#------------------------------------------------------------------------------
#$Date: 2009-11-16 03:43:51 +0200 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1008678.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_1008678
_chemical_name_systematic          'Erbium iridium silicide (4/13/9)'
_chemical_formula_structural       'Er4 Ir13 Si9'
_chemical_formula_sum              'Er4 Ir13 Si9'
_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)
;
_space_group_IT_number           59
_symmetry_space_group_name_Hall  '-P 2c 2bc'
_symmetry_space_group_name_H-M   'P n m m :2'
_[local]_cod_cif_authors_sg_H-M  'P n m m Z'
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                     18.84799(300)
_cell_length_b                     10.918(2)
_cell_length_c                     3.9153(5)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       805.7
_cell_formula_units_Z              2
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'x,y,1/2-z'
  'x,1/2-y,z'
  'x,1/2-y,1/2-z'
  '-x,-y,-z'
  '-x,-y,1/2+z'
  '-x,1/2+y,-z'
  '-x,1/2+y,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Er3+   3.000
  Ir2+   1.846
  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
  Er1   Er3+   4 f 0.79224(7) 0.0592(1) 0.25 1.  0 d
  Er2   Er3+   2 b 0.4804(1) 0.75 0.25 1.  0 d
  Er3   Er3+   2 a 0.9784(1) 0.25 0.25 1.  0 d
  Ir1   Ir2+   4 f 0.66439(6) 0.0664(1) 0.75 1.  0 d
  Ir2   Ir2+   2 b 0.85797(9) 0.25 0.75 1.  0 d
  Ir3   Ir2+   2 a 0.65711(9) 0.25 0.25 1.  0 d
  Ir4   Ir2+   2 b 0.22752(9) 0.25 0.75 1.  0 d
  Ir5   Ir2+   4 f 0.46076(6) 0.0607(1) 0.25 1.  0 d
  Ir6   Ir2+   4 f 0.04654(6) 0.0496(1) 0.75 1.  0 d
  Ir7   Ir2+   4 f 0.85708(6) 0.8743(1) 0.75 1.  0 d
  Ir8   Ir2+   4 f 0.64473(6) 0.8777(1) 0.25 1.  0 d
  Si1   Si4-   2 a 0.6016(7) 0.75 0.75 1.  0 d
  Si2   Si4-   4 f 0.5844(4) 0.4304(8) 0.25 1.  0 d
  Si3   Si4-   4 f 0.9183(5) 0.0611(9) 0.75 1.  0 d
  Si4   Si4-   2 b 0.8975(7) 0.75 0.25 1.  0 d
  Si5   Si4-   4 f 0.2708(5) 0.3778(8) 0.25 1.  0 d
  Si6   Si4-   2 b 0.2666(6) 0.75 0.25 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
  Er1   0.0071(6) 0.0015(6) 0. 0.0104(6) 0. 0.0052(6)
  Er2   0.0073(8) 0. 0. 0.0076(8) 0. 0.0051(9)
  Er3   0.0061(8) 0. 0. 0.0085(8) 0. 0.0052(9)
  Ir1   0.0041(4) .0000(5) 0. 0.0060(5) 0. 0.0029(5)
  Ir2   0.0023(6) 0. 0. 0.0079(7) 0. 0.0195(9)
  Ir3   0.0052(7) 0. 0. 0.0058(7) 0. 0.0044(7)
  Ir4   0.0024(6) 0. 0. 0.0067(7) 0. 0.0032(8)
  Ir5   0.0018(5) 0.0002(5) 0. 0.0071(5) 0. 0.0042(5)
  Ir6   0.0041(4) -0.0013(5) 0. 0.0076(5) 0. 0.0028(5)
  Ir7   0.0031(4) -0.0010(4) 0. 0.0061(5) 0. 0.0028(5)
  Ir8   0.0043(4) .0000(5) 0. 0.0055(5) 0. 0.0044(5)
_refine_ls_R_factor_all            0.023