data_93925-ICSD
#©2008 by Fachinformationszentrum Karlsruhe, and the U.S. Secretary of 
#Commerce on behalf of the United States.  All rights reserved.
_database_code_ICSD                93925
_audit_creation_date               2003/04/01
_chemical_name_systematic          'Magnesium Boride (1/1)'
_chemical_formula_structural       'Mg B2'
_chemical_formula_sum              'B2 Mg1'
_publ_section_title
;
Growth, structure analysis and anisotropic superconducting properties 
of Mg B2 single crystals
;
loop_
_citation_id
_citation_journal_abbrev
_citation_year
_citation_journal_volume
_citation_journal_issue
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'Journal of the Physical Society of Japan' 2001 70 8 2255 2258 JUPSAU
_publ_author_name
;
Lee, S.;Mori, H.;Masui, T.;Eltsev, Yu.;Yamamoto, A.;Tajima, S.
;
_cell_length_a                     3.0851(5)
_cell_length_b                     3.0851(5)
_cell_length_c                     3.5201(5)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       29.02
_cell_formula_units_Z              1
_symmetry_space_group_name_H-M     'P 6/m m m'
_symmetry_Int_Tables_number        191
_refine_ls_R_factor_all            0.018
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
  1	'-x, -x+y, -z'
  2	'x-y, -y, -z'
  3	'y, x, -z'
  4	'-x+y, -x, -z'
  5	'-y, x-y, -z'
  6	'x, y, -z'
  7	'x, x-y, -z'
  8	'-x+y, y, -z'
  9	'-y, -x, -z'
 10	'x-y, x, -z'
 11	'y, -x+y, -z'
 12	'-x, -y, -z'
 13	'x, x-y, z'
 14	'-x+y, y, z'
 15	'-y, -x, z'
 16	'x-y, x, z'
 17	'y, -x+y, z'
 18	'-x, -y, z'
 19	'-x, -x+y, z'
 20	'x-y, -y, z'
 21	'y, x, z'
 22	'-x+y, -x, z'
 23	'-y, x-y, z'
 24	'x, y, z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
B0+	0
Mg0+	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
Mg1 Mg0+ 1 a 0. 0. 0. 1. 0 
B1 B0+ 2 d 0.3333 0.6667 0.5 1. 0 

loop_
_atom_site_aniso_label
_atom_site_aniso_type_symbol
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Mg1 Mg0+ 0.0048(2) 0.0048(2) 0.0056(3) 0.0024(1) 0. 0.
B1 B0+ 0.0047(3) 0.0047(3) 0.0051(5) 0.0023(2) 0. 0.
#End of data_93925-ICSD


