#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:41:30 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179488 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/85/4338536.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_4338536
loop_
_publ_author_name
'Lin, Qisheng'
'Miller, Gordon J.'
'Corbett, John D.'
_publ_section_title
;
 Ordered BaAl4-Type Variants in the BaAuxSn4-x System: A Unified View on
 Their Phase Stabilities versus Valence Electron Counts.
;
_journal_issue                   12
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5875
_journal_page_last               5877
_journal_paper_doi               10.1021/ic402991d
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'Au2 Ba Sn2'
_chemical_formula_weight         768.65
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           129
_space_group_name_Hall           '-P 4a 2a'
_space_group_name_H-M_alt        'P 4/n m m'
_symmetry_space_group_name_Hall  '-P 4a 2a'
_symmetry_space_group_name_H-M   'P 4/n m m :2'
_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                90.00
_cell_formula_units_Z            2
_cell_length_a                   4.7935(6)
_cell_length_b                   4.7935(6)
_cell_length_c                   11.213(3)
_cell_measurement_temperature    273(2)
_cell_volume                     257.65(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0299
_diffrn_reflns_av_sigmaI/netI    0.0171
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            2145
_diffrn_reflns_theta_full        28.18
_diffrn_reflns_theta_max         28.18
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    73.642
_exptl_absorpt_correction_T_max  0.201
_exptl_absorpt_correction_T_min  0.120
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    9.908
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             628
_exptl_crystal_size_max          0.029
_exptl_crystal_size_mid          0.024
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.482
_refine_diff_density_min         -1.967
_refine_diff_density_rms         0.398
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_matrix_type           full
_refine_ls_number_parameters     14
_refine_ls_number_reflns         226
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0243
_refine_ls_R_factor_gt           0.0206
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0299P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0468
_refine_ls_wR_factor_ref         0.0482
_reflns_number_gt                205
_reflns_number_total             226
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic402991d_si_001.cif
_cod_data_source_block           p4nmm_BaAu2Sn2
_cod_depositor_comments
'Adding full bibliography for 4338527--4338537.cif.'
_cod_database_code               4338536
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y+1/2, x, z'
'y, -x+1/2, z'
'-x, y+1/2, -z'
'x+1/2, -y, -z'
'y+1/2, x+1/2, -z'
'-y, -x, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y-1/2, -x, -z'
'-y, x-1/2, -z'
'x, -y-1/2, z'
'-x-1/2, y, z'
'-y-1/2, -x-1/2, z'
'y, x, 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
Ba Ba 0.2500 0.2500 0.74427(7) 0.0126(2) Uani 1 8 d S
Au1 Au 0.2500 0.2500 0.13212(5) 0.0160(2) Uani 1 8 d S
Au2 Au 0.7500 0.2500 0.5000 0.0216(2) Uani 1 8 d S
Sn1 Sn 0.2500 0.2500 0.37560(9) 0.0166(3) Uani 1 8 d S
Sn2 Sn 0.7500 0.2500 0.0000 0.0118(3) Uani 1 8 d S
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 '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
Au2 Ba Au2 55.504(13) 9_656 1_455
Au2 Ba Au2 82.37(2) 9_656 9_666
Au2 Ba Au2 55.504(13) 1_455 9_666
Au2 Ba Au2 55.504(13) 9_656 .
Au2 Ba Au2 82.37(2) 1_455 .
Au2 Ba Au2 55.504(13) 9_666 .
