#------------------------------------------------------------------------------
#$Date: 2016-02-16 21:30:59 +0100 (Tue 16 de Feb de 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/14/4331439.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_4331439
loop_
_publ_author_name
'Corbett, J.D.'
'Koeckerling, M.'
'Qi, R.-Y.'
_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 Cl1.27 I10.73 Zr6'
_chemical_name_systematic        'Zr6 B Cl1.27 I10.73'
_space_group_IT_number           148
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   14.389
_cell_length_b                   14.389
_cell_length_c                   9.915
_cell_volume                     1777.807
_citation_journal_id_ASTM        INOCAJ
_cod_data_source_file            boron0-1_125.cif
_cod_data_source_block           B1Cl1.27I10.73Zr6
_cod_original_formula_sum        'B1 Cl1.27 I10.73 Zr6'
_cod_database_code               4331439
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
-x+y,-x,z
-x,-y,-z
y,-x+y,-z
x-y,x,-z
x+2/3,y+1/3,z+1/3
-y+2/3,x-y+1/3,z+1/3
-x+y+2/3,-x+1/3,z+1/3
-x+2/3,-y+1/3,-z+1/3
y+2/3,-x+y+1/3,-z+1/3
x-y+2/3,x+1/3,-z+1/3
x+1/3,y+2/3,z+2/3
-y+1/3,x-y+2/3,z+2/3
-x+y+1/3,-x+2/3,z+2/3
-x+1/3,-y+2/3,-z+2/3
y+1/3,-x+y+2/3,-z+2/3
x-y+1/3,x+2/3,-z+2/3
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
I1 I-1 0.35212 0.10132 0.33331 1 0.0
B1 B+3 0 0 0 1 0.0
Zr1 Zr+1 0.14682 0.04163 0.13586 1 0.0
I2 I-1 0.1271 0.1783 0.3288 0.788 0.0
Cl1 Cl-1 0.119 0.166 0.294 0.212 0.0
