data_2003120_molecule_0
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_volume                  54
_journal_year                    1998
_[local]_cod_src_chemical_formula_iupac 'K As F6'
_[local]_cod_src_chemical_formula_moiety 'As F6 K'
_[local]_cod_src_chemical_formula_sum 'As F6 K'
_[local]_cod_src_chemical_name_systematic
;
potassium hexafluoroarsenate
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   7.3480(10)
_cell_length_b                   7.3480(10)
_cell_length_c                   7.274(8)
_cell_measurement_temperature    291
_diffrn_ambient_temperature      291
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Ag K\a'
_diffrn_radiation_wavelength     0.5609
_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_theta_max         30.0
_[local]_cod_src_refine_ls_R_factor_all .024
_[local]_cod_src_refine_ls_R_factor_obs .024
_[local]_cod_src_refine_ls_wR_factor_all .031
_[local]_cod_src_refine_ls_wR_factor_obs .031
_audit_creation_method
'Id: <script_name> <revision_nr> <date> <time> <author>'
_chemical_formula_sum            'As F6 K'
_cod_data_source_file            cif_molecule_107.inp
_cod_data_source_block           2003120
_cell_formula_units_Z            1
_space_group_name_H-M_alt        'P 1'
_cod_molecule_space_group_IT_number 148
_cod_molecule_is_polymer         no
loop_
_space_group_symop_operation_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
F 0.129200 0.216500 0.138100 0.0893(9) ?
K 0.333330 0.666670 0.166670 0.0705(4) ?
As 0.000000 0.000000 0.000000 0.0457(2) ?
F_2_445 -0.216500 -0.087300 0.138100 0.0893(9) ?
F_3_545 0.087300 -0.129200 0.138100 0.0893(9) ?
F_4_444 -0.129200 -0.216500 -0.138100 0.0893(9) ?
F_5_554 0.216500 0.087300 -0.138100 0.0893(9) ?
F_6_454 -0.087300 0.129200 -0.138100 0.0893(9) ?
loop_
_cod_molecule_atom_label
_cod_molecule_atom_orig_label
_cod_molecule_atom_symmetry
_cod_molecule_atom_symop_id
_cod_molecule_atom_symop_xyz
_cod_molecule_atom_transl_id
_cod_molecule_atom_transl_x
_cod_molecule_atom_transl_y
_cod_molecule_atom_transl_z
_cod_molecule_atom_mult
_cod_molecule_atom_mult_ratio
F F 1_555 1 x,y,z 555 0 0 0 18 1
K K 1_555 1 x,y,z 555 0 0 0 3 6
As As 1_555 1 x,y,z 555 0 0 0 3 6
F_2_445 F 2_445 2 -y,x-y,z 445 -1 -1 0 18 1
F_3_545 F 3_545 3 -x+y,-x,z 545 0 -1 0 18 1
F_4_444 F 4_444 4 -x,-y,-z 444 -1 -1 -1 18 1
F_5_554 F 5_554 5 y,-x+y,-z 554 0 0 -1 18 1
F_6_454 F 6_454 6 x-y,x,-z 454 -1 0 -1 18 1
loop_
_cod_molecule_transform_label
_cod_molecule_transform_symop
K -y,x-y,z
K -x+y,-x,z
K -x+2/3,-y+1/3,-z+1/3
K y+2/3,-x+y+1/3,-z+1/3
K x-y+2/3,x+1/3,-z+1/3
As -y,x-y,z
As -x+y,-x,z
As -x,-y,-z
As y,-x+y,-z
As x-y,x,-z
