90.96(2)
O1 Nb1 O1 173_556 3 90.96(2)
O1 Nb1 O1 77_545 3 89.04(2)
O1 Nb1 O1 99_656 3 180.00(2)
Nb1 O1 Nb1 4 3_554 139.69(4)
Nb1 O1 (K,Ca) 4 4 104.440(10)
Nb1 O1 (K,Ca) 3_554 4 104.440(10)
Nb1 O1 (K,Ca) 4 3_554 104.440(10)
Nb1 O1 (K,Ca) 3_554 3_554 104.440(10)
(K,Ca) O1 (K,Ca) 4 3_554 87.36(2)
(K,Ca) F1 (K,Ca) . 26 109.47
(K,Ca) F1 (K,Ca) . 4 109.47
(K,Ca) F1 (K,Ca) 26 4 109.47
(K,Ca) F1 (K,Ca) . 27_554 109.47
(K,Ca) F1 (K,Ca) 26 27_554 109.47
(K,Ca) F1 (K,Ca) 4 27_554 109.47
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
(K,Ca) F1 172_556 2.28500(10) ?
(K,Ca) F1 4 2.28500(10) ?
(K,Ca) F1 146 2.28500(10) ?
(K,Ca) F1 26 2.28500(10) ?
(K,Ca) F1 169_556 2.28500(10) ?
(K,Ca) F1 . 2.28500(10) yes
(K,Ca) F1 147_556 2.28500(10) ?
(K,Ca) F1 27_554 2.28500(10) ?
(K,Ca) O1 177_556 2.7014(5) ?
(K,Ca) O1 9 2.7014(5) yes
(K,Ca) O1 101_566 2.7014(5) ?
(K,Ca) O1 77_545 2.7014(5) ?
Nb1 O1 155 1.9873(3) ?
Nb1 O1 59 1.9873(3) ?
Nb1 O1 173_556 1.9873(3) ?
Nb1 O1 77_545 1.9873(3) ?
Nb1 O1 99_656 1.9873(3) ?
Nb1 O1 3 1.9873(3) yes
Nb1 (K,Ca) 28_545 3.7313(4) ?
