data_1008891
_chemical_name_systematic          'Cerium iron silicon deuteride (2/16/1/3.7)'
_chemical_formula_structural       'Ce2 Fe11 (Fe5 Si) D3.7'
_chemical_formula_analytical       'Ce2 Fe15.97 Si1.03 D4'
_chemical_formula_sum              'D3.7 Ce2 Fe16 Si'
_publ_section_title
;
Structural, magnetic and hydrogenation properties of R2 Fe17-x Six
alloys (R = rare earth element). I. Crystal structure behaviour of the
Ce2 Fe17-x Six Hy system (0<x<5,y<5)
;
loop_
_publ_author_name
  'Artigas, M'
  'Fruchart, D'
  'Isnard, O'
  'Miraglia, S'
  'Soubeyroux, J L'
_journal_name_full                 'Journal of Alloys Compd.'
_journal_coden_ASTM                JALCEU
_journal_volume                    270
_journal_year                      1998
_journal_page_first                28
_journal_page_last                 34
_cell_length_a                     8.605
_cell_length_b                     8.605
_cell_length_c                     12.563
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       805.6
_cell_formula_units_Z              3
_symmetry_space_group_name_H-M     'R -3 m H'
_symmetry_Int_Tables_number        166
_symmetry_cell_setting             trigonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-y,x-y,z'
  'y-x,-x,z'
  '-y,-x,z'
  'x,x-y,z'
  'y-x,y,z'
  '-x,-y,-z'
  'y,y-x,-z'
  'x-y,x,-z'
  'y,x,-z'
  '-x,y-x,-z'
  'x-y,-y,-z'
  '1/3+x,2/3+y,2/3+z'
  '2/3+x,1/3+y,1/3+z'
  '1/3-y,2/3+x-y,2/3+z'
  '2/3-y,1/3+x-y,1/3+z'
  '1/3-x+y,2/3-x,2/3+z'
  '2/3-x+y,1/3-x,1/3+z'
  '1/3-y,2/3-x,2/3+z'
  '2/3-y,1/3-x,1/3+z'
  '1/3+x,2/3+x-y,2/3+z'
  '2/3+x,1/3+x-y,1/3+z'
  '1/3-x+y,2/3+y,2/3+z'
  '2/3-x+y,1/3+y,1/3+z'
  '1/3-x,2/3-y,2/3-z'
  '2/3-x,1/3-y,1/3-z'
  '1/3+y,2/3-x+y,2/3-z'
  '2/3+y,1/3-x+y,1/3-z'
  '1/3+x-y,2/3+x,2/3-z'
  '2/3+x-y,1/3+x,1/3-z'
  '1/3+y,2/3+x,2/3-z'
  '2/3+y,1/3+x,1/3-z'
  '1/3-x,2/3-x+y,2/3-z'
  '2/3-x,1/3-x+y,1/3-z'
  '1/3+x-y,2/3-y,2/3-z'
  '2/3+x-y,1/3-y,1/3-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ce0    0.000
  Fe0    0.000
  Si0    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    6 c 0. 0. 0.337(1) 1.  0 d
  Fe1   Fe0    6 c 0. 0. 0.0962(4) 1.  0 d
  Fe2   Fe0   18 f 0.2866(3) 0. 0. 1.  0 d
  Fe3   Fe0    9 d 0.5 0. 0.5 1.  0 d
  Fe4   Fe0   18 h 0.5029(5) 0.4971(5) 0.1568(3) 0.833  0 d
  Si1   Si0   18 h 0.5029(5) 0.4971(5) 0.1568(3) 0.167  0 d
  D1    D0     9 e 0.5 0. 0. 0.740(17)  0 d
  D2    D0    18 g 0.897(2) 0. 0.5 0.247(10)  0 d
_refine_ls_R_factor_all            0.02