/usr/share/avogadro/crystals/carbides/SiC-6H-alpha.cif is in avogadro-data 1.2.0-3.
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#$Date: 2011-06-11 06:04:15 +0000 (Sat, 11 Jun 2011) $
#$Revision: 20519 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1011053.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_1011053
_chemical_name_systematic 'Silicon carbide - II.'
_chemical_name_mineral 'Moissanite 6H'
_chemical_formula_structural 'Si C'
_chemical_formula_sum 'Si C'
_publ_section_title
;
Die Gitterstruktur des Karborunds ( Si C ) I.
;
loop_
_publ_author_name 'Ott, H'
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_coden_ASTM ZEKGAX
_journal_volume 61
_journal_year 1925
_journal_page_first 515
_journal_page_last 531
_cell_length_a 3.095
_cell_length_b 3.095
_cell_length_c 15.17
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 125.8
_cell_formula_units_Z 6
_exptl_crystal_density_meas 3.12
_symmetry_space_group_name_H-M 'P 63'
_symmetry_Int_Tables_number 173
_symmetry_cell_setting hexagonal
loop_
_symmetry_equiv_pos_as_xyz
'x,y,z'
'-y,x-y,z'
'y-x,-x,z'
'-x,-y,1/2+z'
'y,y-x,1/2+z'
'x-y,x,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
C4- -4.000
Si4+ 4.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
C1 C4- 2 a 0. 0. 0. 1. 0 d
C2 C4- 2 b 0.3333 0.6667 0.1667 1. 0 d
C3 C4- 2 b 0.3333 0.6667 0.8333 1. 0 d
Si1 Si4+ 2 a 0. 0. 0.125 1. 0 d
Si2 Si4+ 2 b 0.3333 0.6667 0.2917 1. 0 d
Si3 Si4+ 2 b 0.3333 0.6667 0.9583 1. 0 d
_cod_database_code 1011053
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