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#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/10/1511042.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_1511042
loop_
_publ_author_name
'Corbett, J.D.'
'Hwu, S.-J.'
_publ_section_title
;
 Metal-metal bonded scandium cluster (Sc7 Cl12 Z) and infinite chain (Sc4
 Cl6 Z) phases stabilized by interstitial boron or nitrogen (Z)
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              331
_journal_page_last               346
_journal_paper_doi               10.1016/0022-4596(86)90077-0
_journal_volume                  64
_journal_year                    1986
_chemical_formula_sum            'B Cl12 Sc7'
_chemical_name_systematic        'Sc7 Cl12 B'
_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                   13.014
_cell_length_b                   13.014
_cell_length_c                   8.899
_cell_volume                     1305.249
_citation_journal_id_ASTM        JSSCBI
_cod_data_source_file            boron0-1_129.cif
_cod_data_source_block           B1Cl12Sc7
_cod_original_formula_sum        'B1 Cl12 Sc7'
_cod_database_code               1511042
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
Cl1 Cl-1 0.3106 0.2295 0.0058 1 0.0
Cl2 Cl-1 0.1292 0.1791 0.3354 1 0.0
Sc2 Sc+2 0.163 0.0439 0.1502 1 0.0
Sc1 Sc+3 0 0 0.5 1 0.0
B1 B-3 0 0 0 1 0.0
