#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://puma.ibt.lt/cod/cif/1/1008954.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_1008954
_chemical_name_systematic          'Cerium iron boride deuteride (2/14/1/3.7)'
_chemical_formula_structural       'Ce2 Fe14 B D3.7'
_chemical_formula_sum              'D3.7 B Ce2 Fe14'
_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                     8.922
_cell_length_b                     8.922
_cell_length_c                     12.243
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       974.6
_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
  Ce0    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
  Ce1   Ce0    4 f 0.14(2) 0.14 0. 1.  0 d
  Ce2   Ce0    4 g 0.765(15) -0.765 0. 1.  0 d
  Fe1   Fe0    4 c 0. 0.5 0. 1.  0 d
  Fe2   Fe0   16 k 0.727(2) 0.083(2) 0.364(5) 1.  0 d
  Fe3   Fe0   16 k 0.456(9) 0.135(3) 0.307(4) 1.  0 d
  Fe4   Fe0    8 j 0.183(7) 0.183 0.251(5) 1.  0 d
  Fe5   Fe0    8 j 0.414(3) 0.414 0.28(1) 1.  0 d
  Fe6   Fe0    4 e 0. 0. 0.372(4) 1.  0 d
  B1    B0     4 f 0.375(2) 0.375 0. 1.  0 d
  D1    D0     8 j 0.413 0.413 0.412 0.33  0 d
  D2    D0    16 k 0.446 0.266 0.39 0.5  0 d
  D3    D0    16 k 0.475 0.18 0.45 0.13  0 d
  D4    D0     4 e 0. 0. 0.151 0.5  0 d
_refine_ls_R_factor_all            0.055
