#------------------------------------------------------------------------------
#$Date: 2016-03-21 18:43:46 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178821 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/75/4107510.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_4107510
loop_
_publ_author_name
'Motoharu Imai'
'Akira Sato'
'Takeshi Aoyagi'
'Takashi Kimura'
'Yoshitaka Matsushita'
'Naohito Tsujii'
_publ_section_title
;
 Superconductivity in the AlB2-Type Ternary Rare-Earth Silicide
 YbGa1.1Si0.9
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2886
_journal_page_last               2887
_journal_paper_doi               10.1021/ja077669r
_journal_volume                  130
_journal_year                    2008
_chemical_formula_analytical     'Yb0.98 Ga1.15 Si0.87'
_chemical_formula_moiety         'Yb0.5, Ga0.563(16) Si0.437'
_chemical_formula_structural     'Yb0.5 Ga0.563(16) Si0.437'
_chemical_formula_sum            'Ga1.13 Si0.87 Yb'
_chemical_formula_weight         276.09
_chemical_name_common            'Ytterbium gallium silicide'
_chemical_name_systematic
;
 Ytterbium gallium silicon
;
_space_group_IT_number           191
_symmetry_space_group_name_Hall  '-P 6 2'
_symmetry_space_group_name_H-M   'P 6/m m m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            1
_cell_length_a                   4.1275(3)
_cell_length_b                   4.1275(3)
_cell_length_c                   4.2357(4)
_cell_measurement_reflns_used    998
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      40.05
_cell_measurement_theta_min      4.81
_cell_volume                     62.493(9)
_computing_cell_refinement       'SAINT-Plus-NT(Bruker, 1999)'
_computing_data_collection       'SMART-NT(Bruker, 1999)'
_computing_data_reduction        'SAINT-Plus-NT(Bruker, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0495
_diffrn_reflns_av_sigmaI/netI    0.0231
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            1031
_diffrn_reflns_theta_full        40.35
_diffrn_reflns_theta_max         40.35
_diffrn_reflns_theta_min         4.81
_exptl_absorpt_coefficient_mu    49.179
_exptl_absorpt_correction_T_max  0.086166
_exptl_absorpt_correction_T_min  0.02381
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 1999)'
_exptl_crystal_colour            Silver
_exptl_crystal_density_diffrn    7.336
_exptl_crystal_description       Chunk
_exptl_crystal_F_000             117
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.828
_refine_diff_density_min         -1.527
_refine_diff_density_rms         0.438
_refine_ls_extinction_coef       0.15(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.160
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     7
_refine_ls_number_reflns         109
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.160
_refine_ls_R_factor_all          0.0249
_refine_ls_R_factor_gt           0.0249
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0381P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0589
_refine_ls_wR_factor_ref         0.0589
_reflns_number_gt                109
_reflns_number_total             109
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja077669r-file003.cif
_cod_data_source_block           ygs2
_cod_database_code               4107510
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z'
'y, -x+y, z'
'x-y, x, z'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'-y, -x, -z'
'-x+y, y, -z'
'x, x-y, -z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z'
'-y, x-y, -z'
'-x+y, -x, -z'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'y, x, z'
'x-y, -y, z'
'-x, -x+y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Yb Yb 0.0000 0.0000 0.0000 0.0142(3) Uani 1 24 d S
Ga Ga 0.3333333 0.6666667 0.5000 0.0227(6) Uani 0.563(16) 12 d SP
Si Si 0.3333333 0.6666667 0.5000 0.0227(6) Uani 0.437(16) 12 d SP
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Yb 0.0163(3) 0.0163(3) 0.0098(3) 0.000 0.000 0.00817(15)
Ga 0.0125(6) 0.0125(6) 0.0429(12) 0.000 0.000 0.0063(3)
Si 0.0125(6) 0.0125(6) 0.0429(12) 0.000 0.000 0.0063(3)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.3850 5.5486 '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
Si Yb Ga 43.892(2) 13_666 .
