#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/14/4331441.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_4331441
loop_
_publ_author_name
'Qi, R.-Y.'
'Koeckerling, M.'
'Corbett, J.D.'
_publ_section_title
;
 The first mixed-halide zirconium cluster compounds: Zr6 Cl1.6 I10.4 Be,
 Zr6 Cl1.3 I10.7 B, and Zr6 Cl11.5 I1.5 B. Matrix effects and halogen
 substitution in compact network structures
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1437
_journal_page_last               1443
_journal_paper_doi               10.1021/ic950889y
_journal_volume                  35
_journal_year                    1996
_chemical_formula_sum            'B Cl11.47 I1.53 Zr6'
_chemical_name_systematic        'Zr6 B Cl11.47 I1.53'
_space_group_IT_number           136
_symmetry_space_group_name_Hall  '-P 4n 2n'
_symmetry_space_group_name_H-M   'P 42/m n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.03
_cell_length_b                   12.03
_cell_length_c                   7.4991
_cell_volume                     1085.277
_citation_journal_id_ASTM        INOCAJ
_cod_data_source_file            boron0-1_128.cif
_cod_data_source_block           B1Cl11.47I1.53Zr6
_cod_original_cell_volume        1085.276
_cod_original_formula_sum        'B1 Cl11.47 I1.53 Zr6'
_cod_database_code               4331441
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y+1/2,x+1/2,z+1/2
-x,-y,z
y+1/2,-x+1/2,z+1/2
x+1/2,-y+1/2,-z+1/2
y,x,-z
-x+1/2,y+1/2,-z+1/2
-y,-x,-z
-x,-y,-z
y-1/2,-x-1/2,-z-1/2
x,y,-z
-y-1/2,x-1/2,-z-1/2
-x-1/2,y-1/2,z-1/2
-y,-x,z
x-1/2,-y-1/2,z-1/2
y,x,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
Zr1 Zr+1 0.40255 0.40255 0.2145 1 0.0
Cl1 Cl-1 0 0 0 1 0.0
I1 I-1 0.538 0.2125 0.254 0.191 0.0
Cl3 Cl-1 0.2904 0.2904 0 1 0.0
Cl2 Cl-1 0.2009 0.7991 0 1 0.0
Cl4 Cl-1 0.545 0.2467 0.242 0.809 0.0
B1 B+3 0 0 0.5 1 0.0
Zr2 Zr+1 0.636 0.364 0 1 0.0
