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#$Date: 2014-07-11 17:35:18 +0300 (Fri, 11 Jul 2014) $
#$Revision: 120071 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/87/1008719.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_1008719
_chemical_name_systematic          'Neodymium iron boride hydride (2/14/1/1.04)'
_chemical_formula_structural       'Nd2 Fe14 B H1.04'
_chemical_formula_analytical       'Nd2 Fe14 B H'
_chemical_formula_sum            'B Fe14 H1.04 Nd2'
_[local]_cod_chemical_formula_sum_orig 'H1.04 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                     8.841
_cell_length_b                     8.841
_cell_length_c                     12.242
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       956.9
_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 0.1434(5) 0.1434(5) 0. 1.  0 d
  Nd2   Nd0    4 g 0.7298(5) 0.2702(5) 0. 1.  0 d
  Fe1   Fe0    4 c 0. 0.5 0. 1.  0 d
  Fe2   Fe0   16 k 0.7250(3) 0.0670(3) 0.3723(2) 1.  0 d
  Fe3   Fe0   16 k 0.4630(3) 0.1390(3) 0.3242(2) 1.  0 d
  Fe4   Fe0    8 j 0.1827(3) 0.1827(3) 0.2550(3) 1.  0 d
  Fe5   Fe0    8 j 0.4015(3) 0.4015(3) 0.2957(2) 1.  0 d
  Fe6   Fe0    4 e 0. 0. 0.3847(4) 1.  0 d
  B1    B0     4 f 0.3759(7) 0.3759(7) 0. 1.  0 d
  H1    H0     8 j 0.3988(13) 0.3988(13) 0.5683(10) 0.5  0 d
  H2    H0    16 k 0.436 0.2899 0.5945 0.01  0 d
_refine_ls_R_factor_all            0.04
_cod_database_code 1008719
_journal_paper_doi 10.1063/1.360720