Si Yb Si 136.108(2) 13_666 13
Ga Yb Si 180.0 . 13
Si Yb Si 180.0 13_666 1_444
Ga Yb Si 136.108(2) . 1_444
Si Yb Si 43.892(2) 13 1_444
Si Yb Ga 0.0 13_666 13_666
Ga Yb Ga 43.892(2) . 13_666
Si Yb Ga 136.108(2) 13 13_666
Si Yb Ga 180.0 1_444 13_666
Si Yb Ga 136.108(2) 13_666 13
Ga Yb Ga 180.0 . 13
Si Yb Ga 0.0 13 13
Si Yb Ga 43.892(2) 1_444 13
Ga Yb Ga 136.108(2) 13_666 13
Si Yb Ga 180.0 13_666 1_444
Ga Yb Ga 136.108(2) . 1_444
Si Yb Ga 43.892(2) 13 1_444
Si Yb Ga 0.0 1_444 1_444
Ga Yb Ga 180.0 13_666 1_444
Ga Yb Ga 43.892(2) 13 1_444
Si Yb Si 80.681(5) 13_666 13_566
Ga Yb Si 43.892(2) . 13_566
Si Yb Si 136.108(2) 13 13_566
Si Yb Si 99.319(5) 1_444 13_566
Ga Yb Si 80.681(5) 13_666 13_566
Ga Yb Si 136.108(2) 13 13_566
Ga Yb Si 99.319(5) 1_444 13_566
Si Yb Si 136.108(2) 13_666 13_565
Ga Yb Si 99.319(5) . 13_565
Si Yb Si 80.681(5) 13 13_565
Si Yb Si 43.892(2) 1_444 13_565
Ga Yb Si 136.108(2) 13_666 13_565
Ga Yb Si 80.681(5) 13 13_565
Ga Yb Si 43.892(2) 1_444 13_565
Si Yb Si 83.257(7) 13_566 13_565
Si Yb Si 43.892(2) 13_666 1_545
Ga Yb Si 80.681(5) . 1_545
Si Yb Si 99.319(5) 13 1_545
Si Yb Si 136.108(2) 1_444 1_545
Ga Yb Si 43.892(2) 13_666 1_545
Ga Yb Si 99.319(5) 13 1_545
Ga Yb Si 136.108(2) 1_444 1_545
Si Yb Si 96.743(7) 13_566 1_545
Si Yb Si 180.0 13_565 1_545
Si Yb Si 99.319(5) 13_666 1_544
Ga Yb Si 136.108(2) . 1_544
Si Yb Si 43.892(2) 13 1_544
Si Yb Si 80.681(5) 1_444 1_544
Ga Yb Si 99.319(5) 13_666 1_544
Ga Yb Si 43.892(2) 13 1_544
Ga Yb Si 80.681(5) 1_444 1_544
Si Yb Si 180.0 13_566 1_544
Si Yb Si 96.743(7) 13_565 1_544
Si Yb Si 83.257(7) 1_545 1_544
Si Ga Si 120.0 13_676 13_566
Si Ga Ga 0.0 13_676 13_676
Si Ga Ga 120.0 13_566 13_676
Si Ga Ga 120.0 13_676 13_566
Si Ga Ga 0.0 13_566 13_566
Ga Ga Ga 120.0 13_676 13_566
Si Ga Si 120.0 13_676 13_666
Si Ga Si 120.0 13_566 13_666
Ga Ga Si 120.0 13_676 13_666
Ga Ga Si 120.0 13_566 13_666
Si Ga Ga 120.0 13_676 13_666
Si Ga Ga 120.0 13_566 13_666
Ga Ga Ga 120.0 13_676 13_666
Ga Ga Ga 120.0 13_566 13_666
Si Ga Ga 0.0 13_666 13_666
Si Ga Yb 138.372(3) 13_676 .
Si Ga Yb 68.054(1) 13_566 .
Ga Ga Yb 138.372(3) 13_676 .