Au2 Ba Sn1 44.743(13) 9_656 9_556
Au2 Ba Sn1 44.743(13) 1_455 9_556
Au2 Ba Sn1 98.94(2) 9_666 9_556
Au2 Ba Sn1 98.94(2) . 9_556
Au2 Ba Sn1 98.94(2) 9_656 9_666
Au2 Ba Sn1 98.94(2) 1_455 9_666
Au2 Ba Sn1 44.743(13) 9_666 9_666
Au2 Ba Sn1 44.743(13) . 9_666
Sn1 Ba Sn1 136.74(4) 9_556 9_666
Au2 Ba Sn1 98.94(2) 9_656 9_566
Au2 Ba Sn1 44.743(13) 1_455 9_566
Au2 Ba Sn1 44.743(13) 9_666 9_566
Au2 Ba Sn1 98.94(2) . 9_566
Sn1 Ba Sn1 82.190(14) 9_556 9_566
Sn1 Ba Sn1 82.190(14) 9_666 9_566
Au2 Ba Sn1 44.743(13) 9_656 9_656
Au2 Ba Sn1 98.94(2) 1_455 9_656
Au2 Ba Sn1 98.94(2) 9_666 9_656
Au2 Ba Sn1 44.743(13) . 9_656
Sn1 Ba Sn1 82.190(14) 9_556 9_656
Sn1 Ba Sn1 82.190(14) 9_666 9_656
Sn1 Ba Sn1 136.74(4) 9_566 9_656
Au2 Ba Au1 135.713(13) 9_656 9_666
Au2 Ba Au1 135.713(13) 1_455 9_666
Au2 Ba Au1 81.596(13) 9_666 9_666
Au2 Ba Au1 81.596(13) . 9_666
Sn1 Ba Au1 179.39(3) 9_556 9_666
Sn1 Ba Au1 43.87(2) 9_666 9_666
Sn1 Ba Au1 98.020(8) 9_566 9_666
Sn1 Ba Au1 98.020(8) 9_656 9_666
Au2 Ba Au1 81.595(13) 9_656 9_556
Au2 Ba Au1 81.595(13) 1_455 9_556
Au2 Ba Au1 135.712(13) 9_666 9_556
Au2 Ba Au1 135.712(13) . 9_556
Sn1 Ba Au1 43.87(2) 9_556 9_556
Sn1 Ba Au1 179.39(3) 9_666 9_556
Sn1 Ba Au1 98.020(8) 9_566 9_556
Sn1 Ba Au1 98.020(8) 9_656 9_556
Au1 Ba Au1 135.52(3) 9_666 9_556
Au2 Ba Au1 81.596(13) 9_656 9_656
Au2 Ba Au1 135.712(13) 1_455 9_656
Au2 Ba Au1 135.712(13) 9_666 9_656
Au2 Ba Au1 81.595(14) . 9_656
Sn1 Ba Au1 98.020(8) 9_556 9_656
Sn1 Ba Au1 98.020(8) 9_666 9_656
Sn1 Ba Au1 179.39(3) 9_566 9_656
Sn1 Ba Au1 43.87(2) 9_656 9_656
Au1 Ba Au1 81.763(11) 9_666 9_656
Au1 Ba Au1 81.763(11) 9_556 9_656
Au2 Ba Au1 135.712(13) 9_656 9_566
Au2 Ba Au1 81.596(13) 1_455 9_566
Au2 Ba Au1 81.595(14) 9_666 9_566
Au2 Ba Au1 135.712(13) . 9_566
Sn1 Ba Au1 98.020(8) 9_556 9_566
Sn1 Ba Au1 98.020(8) 9_666 9_566
Sn1 Ba Au1 43.87(2) 9_566 9_566
Sn1 Ba Au1 179.39(3) 9_656 9_566
Au1 Ba Au1 81.763(11) 9_666 9_566
Au1 Ba Au1 81.763(11) 9_556 9_566
Au1 Ba Au1 135.52(3) 9_656 9_566
Sn1 Au1 Sn2 121.722(12) . 9_655
Sn1 Au1 Sn2 121.722(12) . 1_455
Sn2 Au1 Sn2 73.951(11) 9_655 1_455
Sn1 Au1 Sn2 121.722(12) . 9_665
Sn2 Au1 Sn2 116.56(2) 9_655 9_665
Sn2 Au1 Sn2 73.951(11) 1_455 9_665
Sn1 Au1 Sn2 121.722(12) . .
Sn2 Au1 Sn2 73.951(11) 9_655 .
Sn2 Au1 Sn2 116.56(2) 1_455 .
Sn2 Au1 Sn2 73.951(11) 9_665 .
