data_1008949
_chemical_name_systematic          'Yttrium iron boride deuteride (2/14/1/3.5)'
_chemical_formula_structural       'Y2 Fe14 B D3.47'
_chemical_formula_sum              'D3.47 B Fe14 Y2'
_publ_section_title
;
Structural and magnetic properties of RE2 Fe14 B H (D)x; RE=Y, Ce, Er
;
loop_
_publ_author_name
  'Dalmas=de=Reotier, P'
  'Fruchart, D'
  'Pontonnier, L'
  'Vaillant, F'
  'Wolfers, P'
  'Yaouanc, A'
  'Coey, J M D'
  'Fruchart, R'
  'L'Heritier, P'
_journal_name_full                 'Journal of the Less-Common Metals'
_journal_coden_ASTM                JCOMAH
_journal_volume                    129
_journal_year                      1987
_journal_page_first                133
_journal_page_last                 144
_cell_length_a                     8.880(1)
_cell_length_b                     8.88
_cell_length_c                     12.114(1)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       955.2
_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
  Y0     0.000
  Fe0    0.000
  B0     0.000
  D0     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
  Y1    Y0     4 f 0.157(7) 0.157 0. 1.  0 d
  Y2    Y0     4 g 0.735(8) -0.735 0. 1.  0 d
  Fe1   Fe0    4 c 0. 0.5 0. 1.  0 d
  Fe2   Fe0   16 k 0.723(5) 0.073(4) 0.362(5) 1.  0 d
  Fe3   Fe0   16 k 0.462(4) 0.143(4) 0.322(4) 1.  0 d
  Fe4   Fe0    8 j 0.188(5) 0.188 0.255(4) 1.  0 d
  Fe5   Fe0    8 j 0.401(4) 0.401 0.304(5) 1.  0 d
  Fe6   Fe0    4 e 0. 0. 0.382(7) 1.  0 d
  B1    B0     4 f 0.398(20) 0.398 0. 1.  0 d
  D1    D0     8 j 0.435 0.435 0.415 0.27  0 d
  D2    D0    16 k 0.405 0.28 0.4 0.5  0 d
  D3    D0    16 k 0.45 0.18 0.45 0.13  0 d
  D4    D0     4 e 0. 0. 0.11 0.41  0 d
_refine_ls_R_factor_all            0.093