Ga Ga Yb 68.054(1) 13_566 .
Si Ga Yb 68.054(1) 13_666 .
Ga Ga Yb 68.054(1) 13_666 .
Si Ga Yb 68.054(1) 13_676 1_666
Si Ga Yb 138.372(3) 13_566 1_666
Ga Ga Yb 68.054(1) 13_676 1_666
Ga Ga Yb 138.372(3) 13_566 1_666
Si Ga Yb 68.054(1) 13_666 1_666
Ga Ga Yb 68.054(1) 13_666 1_666
Yb Ga Yb 136.108(2) . 1_666
Si Ga Yb 68.054(1) 13_676 1_566
Si Ga Yb 68.054(1) 13_566 1_566
Ga Ga Yb 68.054(1) 13_676 1_566
Ga Ga Yb 68.054(1) 13_566 1_566
Si Ga Yb 138.372(3) 13_666 1_566
Ga Ga Yb 138.372(3) 13_666 1_566
Yb Ga Yb 136.108(2) . 1_566
Yb Ga Yb 80.681(5) 1_666 1_566
Si Ga Yb 68.054(1) 13_676 1_565
Si Ga Yb 68.054(1) 13_566 1_565
Ga Ga Yb 68.054(1) 13_676 1_565
Ga Ga Yb 68.054(1) 13_566 1_565
Si Ga Yb 138.372(3) 13_666 1_565
Ga Ga Yb 138.372(3) 13_666 1_565
Yb Ga Yb 80.681(5) . 1_565
Yb Ga Yb 136.108(2) 1_666 1_565
Yb Ga Yb 83.257(7) 1_566 1_565
Si Ga Yb 138.372(3) 13_676 1_556
Si Ga Yb 68.054(1) 13_566 1_556
Ga Ga Yb 138.372(3) 13_676 1_556
Ga Ga Yb 68.054(1) 13_566 1_556
Si Ga Yb 68.054(1) 13_666 1_556
Ga Ga Yb 68.054(1) 13_666 1_556
Yb Ga Yb 83.257(7) . 1_556
Yb Ga Yb 80.681(5) 1_666 1_556
Yb Ga Yb 80.681(5) 1_566 1_556
Yb Ga Yb 136.108(2) 1_565 1_556
Si Ga Yb 68.054(1) 13_676 1_665
Si Ga Yb 138.372(3) 13_566 1_665
Ga Ga Yb 68.054(1) 13_676 1_665
Ga Ga Yb 138.372(3) 13_566 1_665
Si Ga Yb 68.054(1) 13_666 1_665
Ga Ga Yb 68.054(1) 13_666 1_665
Yb Ga Yb 80.681(5) . 1_665
Yb Ga Yb 83.257(7) 1_666 1_665
Yb Ga Yb 136.108(3) 1_566 1_665
Yb Ga Yb 80.681(5) 1_565 1_665
Yb Ga Yb 136.108(2) 1_556 1_665
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Yb Si 3.18811(19) 13_666
Yb Ga 3.18811(18) .
Yb Si 3.18811(18) 13
Yb Si 3.18811(19) 1_444
Yb Ga 3.18811(19) 13_666
Yb Ga 3.18811(18) 13
Yb Ga 3.18811(19) 1_444
Yb Si 3.18811(18) 13_566
Yb Si 3.18811(19) 13_565
Yb Si 3.18811(19) 1_545
Yb Si 3.18811(18) 1_544
Ga Si 2.38301(18) 13_676
Ga Si 2.38301(17) 13_566
Ga Ga 2.38301(18) 13_676
Ga Ga 2.38301(17) 13_566
Ga Si 2.38301(17) 13_666
Ga Ga 2.38301(17) 13_666
Ga Yb 3.18811(19) 1_666
Ga Yb 3.18811(18) 1_566
Ga Yb 3.18811(19) 1_565
Ga Yb 3.18811(18) 1_556
Ga Yb 3.18811(19) 1_665
