#------------------------------------------------------------------------------
#$Date: 2019-10-05 18:23:51 +0300 (Sat, 05 Oct 2019) $
#$Revision: 7217 $
#$URL: svn://www.crystallography.net/cod-tools/trunk/tests/inputs/spacegroup-builder/cif/2003120.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_2003120
loop_
_publ_author_name
'Peterkov\'a, J.'
'Dusek, M.'
'Petr\'icek, V.'
'Loub, J.'
_publ_section_title
;
 Structures of Fluoroarsenates KAsF~6<i>n~</i>(OH)~<i>n~</i>, <i>n</i>
 = 0, 1, 2: Application of the Heavy-Atom Method for Modulated
 Structures
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              809
_journal_page_last               818
_journal_paper_doi               10.1107/S0108768198006351
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          'K As F6'
_chemical_formula_moiety         'As F6 K'
_chemical_formula_sum            'As F6 K'
_chemical_formula_weight         228.008
_chemical_name_systematic
;
potassium hexafluoroarsenate
;
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   7.3480(10)
_cell_length_b                   7.3480(10)
_cell_length_c                   7.274(8)
_cell_measurement_reflns_used    45
_cell_measurement_temperature    291
_cell_measurement_theta_max      16
_cell_measurement_theta_min      7
_cell_volume                     340.1(4)
_computing_cell_refinement       'HW Petricek 1994)'
_computing_data_collection       'HW Petricek 1994'
_computing_data_reduction        'JANA96 Petricek&Dusek 1996'
_computing_publication_material  '     '
_computing_structure_refinement  'JANA96 Petricek&Dusek 1996'
_computing_structure_solution    'JANA96 Petricek&Dusek 1996'
_diffrn_ambient_temperature      291
_diffrn_measurement_device       'Hilger&Watts diffractometer'
_diffrn_measurement_method       \w-2q
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Ag K\a'
_diffrn_radiation_wavelength     0.5609
_diffrn_reflns_av_R_equivalents  5.54
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1359
_diffrn_reflns_theta_max         30.0
_diffrn_reflns_theta_min         14.3
_diffrn_standards_decay_%        11
_diffrn_standards_interval_count 30
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.45
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.339(3)
_exptl_crystal_density_meas      3.289(5)
_exptl_crystal_density_method    flotation
_exptl_crystal_description       prism
_exptl_crystal_F_000             318
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.3
_refine_diff_density_min         -1.67
_refine_ls_extinction_coef       140E1(12)
_refine_ls_extinction_method     'B-C type 2 isotropic'
_refine_ls_goodness_of_fit_obs   1.82
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     15
_refine_ls_number_reflns         453
_refine_ls_R_factor_all          .024
_refine_ls_R_factor_obs          .024
_refine_ls_shift/esd_max         .001
_refine_ls_shift/esd_mean        .001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.003F^2^)
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .031
_refine_ls_wR_factor_obs         .031
_reflns_number_observed          453
_reflns_number_total             456
_reflns_observed_criterion       F>3.0\s(F)
_cod_data_source_file            sh0109.cif
_cod_data_source_block           A
_cod_depositor_comments
;
 Changing the space group from '-P 3' to '-R 3' after consulting the original
 publication. All related space group information was changed accordingly.

 Antanas Vaitkus,
 2017-07-04

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w=1/(\s^2^(F)+0.003F^2^)'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/(\s^2^(F)+0.003F^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        340.10(10)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               2003120
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -y,x-y,z
3 -x+y,-x,z
4 -x,-y,-z
5 y,-x+y,-z
6 x-y,x,-z
7 x+2/3,y+1/3,z+1/3
8 -y+2/3,x-y+1/3,z+1/3
9 -x+y+2/3,-x+1/3,z+1/3
10 -x+2/3,-y+1/3,-z+1/3
11 y+2/3,-x+y+1/3,-z+1/3
12 x-y+2/3,x+1/3,-z+1/3
13 x+1/3,y+2/3,z+2/3
14 -y+1/3,x-y+2/3,z+2/3
15 -x+y+1/3,-x+2/3,z+2/3
16 -x+1/3,-y+2/3,-z+2/3
17 y+1/3,-x+y+2/3,-z+2/3
18 x-y+1/3,x+2/3,-z+2/3
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
K 0.0349(2) 0.0349(2) 0.0255(3) 0.01740(10) 0.0000 0.0000
As 0.02060(10) 0.02060(10) 0.0196(2) 0.01029(6) 0.0000 0.0000
F 0.0406(5) 0.0316(5) 0.0413(5) 0.0147(4) -0.0090(4) -0.0145(4)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
K 0.33333 0.66667 0.16667 0.0705(4) Uani ? ?
As 0.00000 0.00000 0.00000 0.0457(2) Uani ? ?
F 0.1292(2) 0.2165(2) 0.1381(2) 0.0893(9) Uani ? ?
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
As .196 1.332 International_Tables_Vol_IV_Table_2.2B
K .118 .156 International_Tables_Vol_IV_Table_2.2B
F .006 .006 International_Tables_Vol_IV_Table_2.2B
O .003 .004 International_Tables_Vol_IV_Table_2.2B
H 0 0 International_Tables_Vol_IV_Table_2.2B
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
0 0 6
1 4 0
4 -5 0
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_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
F As F1 . . 90.95(7) . yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
As F . . 1.7120(10) yes
