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#$Date: 2016-02-14 15:26:36 +0100 (dom 14 de feb de 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/10/1511044.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_1511044
loop_
_publ_author_name
'Ziebarth, R.P.'
'Corbett, J.D.'
_publ_section_title
;
 New Zirconium Chloride Cluster Phases with the Stoichiometries Zr6 Cl12 Z
 and Zr6 Cl14 Z are Stabilized by Interstitial Atoms (Z = H, Be, B, C)
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              56
_journal_page_last               67
_journal_paper_doi               10.1016/0022-4596(89)90031-5
_journal_volume                  80
_journal_year                    1989
_chemical_formula_sum            'B Cl14 Zr6'
_chemical_name_systematic        'Zr6 Cl14 B'
_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                   14.243
_cell_length_b                   12.64
_cell_length_c                   11.546
_cell_volume                     2078.644
_citation_journal_id_ASTM        JSSCBI
_cod_data_source_file            boron0-1_130.cif
_cod_data_source_block           B1Cl14Zr6
_cod_original_formula_sum        'B1 Cl14 Zr6'
_cod_database_code               1511044
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
Cl3 Cl-1 0.25 0.3431 0.25 1 0.0
Zr1 Zr+2 0.3844 0.0715 0.8827 1 0.0
B1 B-3 0 0 0.5 1 0.0
Zr2 Zr+2 0 0.3502 0.8905 1 0.0
Cl4 Cl-1 0 0.1592 0.7623 1 0.0
Cl2 Cl-1 0.1252 0.2547 0.0069 1 0.0
Cl1 Cl-1 0.124 0.0881 0.2486 1 0.0
Cl5 Cl-1 0.2491 0 0 1 0.0
