#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1008721.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_1008721
_chemical_name_systematic          'Neodymium iron boride hydride (2/14/1/3.31)'
_chemical_formula_structural       'Nd2 Fe14 B H3.31'
_chemical_formula_analytical       'Nd2 Fe14 B H3'
_chemical_formula_sum            'B Fe14 H3.31 Nd2'
_[local]_cod_chemical_formula_sum_orig 'H3.31 B Fe14 Nd2'
_publ_section_title
;
Neutron-diffraction study of the insertion scheme of hydrogen in Nd2
Fe14 B
;
loop_
_publ_author_name
  'Isnard, O'
  'Yelon, W B'
  'Miraglia, S'
  'Fruchart, D'
_journal_name_full                 'Journal of Applied Physics'
_journal_coden_ASTM                JAPIAU
_journal_volume                    78
_journal_year                      1995
_journal_page_first                1892
_journal_page_last                 1898
_journal_issue                     3
_cell_length_a                     8.906
_cell_length_b                     8.906
_cell_length_c                     12.327
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       977.7
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P 42/m n m'
_symmetry_Int_Tables_number        136
_symmetry_cell_setting             tetragonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,z'
  '1/2+x,1/2-y,1/2+z'
  '1/2-x,1/2+y,1/2+z'
  '-x,-y,-z'
  'x,y,-z'
  '1/2-x,1/2+y,1/2-z'
  '1/2+x,1/2-y,1/2-z'
  'y,x,z'
  '-y,-x,z'
  '1/2-y,1/2+x,1/2+z'
  '1/2+y,1/2-x,1/2+z'
  '-y,-x,-z'
  'y,x,-z'
  '1/2+y,1/2-x,1/2-z'
  '1/2-y,1/2+x,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Nd0    0.000
  Fe0    0.000
  B0     0.000
  H0     0.000
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
  Nd1   Nd0    4 f 0.1453(5) 0.1453(5) 0. 1.  0 d
  Nd2   Nd0    4 g 0.7252(5) 0.2748(5) 0. 1.  0 d
  Fe1   Fe0    4 c 0. 0.5 0. 1.  0 d
  Fe2   Fe0   16 k 0.7254(3) 0.0676(3) 0.3712(2) 1.  0 d
  Fe3   Fe0   16 k 0.4632(3) 0.1380(3) 0.3236(2) 1.  0 d
  Fe4   Fe0    8 j 0.1816(3) 0.1816(3) 0.2548(3) 1.  0 d
  Fe5   Fe0    8 j 0.4003(3) 0.4003(3) 0.2938(2) 1.  0 d
  Fe6   Fe0    4 e 0. 0. 0.3841(4) 1.  0 d
  B1    B0     4 f 0.3767(7) 0.3767(7) 0. 1.  0 d
  H1    H0     8 j 0.3996(18) 0.3996(18) 0.5733(15) 0.39  0 d
  H2    H0    16 k 0.4380(18) 0.2970(18) 0.5982(10) 0.38  0 d
  H3    H0    16 k 0.4706(50) 0.179(5) 0.5369(30) 0.23  0 d
  H4    H0     4 e 0.5 0.5 0.6153(116) 0.09  0 d
_refine_ls_R_factor_all            0.038
_cod_database_code 1008721