#------------------------------------------------------------------------------
#$Date: 2016-02-13 20:28:24 +0100 (Sat 13 de Feb de 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/53/16/1531629.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_1531629
loop_
_publ_author_name
'Kasano, H.'
'Mashiyama, H.'
'Sato, J.'
_publ_section_title
;
 Structural change of the surroundings of K(+) in K2 Zn Br4 crystal on the
 monoclinic - orthorhombic phase transition
;
_journal_name_full               Ferroelectrics
_journal_page_first              141
_journal_page_last               146
_journal_volume                  269
_journal_year                    2002
_chemical_formula_sum            'Br4 K2 Zn'
_chemical_name_systematic        'K2 (Zn Br4)'
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2n 2a'
_symmetry_space_group_name_H-M   'P m c n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.717
_cell_length_b                   13.367
_cell_length_c                   9.539
_cell_volume                     983.978
_citation_journal_id_ASTM        FEROA8
_cod_data_source_file            Kasano_FEROA8_2002_1680.cif
_cod_data_source_block           Br4K2Zn1
_cod_original_cell_volume        983.9777
_cod_original_sg_symbol_Hall     '-P 2ac 2n (y,z,x)'
_cod_original_formula_sum        'Br4 K2 Zn1'
_cod_database_code               1531629
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y+1/2,-z+1/2
-x+1/2,-y+1/2,z+1/2
x+1/2,-y,-z
-x,-y,-z
x,-y-1/2,z-1/2
x-1/2,y-1/2,-z-1/2
-x-1/2,y,z
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
K1 K+1 0.25 0.0901 0.129 1 0.0
Zn1 Zn+2 0.25 0.4208 0.2204 1 0.0
Br3 Br-1 0.4857 0.3128 0.2882 0.5 0.0
Br2 Br-1 0.3038 0.5821 0.3223 0.5 0.0
Br4 Br-1 -0.007 0.3617 0.3266 0.5 0.0
Br1 Br-1 0.2041 0.4267 -0.0245 0.5 0.0
K2 K+1 0.25 0.6803 0.9902 1 0.0
