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#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/81/1008122.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008122
loop_
_publ_author_name
'Bourgault, M'
'Ducourant, B'
'Bonnet, B'
'Fourcade, R'
_publ_section_title
;
Structure cristalline de K₂ S O₄ (Sb F₃)₂
;
_journal_coden_ASTM              JSSCBI
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              183
_journal_page_last               189
_journal_paper_doi               10.1016/0022-4596(81)90155-9
_journal_volume                  36
_journal_year                    1981
_chemical_formula_structural     'K2 S O4 (Sb F3)2'
_chemical_formula_sum            'F6 K2 O4 S Sb2'
_chemical_name_systematic        'Potassium sulfate bis(antimony fluoride)'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_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                 103.14
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.225(2)
_cell_length_b                   5.632(1)
_cell_length_c                   19.3790(4)
_cell_volume                     980.5
_exptl_crystal_density_meas      3.56
_refine_ls_R_factor_all          0.035
_cod_database_code               1008122
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,1/2-z
-x,-y,-z
x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Sb1 Sb3+ 4 e 0.32310(8) 0.2414(1) 0.22201(3) 1. 0 d
Sb2 Sb3+ 4 e 0.18599(8) 0.2801(1) 0.99948(4) 1. 0 d
S1 S6+ 4 e 0.8697(3) 0.2621(5) 0.3779(1) 1. 0 d
K1 K1+ 4 e 0.8610(3) 0.2517(5) 0.1730(1) 1. 0 d
K2 K1+ 4 e 0.5196(3) 0.2517(5) 0.4251(1) 1. 0 d
F1 F1- 4 e 0.3625(9) 0.028(1) 0.3035(4) 1. 0 d
F2 F1- 4 e 0.3896(8) 0.215(1) 0.0548(4) 1. 0 d
F3 F1- 4 e 0.2393(9) 0.444(1) 0.4353(4) 1. 0 d
F4 F1- 4 e 0.4298(9) 0.472(1) 0.2912(4) 1. 0 d
F5 F1- 4 e 0.1481(8) 0.345(1) 0.2510(4) 1. 0 d
F6 F1- 4 e 0.7069(8) 0.480(1) 0.0425(4) 1. 0 d
O1 O2- 4 e 0.740(1) 0.112(2) 0.3564(6) 1. 0 d
O2 O2- 4 e 0.124(1) 0.934(2) 0.1778(5) 1. 0 d
O3 O2- 4 e 0.138(1) 0.880(2) 0.0562(5) 1. 0 d
O4 O2- 4 e 0.9942(9) 0.616(1) 0.1083(4) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Sb3+ 3.000
S6+ 6.000
K1+ 1.000
F1- -1.000
O2- -2.000
