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#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/84/1008458.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_1008458
loop_
_publ_author_name
'Isnard, O'
'Miraglia, S'
'Soubeyroux, J L'
'Fruchart, D'
_publ_section_title
;
Neutron diffraction study of the structural and magnetic properties of
the R~2~Fe~17~H~x~(D~x~) ternary compounds (R=Ce,Nd and Ho)
;
_journal_coden_ASTM              JCOMAH
_journal_name_full               'Journal of the Less-Common Metals'
_journal_page_first              273
_journal_page_last               284
_journal_paper_doi               10.1016/0022-5088(90)90343-I
_journal_volume                  162
_journal_year                    1990
_chemical_formula_structural     'Nd2 Fe17 D4.55'
_chemical_formula_sum            'D4.55 Fe17 Nd2'
_chemical_name_systematic        'Neodymium iron deuteride (2/17/4.55)'
_space_group_IT_number           166
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   8.680(1)
_cell_length_b                   8.680(1)
_cell_length_c                   12.525(1)
_cell_volume                     817.2
_refine_ls_R_factor_all          0.036
_cod_original_sg_symbol_H-M      'R -3 m H'
_cod_database_code               1008458
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_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 6 c 0. 0. 0.340(1) 1. 0 d
Fe1 Fe0 6 c 0. 0. 0.096(1) 1. 0 d
Fe2 Fe0 9 d 0.5 0. 0.5 1. 0 d
Fe3 Fe0 18 f 0.2832(7) 0. 0. 1. 0 d
Fe4 Fe0 18 h 0.5040(7) -0.5040(7) 0.1567(7) 1. 0 d
D1 D0 9 e 0.5 0. 0. 0.860(24) 0 d
D2 D0 18 g 0.865(3) 0. 0.5 0.328(16) 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Nd0 0.000
Fe0 0.000
D0 0.000