data_26636-ICSD
#©2008 by Fachinformationszentrum Karlsruhe, and the U.S. Secretary of 
#Commerce on behalf of the United States.  All rights reserved.
_database_code_ICSD                26636
_audit_creation_date               1980/01/01
_audit_update_record               1984/05/24
_chemical_name_systematic          Boron
_chemical_formula_structural       B
_chemical_formula_sum              B1
_publ_section_title                'The Structure of Tetragonal Boron'
loop_
_citation_id
_citation_journal_abbrev
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'Journal of the American Chemical Society' 1958 80 4507 4515 JACSAT
_publ_author_name
;
Hoard, J.L.;Hughes, R.E.;Sands, D.E.
;
_cell_length_a                     8.75
_cell_length_b                     8.75
_cell_length_c                     5.06
_cell_angle_alpha                  90.
_cell_angle_beta                   90.
_cell_angle_gamma                  90.
_cell_volume                       387.41
_cell_formula_units_Z              50
_symmetry_space_group_name_H-M     'P 42/n n m S'
_symmetry_Int_Tables_number        134
_refine_ls_R_factor_all            0.114
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
  1	'-y+1/2, -x+1/2, -z+1/2'
  2	'y+1/2, x+1/2, -z+1/2'
  3	'-y, -x, z'
  4	'y, x, z'
  5	'y+1/2, -x+1/2, z+1/2'
  6	'-y+1/2, x+1/2, z+1/2'
  7	'y, -x, -z'
  8	'-y, x, -z'
  9	'x+1/2, -y+1/2, z+1/2'
 10	'-x+1/2, y+1/2, z+1/2'
 11	'x, -y, -z'
 12	'-x, y, -z'
 13	'-x+1/2, -y+1/2, -z+1/2'
 14	'x+1/2, y+1/2, -z+1/2'
 15	'-x, -y, z'
 16	'x, y, z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
B0+	0
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_B_iso_or_equiv
B1 B0+ 16 n 0.3253 0.0883 0.3985 1. 0 0.76 
B2 B0+ 16 n 0.2272 0.0805 0.0865 1. 0 0.73 
B3 B0+ 8 m 0.1195 0.1195 0.378 1. 0 0.79 
B4 B0+ 8 m 0.2425 0.2425 0.5815 1. 0 0.67 
B5 B0+ 2 b 0 0 0.5 1. 0 0.52 

#End of data_26636-ICSD


