 
data_bani4sb6sn6_100k
 
_audit_creation_method            SHELXL-2013
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'Ba1.98 Ni8 Sb12.24 Sn11.76' 
_chemical_formula_weight          3627.63

loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'Ba'  'Ba'  -0.3244   2.2819
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Ni'  'Ni'   0.3393   1.1124
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Sb'  'Sb'  -0.5866   1.5461
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Sn'  'Sn'  -0.6537   1.4246
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_space_group_crystal_system       cubic
_space_group_IT_number            204
_space_group_name_H-M_alt         'I m -3'
_space_group_name_Hall            '-I 2 2 3'
 
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
 
loop_
 _space_group_symop_operation_xyz
 'x, y, z'
 '-x, -y, z'
 '-x, y, -z'
 'x, -y, -z'
 'z, x, y'
 'z, -x, -y'
 '-z, -x, y'
 '-z, x, -y'
 'y, z, x'
 '-y, z, -x'
 'y, -z, -x'
 '-y, -z, x'
 'x+1/2, 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+1/2, -y+1/2, -z+1/2'
 'z+1/2, x+1/2, 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+1/2, -y+1/2'
 '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+1/2'
 '-y+1/2, -z+1/2, x+1/2'
 '-x, -y, -z'
 'x, y, -z'
 'x, -y, z'
 '-x, y, z'
 '-z, -x, -y'
 '-z, x, y'
 'z, x, -y'
 'z, -x, y'
 '-y, -z, -x'
 'y, -z, x'
 '-y, z, x'
 'y, z, -x'
 '-x+1/2, -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+1/2, y+1/2, z+1/2'
 '-z+1/2, -x+1/2, -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+1/2, y+1/2'
 '-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+1/2'
 'y+1/2, z+1/2, -x+1/2'
 
_cell_length_a                    9.1854(2)
_cell_length_b                    9.1854(2)
_cell_length_c                    9.1854(2)
_cell_angle_alpha                 90
_cell_angle_beta                  90
_cell_angle_gamma                 90
_cell_volume                      774.99(5)
_cell_formula_units_Z             1
_cell_measurement_temperature     100(2)
_cell_measurement_reflns_used     ? 
_cell_measurement_theta_min       ? 
_cell_measurement_theta_max       ? 
 
_exptl_crystal_description        ? 
_exptl_crystal_colour             ? 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_method     ?              
_exptl_crystal_density_diffrn     7.773          
_exptl_crystal_F_000              1547
_exptl_transmission_factor_min    ?                                             
_exptl_transmission_factor_max    ?                                             
_exptl_crystal_size_max           0.100
_exptl_crystal_size_mid           0.070
_exptl_crystal_size_min           0.040
_exptl_absorpt_coefficient_mu     26.910
_shelx_estimated_absorpt_T_min    0.174
_shelx_estimated_absorpt_T_max    0.412
_exptl_absorpt_correction_type    ? 
_exptl_absorpt_correction_T_min   ? 
_exptl_absorpt_correction_T_max   ? 
_exptl_absorpt_process_details    ? 
 
_exptl_special_details
;
 ?
;
 
_diffrn_ambient_temperature       100(2)
_diffrn_radiation_wavelength      0.71069
_diffrn_radiation_type            MoK\a
_diffrn_source                    ?                       
_diffrn_measurement_device_type   ? 
_diffrn_measurement_method        ? 
_diffrn_detector_area_resol_mean  ? 
_diffrn_reflns_number             621
_diffrn_reflns_av_unetI/netI      0.0124
_diffrn_reflns_av_R_equivalents   0.0112
_diffrn_reflns_limit_h_min        -14
_diffrn_reflns_limit_h_max        15
_diffrn_reflns_limit_k_min        -10
_diffrn_reflns_limit_k_max        10
_diffrn_reflns_limit_l_min        -10
_diffrn_reflns_limit_l_max        10
_diffrn_reflns_theta_min          3.136
_diffrn_reflns_theta_max          36.283
_diffrn_reflns_theta_full         25.240
_diffrn_measured_fraction_theta_max   0.978
_diffrn_measured_fraction_theta_full  0.993
_diffrn_reflns_Laue_measured_fraction_max    0.978
_diffrn_reflns_Laue_measured_fraction_full   0.993
_diffrn_reflns_point_group_measured_fraction_max   0.978
_diffrn_reflns_point_group_measured_fraction_full  0.993
_reflns_number_total              359
_reflns_number_gt                 354
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_max      .
_reflns_Friedel_fraction_full     .
 
