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#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/27/7222731.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_7222731
loop_
_publ_author_name
'Emmerling, F.'
'Idilbi, M.'
'Roehr, C.'
_publ_section_title
;
 Neue Oxopnictate A(I)3 M(V) O4: Darstellung und Kristallstruktur von A3
 As O4 (A = K, Rb, Cs) und K3 Bi O4
;
_journal_name_full
;
Zeitschrift fuer Naturforschung, Teil B. Anorganische Chemie, Organische 
Chemie (42,1987-)
;
_journal_page_first              599
_journal_page_last               604
_journal_volume                  57
_journal_year                    2002
_chemical_formula_sum            'As K3 O4'
_chemical_name_systematic        'K3 (As O4)'
_space_group_IT_number           66
_symmetry_space_group_name_Hall  '-C 2 2c'
_symmetry_space_group_name_H-M   'C c c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   10.6011
_cell_length_b                   11.3521
_cell_length_c                   16.9401
_cell_volume                     2038.652
_citation_journal_id_ASTM        ZNBSEN
_cod_data_source_file            Emmerling_ZNBSEN_2002_575.cif
_cod_data_source_block           As1K3O4
_cod_original_formula_sum        'As1 K3 O4'
_cod_database_code               7222731
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
x,-y,-z+1/2
-x,y,-z+1/2
-x,-y,-z
x,y,-z
-x,y,z-1/2
x,-y,z-1/2
x+1/2,y+1/2,z
-x+1/2,-y+1/2,z
x+1/2,-y+1/2,-z+1/2
-x+1/2,y+1/2,-z+1/2
-x+1/2,-y+1/2,-z
x+1/2,y+1/2,-z
-x+1/2,y+1/2,z-1/2
x+1/2,-y+1/2,z-1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
K5 K+1 0.25 0.25 0.3447 1 0.0
K1 K+1 0.5594 0.2576 0 1 0.0
As2 As+5 0 0.25345 0.25 1 0.0
K2 K+1 0 0.5 0.13807 1 0.0
O4 O-2 0.1277 0.3398 0.2403 1 0.0
O1 O-2 0.3812 0.1016 0 1 0.0
As1 As+5 0.26214 0.00274 0 1 0.0
K6 K+1 0 0 0.0995 1 0.0
K3 K+1 0.25 0.25 0.10896 1 0.0
O3 O-2 0.2673 0.0819 0.4194 1 0.0
O2 O-2 0.1267 0.0794 0 1 0.0
O5 O-2 0.0169 0.1664 0.3303 1 0.0
K4 K+1 0.1969 0 0.25 1 0.0
