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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/4/12/44/4124475.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_4124475
loop_
_publ_author_name
'Ziebarth, R.P.'
'Corbett, J.D.'
_publ_section_title
;
 Cluster Framework Structures and Relationships. Two Compounds with a New
 Connectivity, K2 Zr6 Cl15 B and K3 Zr6 Cl15 Be
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1132
_journal_page_last               1139
_journal_volume                  110
_journal_year                    1988
_chemical_formula_sum            'Be Cl15 K3 Zr6'
_chemical_name_systematic        'K3 Zr6 Cl15 Be'
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 92.74
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.372
_cell_length_b                   11.396
_cell_length_c                   14.071
_cell_volume                     2622.300
_citation_journal_id_ASTM        JACSAT
_cod_data_source_file            Ziebarth_JACSAT_1988_1606.cif
_cod_data_source_block           Be1Cl15K3Zr6
_cod_original_cell_volume        2622.3
_cod_original_formula_sum        'Be1 Cl15 K3 Zr6'
_cod_database_code               4124475
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,-z+1/2
-x,-y,-z
x,-y,z-1/2
x+1/2,y+1/2,z
-x+1/2,y+1/2,-z+1/2
-x+1/2,-y+1/2,-z
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
Zr1 Zr+1 0.13369 0.13509 0.49888 1 0.0
Zr3 Zr+1 0.68789 0.11323 0.0979 1 0.0
Cl2 Cl-1 0.55011 0.227 0.1027 1 0.0
Be1 Be+2 0.75 0.25 0 1 0.0
Cl8 Cl-1 0.06513 0.2234 0.3478 1 0.0
K2 K+1 0.114 0.2448 0.0674 1 0.0
Cl4 Cl-1 0.37599 0.0091 0.0409 1 0.0
Zr2 Zr+1 0.30275 0.14997 0.63509 1 0.0
Cl5 Cl-1 0 0 0 1 0.0
Cl7 Cl-1 0.32483 0.4843 0.353 1 0.0
Cl6 Cl-1 0.37684 0.9534 0.2891 1 0.0
Cl1 Cl-1 0.81105 0.0324 0.6017 1 0.0
K1 K+1 0 0.0615 0.75 0.99 0.0
Cl3 Cl-1 0.26599 0.2165 0.24632 1 0.0