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
 
_computing_data_collection        ?
_computing_cell_refinement        ?
_computing_data_reduction         ?
_computing_structure_solution     ?
_computing_structure_refinement   'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics     ?
_computing_publication_material   ?
 
_refine_special_details
;
 ?
;
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.0117P)²+6.6050P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary      ?
_atom_sites_solution_secondary    ?
_atom_sites_solution_hydrogens    .
_refine_ls_hydrogen_treatment     undef
_refine_ls_extinction_method      SHELXL
_refine_ls_extinction_coef        0.00217(10)
_refine_ls_extinction_expression
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
_refine_ls_number_reflns          359
_refine_ls_number_parameters      12
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0176
_refine_ls_R_factor_gt            0.0172
_refine_ls_wR_factor_ref          0.0414
_refine_ls_wR_factor_gt           0.0413
_refine_ls_goodness_of_fit_ref    1.422
_refine_ls_restrained_S_all       1.422
_refine_ls_shift/su_max           0.052
_refine_ls_shift/su_mean          0.012
 
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_site_symmetry_order  
 _atom_site_calc_flag
 _atom_site_refinement_flags_posn
 _atom_site_refinement_flags_adp
 _atom_site_refinement_flags_occupancy
 _atom_site_disorder_assembly
 _atom_site_disorder_group
Ba1 Ba 0.0000 0.0000 0.0000 0.0030(2) Uani 0.989(5) 24 d S T P . .
Ni1 Ni 0.2500 0.2500 0.2500 0.00321(15) Uani 1 6 d S T P . .
Sb1 Sb 0.0000 0.16241(2) 0.34238(2) 0.00292(9) Uani 0.51 2 d S T P . .
Sn1 Sn 0.0000 0.16241(2) 0.34238(2) 0.00292(9) Uani 0.49 2 d S T P . .
 
 
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
 
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
Ba1 Sn1 3.4807(2) 33 ?
Ba1 Sn1 3.4807(2) 9 ?
Ba1 Sn1 3.4807(2) 29 ?
Ba1 Sn1 3.4807(2) 5 ?
Ba1 Sb1 3.4807(2) 33 ?
Ba1 Sb1 3.4807(2) 9 ?
Ba1 Sb1 3.4807(2) 5 ?
Ba1 Sb1 3.4807(2) 29 ?
Ba1 Sb1 3.4807(2) 25 ?
Ba1 Sn1 3.4807(2) 25 ?
Ba1 Sn1 3.4807(2) 34 ?
Ba1 Sn1 3.4807(2) 10 ?
Ni1 Sb1 2.57692(12) . ?
Ni1 Sn1 2.57693(12) 45 ?
Ni1 Sb1 2.57693(12) 37 ?
Ni1 Sb1 2.57693(12) 5 ?
Ni1 Sb1 2.57693(12) 41 ?
Ni1 Sb1 2.57693(12) 9 ?
Ni1 Sb1 2.57693(12) 45 ?
Ni1 Sn1 2.57693(12) 37 ?
Ni1 Sn1 2.57693(12) 5 ?
Ni1 Sn1 2.57693(12) 41 ?
Ni1 Sn1 2.57693(12) 9 ?
Sb1 Ni1 2.57692(12) 16_455 ?
Sb1 Sn1 2.8957(4) 26_556 ?
Sb1 Sb1 2.8957(4) 26_556 ?
Sb1 Sn1 2.9836(4) 2 ?
Sb1 Sb1 2.9836(4) 2 ?
 