Sn1 Au1 Ba 67.760(15) . 9_666
Sn2 Au1 Ba 139.090(6) 9_655 9_666
Sn2 Au1 Ba 139.090(6) 1_455 9_666
Sn2 Au1 Ba 69.040(12) 9_665 9_666
Sn2 Au1 Ba 69.040(12) . 9_666
Sn1 Au1 Ba 67.760(15) . 9_556
Sn2 Au1 Ba 69.040(12) 9_655 9_556
Sn2 Au1 Ba 69.040(12) 1_455 9_556
Sn2 Au1 Ba 139.090(6) 9_665 9_556
Sn2 Au1 Ba 139.090(6) . 9_556
Ba Au1 Ba 135.52(3) 9_666 9_556
Sn1 Au1 Ba 67.760(15) . 9_656
Sn2 Au1 Ba 69.040(12) 9_655 9_656
Sn2 Au1 Ba 139.090(6) 1_455 9_656
Sn2 Au1 Ba 139.090(6) 9_665 9_656
Sn2 Au1 Ba 69.040(12) . 9_656
Ba Au1 Ba 81.764(11) 9_666 9_656
Ba Au1 Ba 81.764(11) 9_556 9_656
Sn1 Au1 Ba 67.760(15) . 9_566
Sn2 Au1 Ba 139.090(6) 9_655 9_566
Sn2 Au1 Ba 69.040(12) 1_455 9_566
Sn2 Au1 Ba 69.040(12) 9_665 9_566
Sn2 Au1 Ba 139.090(6) . 9_566
Ba Au1 Ba 81.764(11) 9_666 9_566
Ba Au1 Ba 81.764(11) 9_556 9_566
Ba Au1 Ba 135.52(3) 9_656 9_566
Sn1 Au2 Sn1 119.60(4) 9_666 9_656
Sn1 Au2 Sn1 104.656(18) 9_666 1_655
Sn1 Au2 Sn1 104.656(18) 9_656 1_655
Sn1 Au2 Sn1 104.656(18) 9_666 .
Sn1 Au2 Sn1 104.656(18) 9_656 .
Sn1 Au2 Sn1 119.60(4) 1_655 .
Sn1 Au2 Ba 67.757(15) 9_666 .
Sn1 Au2 Ba 67.757(15) 9_656 .
Sn1 Au2 Ba 161.39(2) 1_655 .
Sn1 Au2 Ba 79.01(2) . .
Sn1 Au2 Ba 161.39(2) 9_666 9_656
Sn1 Au2 Ba 79.01(2) 9_656 9_656
Sn1 Au2 Ba 67.756(15) 1_655 9_656
Sn1 Au2 Ba 67.756(15) . 9_656
Ba Au2 Ba 124.496(13) . 9_656
Sn1 Au2 Ba 67.756(15) 9_666 1_655
Sn1 Au2 Ba 67.756(15) 9_656 1_655
Sn1 Au2 Ba 79.01(2) 1_655 1_655
Sn1 Au2 Ba 161.39(2) . 1_655
Ba Au2 Ba 82.37(2) . 1_655
Ba Au2 Ba 124.496(13) 9_656 1_655
Sn1 Au2 Ba 79.01(2) 9_666 9_666
Sn1 Au2 Ba 161.39(2) 9_656 9_666
Sn1 Au2 Ba 67.756(15) 1_655 9_666
Sn1 Au2 Ba 67.756(15) . 9_666
Ba Au2 Ba 124.496(13) . 9_666
Ba Au2 Ba 82.37(2) 9_656 9_666
Ba Au2 Ba 124.496(13) 1_655 9_666
Au1 Sn1 Au2 120.20(2) . 9_666
Au1 Sn1 Au2 120.20(2) . .
Au2 Sn1 Au2 75.343(18) 9_666 .
Au1 Sn1 Au2 120.20(2) . 9_656
Au2 Sn1 Au2 119.60(4) 9_666 9_656
Au2 Sn1 Au2 75.343(18) . 9_656
Au1 Sn1 Au2 120.20(2) . 1_455
Au2 Sn1 Au2 75.343(18) 9_666 1_455
Au2 Sn1 Au2 119.60(4) . 1_455
Au2 Sn1 Au2 75.343(18) 9_656 1_455
Au1 Sn1 Ba 68.37(2) . 9_556
Au2 Sn1 Ba 138.897(8) 9_666 9_556
Au2 Sn1 Ba 138.897(8) . 9_556
Au2 Sn1 Ba 67.501(12) 9_656 9_556
Au2 Sn1 Ba 67.501(12) 1_455 9_556
Au1 Sn1 Ba 68.37(2) . 9_666
Au2 Sn1 Ba 67.501(12) 9_666 9_666
Au2 Sn1 Ba 67.501(12) . 9_666
Au2 Sn1 Ba 138.897(8) 9_656 9_666
Au2 Sn1 Ba 138.897(8) 1_455 9_666
Ba Sn1 Ba 136.74(4) 9_556 9_666
Au1 Sn1 Ba 68.37(2) . 9_566
