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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/1/00/85/1008526.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_1008526
loop_
_publ_author_name
'Birdwishtell, T L T'
'Klein, C L'
'Jeffries, T'
'Stevens, E D'
'O'Connor, C J'
_publ_section_title
;
Synthesis and crystal structures of the layered I-III-V Zintl phases,
K₄In₄X₆, where X=As, Sb
;
_journal_coden_ASTM              JMACEP
_journal_issue                   4
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              555
_journal_page_last               558
_journal_paper_doi               10.1039/jm9910100555
_journal_volume                  1
_journal_year                    1991
_chemical_formula_structural     'K4 (In4 Sb6)'
_chemical_formula_sum            'In4 K4 Sb6'
_chemical_name_systematic
;
Tetrapotassium phyllo-hexaantimonidotetraindate
;
_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                 90.54(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.288(5)
_cell_length_b                   7.544(1)
_cell_length_c                   16.790(3)
_cell_volume                     1936.3
_refine_ls_R_factor_all          0.042
_cod_database_code               1008526
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
In1 In3+ 4 e 0.31683(5) 0.2207(1) 0.16490(5) 1. 0 d
In2 In3+ 4 e 0.09279(5) 0.2130(1) 0.22865(5) 1. 0 d
In3 In3+ 4 e 0.81775(5) 0.2375(1) 0.32674(5) 1. 0 d
In4 In3+ 4 e 0.59240(5) 0.2360(1) 0.25969(5) 1. 0 d
Sb1 Sb3- 4 e 0.97512(5) 0.0365(1) 0.33134(5) 1. 0 d
Sb2 Sb3- 4 e 0.47880(5) 0.0337(1) 0.15869(5) 1. 0 d
Sb3 Sb2- 4 e 0.25040(5) 0.2163(1) 0.32216(5) 1. 0 d
Sb4 Sb3- 4 e 0.33262(5) 0.5638(1) 0.10330(5) 1. 0 d
Sb5 Sb3- 4 e 0.16193(5) 0.0550(1) 0.08857(5) 1. 0 d
Sb6 Sb2- 4 e 0.74944(5) 0.3366(1) 0.17317(5) 1. 0 d
K1 K1+ 4 e 0.8585(2) 0.5336(4) 0.0088(2) 1. 0 d
K2 K1+ 4 e 0.6543(2) 0.4492(4) 0.5226(2) 1. 0 d
K3 K1+ 4 e 0.0778(2) 0.5352(4) 0.3887(2) 1. 0 d
K4 K1+ 4 e 0.5582(2) 0.5562(5) 0.1011(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
In3+ 3.000
Sb3- -3.000
Sb2- -2.000
K1+ 1.000
