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#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/80/1518050.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_1518050
loop_
_publ_author_name
'Higashi, I.'
'Lejay, P.'
'Chevalier, B.'
'Etourneau, J.'
'Hagenmuller, P.'
_publ_section_title
;
 Sructural investigation of YIr2Si2
;
_journal_name_full               'Revue de Chimie Minerale'
_journal_page_first              239
_journal_page_last               249
_journal_volume                  21
_journal_year                    1984
_chemical_formula_sum            'Ir2 Si2 Y'
_chemical_formula_weight         529.53
_space_group_IT_number           129
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      129
_symmetry_space_group_name_Hall  '-P 4a 2a'
_symmetry_space_group_name_H-M   'P 4/n m m :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.072
_cell_length_b                   4.072
_cell_length_c                   9.72
_cell_volume                     161.169
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    100.664
_exptl_crystal_density_diffrn    10.912
_exptl_crystal_F_000             442
_refine_ls_number_parameters     14
_refine_ls_number_reflns         149
_refine_ls_R_factor_gt           0.069
_cod_data_source_file            RCM-1984-21-239-249.cif
_cod_data_source_block           YIr2Si2
_cod_original_sg_symbol_H-M      'P 4/n m m'
_cod_database_code               1518050
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-y,x,z
3 1/2-x,1/2-y,z
4 y,1/2-x,z
5 1/2+x,-y,-z
6 1/2+y,1/2+x,-z
7 -x,1/2+y,-z
8 -y,-x,-z
9 -x,-y,-z
10 1/2+y,-x,-z
11 1/2+x,1/2+y,-z
12 -y,1/2+x,-z
13 1/2-x,y,z
14 1/2-y,1/2-x,z
15 x,1/2-y,z
16 y,x,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Ir1 Ir Uiso 0.75000 0.25000 0.00000 1.000 0.0005
Ir2 Ir Uiso 0.25000 0.25000 0.626(7) 1.000 0.0057
Y Y Uiso 0.25000 0.25000 0.2520(10) 1.000 0.0051
Si1 Si Uiso 0.75000 0.25000 0.50000 1.000 0.0118
Si2 Si Uiso 0.25000 0.25000 0.867(9) 1.000 0.0025
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ir Ir -1.4442 7.9887 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Si2 Ir1 Si2 115(3) 1_554 1_654 yes
Si1 Ir2 Si2 121.0(14) . . yes
Si1 Ir2 Si1 118(3) . 1_455 yes
Si1 Ir2 Si1 74.6(13) . 2_545 yes
Si1 Ir2 Si1 74.6(13) . 2_555 yes
Si1 Ir2 Si2 121.0(14) 1_455 . yes
Si1 Ir2 Si2 121.0(14) 2_545 . yes
Si1 Ir2 Si2 121.0(14) 2_555 . yes
Si1 Ir2 Si1 74.6(13) 1_455 2_545 yes
Si1 Ir2 Si1 74.6(13) 1_455 2_555 yes
Si1 Ir2 Si1 118(3) 2_545 2_555 yes
Si1 Y Si1 80.4(2) . 1_455 yes
Si1 Y Si1 54.29(14) . 2_545 yes
Si1 Y Si1 54.29(14) . 2_555 yes
Si1 Y Si1 54.29(14) 1_455 2_545 yes
Si1 Y Si1 54.29(14) 1_455 2_555 yes
Si1 Y Si1 80.4(2) 2_545 2_555 yes
Ir2 Si1 Y 80.8(14) . . yes
Ir2 Si1 Ir2 118(2) . 1_655 yes
Ir2 Si1 Y 161.2(14) . 1_655 yes
Ir2 Si1 Y 161.2(14) 1_655 . yes
Y Si1 Y 80.37(16) . 1_655 yes
Ir2 Si1 Y 80.8(14) 1_655 1_655 yes
Ir1 Si2 Ir2 122.4(18) 1_456 . yes
Ir1 Si2 Ir2 122.4(18) 1_556 . yes
Ir1 Si2 Ir2 122.4(18) 2_546 . yes
Ir1 Si2 Ir2 122.4(18) 2_556 . yes
Ir1 Si2 Ir1 115(4) 1_456 1_556 yes
Ir1 Si2 Ir1 73.3(17) 1_456 2_546 yes
Ir1 Si2 Ir1 73.3(17) 1_456 2_556 yes
Ir1 Si2 Ir1 73.3(17) 1_556 2_546 yes
Ir1 Si2 Ir1 73.3(17) 1_556 2_556 yes
Ir1 Si2 Ir1 115(4) 2_546 2_556 yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 Si2 2.41(5) 1_554 yes
Ir1 Si2 2.41(5) 1_654 yes
Ir2 Si1 2.38(4) . yes
Ir2 Si2 2.34(11) . yes
Ir2 Si1 2.38(4) 1_455 yes
Ir2 Si1 2.38(4) 2_545 yes
Ir2 Si1 2.38(4) 2_555 yes
Y Si1 3.155(7) . yes
Y Si1 3.155(7) 1_455 yes
Y Si1 3.155(7) 2_545 yes
Y Si1 3.155(7) 2_555 yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
Si2 Ir2 Si1 Y 180.00 no