Au2 Sn1 Ba 67.501(12) 9_666 9_566
Au2 Sn1 Ba 138.897(8) . 9_566
Au2 Sn1 Ba 138.897(8) 9_656 9_566
Au2 Sn1 Ba 67.501(12) 1_455 9_566
Ba Sn1 Ba 82.190(14) 9_556 9_566
Ba Sn1 Ba 82.190(14) 9_666 9_566
Au1 Sn1 Ba 68.37(2) . 9_656
Au2 Sn1 Ba 138.897(8) 9_666 9_656
Au2 Sn1 Ba 67.501(12) . 9_656
Au2 Sn1 Ba 67.501(12) 9_656 9_656
Au2 Sn1 Ba 138.897(8) 1_455 9_656
Ba Sn1 Ba 82.190(14) 9_556 9_656
Ba Sn1 Ba 82.190(14) 9_666 9_656
Ba Sn1 Ba 136.74(4) 9_566 9_656
Au1 Sn2 Au1 106.049(11) . 9_655
Au1 Sn2 Au1 116.56(2) . 1_655
Au1 Sn2 Au1 106.050(11) 9_655 1_655
Au1 Sn2 Au1 106.049(11) . 9_665
Au1 Sn2 Au1 116.56(2) 9_655 9_665
Au1 Sn2 Au1 106.049(11) 1_655 9_665
Au1 Sn2 Ba 81.832(19) . 1_554
Au1 Sn2 Ba 66.207(11) 9_655 1_554
Au1 Sn2 Ba 161.612(13) 1_655 1_554
Au1 Sn2 Ba 66.207(11) 9_665 1_554
Au1 Sn2 Ba 66.207(11) . 9_666
Au1 Sn2 Ba 161.612(13) 9_655 9_666
Au1 Sn2 Ba 66.207(11) 1_655 9_666
Au1 Sn2 Ba 81.833(19) 9_665 9_666
Ba Sn2 Ba 126.066(13) 1_554 9_666
Au1 Sn2 Ba 66.207(11) . 9_656
Au1 Sn2 Ba 81.833(19) 9_655 9_656
Au1 Sn2 Ba 66.207(11) 1_655 9_656
Au1 Sn2 Ba 161.612(13) 9_665 9_656
Ba Sn2 Ba 126.066(13) 1_554 9_656
Ba Sn2 Ba 79.78(2) 9_666 9_656
Au1 Sn2 Ba 161.611(13) . 1_654
Au1 Sn2 Ba 66.207(11) 9_655 1_654
Au1 Sn2 Ba 81.833(19) 1_655 1_654
Au1 Sn2 Ba 66.207(11) 9_665 1_654
Ba Sn2 Ba 79.78(2) 1_554 1_654
Ba Sn2 Ba 126.066(13) 9_666 1_654
Ba Sn2 Ba 126.066(13) 9_656 1_654
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ba Au2 3.6396(8) 9_656
Ba Au2 3.6396(8) 1_455
Ba Au2 3.6396(8) 9_666
Ba Au2 3.6396(8) .
Ba Sn1 3.6463(6) 9_556
Ba Sn1 3.6463(6) 9_666
Ba Sn1 3.6463(6) 9_566
Ba Sn1 3.6463(6) 9_656
Ba Au1 3.6620(6) 9_666
Ba Au1 3.6620(6) 9_556
Ba Au1 3.6620(6) 9_656
Ba Au1 3.6620(6) 9_566
Au1 Sn1 2.7301(15) .
Au1 Sn2 2.8177(4) 9_655
Au1 Sn2 2.8177(4) 1_455
Au1 Sn2 2.8177(4) 9_665
Au1 Sn2 2.8177(4) .
Au1 Ba 3.6620(6) 9_666
Au1 Ba 3.6620(6) 9_556
Au1 Ba 3.6620(6) 9_656
Au1 Ba 3.6620(6) 9_566
Au2 Sn1 2.7731(6) 9_666
Au2 Sn1 2.7731(6) 9_656
Au2 Sn1 2.7731(6) 1_655
Au2 Sn1 2.7731(6) .
Au2 Ba 3.6396(8) 9_656
Au2 Ba 3.6396(8) 1_655
Au2 Ba 3.6396(8) 9_666
Sn1 Au2 2.7731(6) 9_666
Sn1 Au2 2.7731(6) 9_656
Sn1 Au2 2.7731(6) 1_455
Sn1 Ba 3.6463(6) 9_556
Sn1 Ba 3.6463(7) 9_666
Sn1 Ba 3.6463(6) 9_566
Sn1 Ba 3.6463(6) 9_656
Sn2 Au1 2.8177(4) 9_655
Sn2 Au1 2.8177(4) 1_655
Sn2 Au1 2.8177(4) 9_665
Sn2 Ba 3.7373(8) 1_554
Sn2 Ba 3.7373(8) 9_666
Sn2 Ba 3.7373(8) 9_656
Sn2 Ba 3.7373(8) 1_654
