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#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/15/1511566.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_1511566
loop_
_publ_author_name
'Callmer, B.'
'Tergenius, L.E.'
'Thomas, J.O.'
_publ_section_title
;
 X-ray powder profile refinement of zirconium in beta-rhombohedral boron
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              275
_journal_page_last               279
_journal_paper_doi               10.1016/0022-4596(78)90162-7
_journal_volume                  26
_journal_year                    1978
_chemical_formula_sum            'B51.519 Zr1.018'
_chemical_name_systematic        'Zr B51'
_space_group_IT_number           166
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   10.9564
_cell_length_b                   10.9564
_cell_length_c                   24.0201
_cell_volume                     2497.130
_citation_journal_id_ASTM        JSSCBI
_cod_data_source_file            boron4-x_208.cif
_cod_data_source_block           B51.519Zr1.018
_cod_original_cell_volume        2497.13
_cod_database_code               1511566
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
-x+y,-x,z
y,x,-z
-x,-x+y,-z
x-y,-y,-z
-x,-y,-z
y,-x+y,-z
x-y,x,-z
-y,-x,z
x,x-y,z
-x+y,y,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
y+2/3,x+1/3,-z+1/3
-x+2/3,-x+y+1/3,-z+1/3
x-y+2/3,-y+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
-y+2/3,-x+1/3,z+1/3
x+2/3,x-y+1/3,z+1/3
-x+y+2/3,y+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
y+1/3,x+2/3,-z+2/3
-x+1/3,-x+y+2/3,-z+2/3
x-y+1/3,-y+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
-y+1/3,-x+2/3,z+2/3
x+1/3,x-y+2/3,z+2/3
-x+y+1/3,y+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
Zr1 Zr 0.20108 0.40215 0.17628 0.279 0.0
B3 B 0.26165 0.21766 0.41974 1 0.0
B8 B 0.17017 0.34034 0.02778 1 0.0
B5 B 0.05436 0.10872 0.94389 1 0.0
B2 B 0.31887 0.29536 0.12935 1 0.0
B13 B 0.05784 0.11568 0.55385 0.528 0.0
B4 B 0.23496 0.25151 0.34689 1 0.0
B1 B 0.17302 0.174 0.17661 1 0.0
B9 B 0.12873 0.25746 0.76625 1 0.0
B16 B 0.0521 0.1043 0.1371 0.145 0.0
B11 B 0.05652 0.11304 0.32659 1 0.0
B7 B 0.10981 0.21962 0.88617 1 0.0
B6 B 0.0864 0.1728 0.01309 1 0.0
B10 B 0.10211 0.20422 0.69851 1 0.0
Zr2 Zr 0 0 0.23441 0.181 0.0
B14 B 0 0 0.38535 1 0.0
B15 B 0 0 0.5 1 0.0
B12 B 0.08962 0.17924 0.39902 1 0.0
