#------------------------------------------------------------------------------
#$Date: 2016-02-13 20:28:24 +0100 (Sat 13 de Feb de 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/2/31/03/2310326.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2310326
loop_
_publ_author_name
'Ferrari, E. S.'
'Roberts, K. J.'
'Thomson, G. B.'
'Gale, J. D.'
'Catlow, C. R. A.'
_publ_section_title
;
 Interatomic potential parameters for potassium tetrachlorozincate and
 their application to modelling its phase transformations
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section A'
_journal_page_first              264
_journal_page_last               271
_journal_paper_doi               10.1107/S0108767300017955
_journal_volume                  57
_journal_year                    2001
_chemical_formula_sum            'Cl4 K2 Zn'
_chemical_name_systematic        'K2 (Zn Cl4)'
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2c 2n'
_symmetry_space_group_name_H-M   'P n a m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.046
_cell_length_b                   12.579
_cell_length_c                   6.882
_cell_volume                     783.100
_citation_journal_id_ASTM        ACACEQ
_cod_data_source_file            Ferrari_ACACEQ_2001_867.cif
_cod_data_source_block           Cl4K2Zn1
_cod_original_cell_volume        783.1002
_cod_original_sg_symbol_Hall     '-P 2ac 2n (-x,z,y)'
_cod_original_formula_sum        'Cl4 K2 Zn1'
_cod_database_code               2310326
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,y+1/2,-z
x+1/2,-y+1/2,-z+1/2
-x,-y,z+1/2
-x,-y,-z
x-1/2,-y-1/2,z
-x-1/2,y-1/2,z-1/2
x,y,-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
Zn1 Zn+2 0.2273 0.4265 0.75 1 0.0
Cl3 Cl-1 0.3263 0.3495 0.0113 1 0.0
K1 K+1 0.6303 0.4173 0.75 1 0.0
Cl1 Cl-1 -0.0228 0.4203 0.75 1 0.0
K2 K+1 0.4824 0.8178 0.75 1 0.0
Cl2 Cl-1 0.3166 0.5927 0.75 1 0.0
