#------------------------------------------------------------------------------
#$Date: 2012-02-28 14:14:52 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35911 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/88/1008876.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_1008876
_chemical_name_systematic          'Lutetium iron hydride (1/2/3.3)'
_chemical_formula_structural       'Lu Fe2 H2.8'
_chemical_formula_analytical       'Lu Fe2 H3.3'
_chemical_formula_sum            'Fe2 H2.8 Lu'
_[local]_cod_chemical_formula_sum_orig 'H2.8 Fe2 Lu'
_publ_section_title
;
Structural and magnetic behavour of Lu Fe2 Hx
;
_space_group_IT_number           166
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_[local]_cod_cif_authors_sg_H-M  'R -3 m H'
loop_
_publ_author_name
  'Pontonnier, L'
  'Fruchart, D'
  'Soubeyroux, J L'
  'Triantafillidis, G'
  'Berthier, Y'
_journal_name_full                 'Journal of the Less-Common Metals'
_journal_coden_ASTM                JCOMAH
_journal_volume                    172
_journal_year                      1991
_journal_page_first                191
_journal_page_last                 197
_cell_length_a                     10.980(2)
_cell_length_b                     10.980(2)
_cell_length_c                     13.089(3)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       1366.6
_cell_formula_units_Z              24
_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
  Lu0    0.000
  Fe0    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
  Lu1   Lu0    6 c 0. 0. 0.41 1.  0 d
  Lu2   Lu0   18 h 0.16 -0.16 0.46 1.  0 d
  Fe1   Fe0    3 b 0. 0. 0.5 1.  0 d
  Fe2   Fe0    9 d 0.5 0. 0.5 1.  0 d
  Fe3   Fe0   18 f 0.8 0. 0. 1.  0 d
  Fe4   Fe0   18 h 0.91 -0.91 0.333 1.  0 d
  H1    H0    18 h 0.93 0.07 0.42 1.  0 d
  H2    H0    18 h 0.77 0.23 0.333 0.59  0 d
  H3    H0    36 i 0.25 0.03 0.89 1.  0 d
  H4    H0    36 i 0.14 0.11 0.48 0.06  0 d
_refine_ls_R_factor_all            0.065
_cod_database_code 1008876