#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1011336.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_1011336
_chemical_name_systematic          'Iron boride (1/1)'
_chemical_formula_structural       'Fe B'
_chemical_formula_sum              'B Fe'
_publ_section_title
;
The crystal structure of Fe2 P, Fe2 N, Fe3 N and Fe B.
;
loop_
_publ_author_name
  'Hendricks, S B'
  'Kosting, P R'
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_coden_ASTM                ZEKGAX
_journal_volume                    74
_journal_year                      1930
_journal_page_first                511
_journal_page_last                 533
_cell_length_a                     4.053
_cell_length_b                     5.495
_cell_length_c                     2.946
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       65.6
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P n a m'
_symmetry_Int_Tables_number        62
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2+x,1/2-y,1/2-z'
  '-x,-y,1/2+z'
  '1/2-x,1/2+y,-z'
  '-x,-y,-z'
  '1/2-x,1/2+y,1/2+z'
  'x,y,1/2-z'
  '1/2+x,1/2-y,z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Fe3+   3.000
  B3-   -3.000
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
  Fe1   Fe3+   4 c 0.115 0.175 0.25 1.  0 d
  B1    B3-    4 c 0.7 -0.13 0.25 1.  0 d
_cod_database_code 1011336