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#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1008604.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_1008604
_chemical_name_systematic          'Thorium iron carbide hydride (2/17/0.6/4.3)'
_chemical_formula_structural       'Th2 Fe17 C0.624 H4.272'
_chemical_formula_sum              'H4.272 Fe17 Th2'
_publ_section_title
;
Structural study and magnetic characterization of Th~2~Fe~17~D~5~,
Th~2~Fe~17~C~x~H~5-x~ and Th~2~Fe~17~N~3~
;
loop_
_publ_author_name
  'Isnard, O'
  'Miraglia, S'
  'Soubeyroux, J L'
  'Fruchart, D'
  'Deportes, J'
  'Buschow, K H J'
_journal_name_full                 'Journal of Physics: Condensed Matter'
_journal_coden_ASTM                JCOMEL
_journal_volume                    5
_journal_year                      1993
_journal_page_first                5481
_journal_page_last                 5490
_cell_length_a                     8.7457
_cell_length_b                     8.7457
_cell_length_c                     12.65
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       837.9
_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
  Th0    0.000
  Fe0    0.000
  C0     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
  Th1   Th0    6 c 0. 0. 0.3379(10) 1.  0 d
  Fe1   Fe0    6 c 0. 0. 0.0979(7) 1.  0 d
  Fe2   Fe0    9 d 0.5 0. 0.5 1.  0 d
  Fe3   Fe0   18 f 0.2836(5) 0. 0. 1.  0 d
  Fe4   Fe0   18 h 0.5052(5) 0.4948(5) 0.1583(4) 1.  0 d
  C1    C0     9 e 0.5 0. 0. 0.208  0 d
  H1    H0     9 e 0.5 0. 0. 0.8  0 d
  H2    H0    18 g 0.888(3) 0. 0.5 0.312(12)  0 d
_refine_ls_R_factor_all            0.005