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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/1/51/13/1511395.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_1511395
loop_
_publ_author_name
'Hamada, K.'
'Matsuura, K.'
'Yamauchi, H.'
'Sugii, N.'
'Kubo, K.'
'Wakata, M.'
_publ_section_title
;
 Phase transition in the Zr1-xScxB12 system
;
_journal_name_full
'Physical Review, Serie 3. B - Condensed Matter (18,1978-)'
_journal_page_first              6892
_journal_page_last               6898
_journal_paper_doi               10.1103/PhysRevB.48.6892
_journal_volume                  48
_journal_year                    1993
_chemical_formula_sum            'B12 Sc0.4 Zr0.6'
_chemical_name_systematic        '(Zr0.6 Sc0.4) B12'
_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                   5.2278
_cell_length_b                   5.2278
_cell_length_c                   25.6752
_cell_volume                     607.690
_citation_journal_id_ASTM        PRBMDO
_cod_data_source_file            boron0-1_539.cif
_cod_data_source_block           B12Sc0.4Zr0.6
_cod_original_cell_volume        607.6904
_cod_database_code               1511395
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
Sc1 Sc 0 0 0.2557 0.4 0.0
B4 B 0.664 0 0.5 1 0.0
Zr1 Zr 0 0 0.2557 0.6 0.0
B1 B 0.219 -0.219 0.11 1 0.0
B2 B 0.666 0 0 1 0.0
B3 B 0.22 -0.22 0.608 1 0.0
