#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1008679.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_1008679
_chemical_name_systematic          'Cerium iridium silicide (1/3/2)'
_chemical_formula_structural       'Ce Ir3 Si2'
_chemical_formula_sum              'Ce Ir3 Si2'
_publ_section_title
;
Crystal structure and physical properties of new ternary silicides R4
T13 X9 (R, rare earth or uranium; T, rhodium or iridium; X, silicon or
germanium)
;
loop_
_publ_author_name
  'Verniere, A'
  'Lejay, P'
  'Bordet, P'
  'Chenavas, J'
  'Tholence, J L'
  'Boucherle, J X'
  'Keller, N'
_journal_name_full                 'Journal of Alloys Compd.'
_journal_coden_ASTM                JALCEU
_journal_volume                    218
_journal_year                      1995
_journal_page_first                197
_journal_page_last                 203
_cell_length_a                     7.1838(2)
_cell_length_b                     9.7373(3)
_cell_length_c                     5.6018(2)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       391.9
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'I m m a'
_symmetry_Int_Tables_number        74
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'x,-y,-z'
  'x,1/2+y,-z'
  'x,1/2-y,z'
  '-x,-y,-z'
  '-x,y,z'
  '-x,1/2-y,z'
  '-x,1/2+y,-z'
  '1/2+x,1/2+y,1/2+z'
  '1/2+x,1/2-y,1/2-z'
  '1/2+x,y,1/2-z'
  '1/2+x,-y,1/2+z'
  '1/2-x,1/2-y,1/2-z'
  '1/2-x,1/2+y,1/2+z'
  '1/2-x,-y,1/2+z'
  '1/2-x,y,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ce3+   3.000
  Ir2+   1.667
  Si4-  -4.000
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   Ce3+   4 e 0. 0.25 0.7201(5) 1.  0 d
  Ir1   Ir2+   8 f 0.2817(2) 0. 0. 1.  0 d
  Ir2   Ir2+   4 c 0.25 0.25 0.25 1.  0 d
  Si1   Si4-   8 h 0. 0.0749(7) 0.1956(6) 1.  0 d
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
  Ce1   0.0071(6) 0.0015(6) 0. 0.0104(6) 0. 0.0052(6)
  Ir1   0.0073(8) 0. 0. 0.0076(8) 0. 0.0051(9)
  Ir2   0.0061(8) 0. 0. 0.0085(8) 0. 0.0052(9)
  Si1   0.0041(4) .0000(5) 0. 0.0060(5) 0. 0.0029(5)
_refine_ls_R_factor_all            0.089
_cod_database_code 1008679