#------------------------------------------------------------------------------
#$Date: 2009-11-18 16:56:34 +0200 (Wed, 18 Nov 2009) $
#$Revision: 858 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1000026.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_MgB2
_audit_creation_date              '2002-02-11'

#  Crystal Data

_chemical_formula_sum            'B2 Mg'
_[local]_cod_chemical_formula_sum_orig 'Mg B2'

#  Publication Data

_journal_name_full                 'J. Appl. Chem. USSR, engl. trans.'
_journal_coden_ASTM                JAPUAW
_journal_volume                    44
_journal_year                      1971
_journal_page_first                970
_journal_page_last                 974

#  Unit Cell Data

_cell_length_a                     3.085
_cell_length_b                     3.085
_cell_length_c                     3.523
_cell_angle_alpha                 90
_cell_angle_beta                  90
_cell_angle_gamma                 120.
_cell_volume                       29.04
_cell_formula_units_Z              1

#  Space Group
_symmetry_space_group_name_H-M     'P 6/m m m'
_symmetry_Int_Tables_number        191
_symmetry_cell_setting             hexagonal

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'
'y,x,-z'
'x-y,-y,-z'
'-x,-x+y,-z'
'-y,-x,-z'
'-x+y,y,-z'
'x,x-y,-z'
'-x,-y,-z'
'y,-x+y,-z'
'x-y,x,-z'
'x,y,-z'
'-y,x-y,-z'
'-x+y,-x,-z'
'-y,-x,z'
'-x+y,y,z'
'x,x-y,z'
'y,x,z'
'x-y,-y,z'
'-x,-x+y,z'

#  Atomic Coordinates

loop_
_atom_site_label
_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_type_symbol
Mg  1  a  0  0  0  1  Mg
B  2  d  0.3333  0.6667  0.5000  1  B