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#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/90/4119074.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_4119074
loop_
_publ_author_name
'Corbett, J.D.'
'Smith, J.D.'
_publ_section_title
;
 Four zirconium iodide cluster phases centered by boron, aluminum, or
 silicon
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1927
_journal_page_last               1934
_journal_paper_doi               10.1021/ja00268a034
_journal_volume                  108
_journal_year                    1986
_chemical_formula_sum            'B Cs I14 Zr6'
_chemical_name_systematic        'Cs Zr6 B I14'
_space_group_IT_number           64
_symmetry_space_group_name_Hall  '-C 2ac 2'
_symmetry_space_group_name_H-M   'C m c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.939
_cell_length_b                   14.263
_cell_length_c                   12.974
_cell_volume                     2949.483
_citation_journal_id_ASTM        JACSAT
_cod_data_source_file            boron0-1_175.cif
_cod_data_source_block           B1Cs1I14Zr6
_cod_original_formula_sum        'B1 Cs1 I14 Zr6'
_cod_database_code               4119074
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,-y,z+1/2
x,-y,-z
-x+1/2,y,-z+1/2
-x,-y,-z
x-1/2,y,-z-1/2
-x,y,z
x-1/2,-y,z-1/2
x+1/2,y+1/2,z
-x+1,-y+1/2,z+1/2
x+1/2,-y+1/2,-z
-x+1,y+1/2,-z+1/2
-x+1/2,-y+1/2,-z
x,y+1/2,-z-1/2
-x+1/2,y+1/2,z
x,-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
B1 B+3 0.5 0.5 0.5 1 0.0
Zr1 Zr+1 0.39291 0.06556 0.89102 1 0.0
Cs1 Cs+1 0 0 0 1 0.0
I3 I-1 0.25 0.34703 0.25 1 0.0
I1 I-1 0.12539 0.08918 0.24948 1 0.0
I5 I-1 0.24802 0 0 1 0.0
I2 I-1 0.12587 0.25574 0.00571 1 0.0
Zr2 Zr+1 0 0.3637 0.9002 1 0.0
I4 I-1 0 0.16036 0.76037 1 0.0