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
Sn1 Ba1 Sn1 180.0 33 9 ?
Sn1 Ba1 Sn1 67.218(3) 33 29 ?
Sn1 Ba1 Sn1 112.782(3) 9 29 ?
Sn1 Ba1 Sn1 112.782(3) 33 5 ?
Sn1 Ba1 Sn1 67.218(3) 9 5 ?
Sn1 Ba1 Sn1 180.0 29 5 ?
Sn1 Ba1 Sb1 0.000(3) 33 33 ?
Sn1 Ba1 Sb1 180.0 9 33 ?
Sn1 Ba1 Sb1 67.218(3) 29 33 ?
Sn1 Ba1 Sb1 112.782(3) 5 33 ?
Sn1 Ba1 Sb1 180.0 33 9 ?
Sn1 Ba1 Sb1 0.000(3) 9 9 ?
Sn1 Ba1 Sb1 112.782(3) 29 9 ?
Sn1 Ba1 Sb1 67.218(3) 5 9 ?
Sb1 Ba1 Sb1 180.0 33 9 ?
Sn1 Ba1 Sb1 112.782(3) 33 5 ?
Sn1 Ba1 Sb1 67.218(3) 9 5 ?
Sn1 Ba1 Sb1 180.0 29 5 ?
Sn1 Ba1 Sb1 0.000(7) 5 5 ?
Sb1 Ba1 Sb1 112.782(3) 33 5 ?
Sb1 Ba1 Sb1 67.218(3) 9 5 ?
Sn1 Ba1 Sb1 67.218(3) 33 29 ?
Sn1 Ba1 Sb1 112.782(3) 9 29 ?
Sn1 Ba1 Sb1 0.000(7) 29 29 ?
Sn1 Ba1 Sb1 180.0 5 29 ?
Sb1 Ba1 Sb1 67.218(3) 33 29 ?
Sb1 Ba1 Sb1 112.782(3) 9 29 ?
Sb1 Ba1 Sb1 180.0 5 29 ?
Sn1 Ba1 Sb1 67.218(3) 33 25 ?
Sn1 Ba1 Sb1 112.782(3) 9 25 ?
Sn1 Ba1 Sb1 67.218(3) 29 25 ?
Sn1 Ba1 Sb1 112.782(3) 5 25 ?
Sb1 Ba1 Sb1 67.218(3) 33 25 ?
Sb1 Ba1 Sb1 112.782(3) 9 25 ?
Sb1 Ba1 Sb1 112.782(3) 5 25 ?
Sb1 Ba1 Sb1 67.218(3) 29 25 ?
Sn1 Ba1 Sn1 67.218(3) 33 25 ?
Sn1 Ba1 Sn1 112.782(3) 9 25 ?
Sn1 Ba1 Sn1 67.218(3) 29 25 ?
Sn1 Ba1 Sn1 112.782(3) 5 25 ?
Sb1 Ba1 Sn1 67.218(3) 33 25 ?
Sb1 Ba1 Sn1 112.782(3) 9 25 ?
Sb1 Ba1 Sn1 112.782(3) 5 25 ?
Sb1 Ba1 Sn1 67.218(3) 29 25 ?
Sb1 Ba1 Sn1 0.000(3) 25 25 ?
Sn1 Ba1 Sn1 50.755(7) 33 34 ?
Sn1 Ba1 Sn1 129.245(7) 9 34 ?
Sn1 Ba1 Sn1 112.782(3) 29 34 ?
Sn1 Ba1 Sn1 67.218(3) 5 34 ?
Sb1 Ba1 Sn1 50.755(7) 33 34 ?
Sb1 Ba1 Sn1 129.245(7) 9 34 ?
Sb1 Ba1 Sn1 67.218(3) 5 34 ?
Sb1 Ba1 Sn1 112.782(3) 29 34 ?
Sb1 Ba1 Sn1 67.218(3) 25 34 ?
Sn1 Ba1 Sn1 67.218(3) 25 34 ?
Sn1 Ba1 Sn1 129.245(7) 33 10 ?
Sn1 Ba1 Sn1 50.755(7) 9 10 ?
Sn1 Ba1 Sn1 67.218(3) 29 10 ?
Sn1 Ba1 Sn1 112.782(3) 5 10 ?
Sb1 Ba1 Sn1 129.245(7) 33 10 ?
Sb1 Ba1 Sn1 50.755(7) 9 10 ?
Sb1 Ba1 Sn1 112.782(3) 5 10 ?
Sb1 Ba1 Sn1 67.218(3) 29 10 ?
Sb1 Ba1 Sn1 112.782(3) 25 10 ?
Sn1 Ba1 Sn1 112.782(3) 25 10 ?
Sn1 Ba1 Sn1 180.0 34 10 ?
Sb1 Ni1 Sn1 83.223(6) . 45 ?
Sb1 Ni1 Sb1 180.0 . 37 ?
Sn1 Ni1 Sb1 96.777(6) 45 37 ?
Sb1 Ni1 Sb1 96.777(6) . 5 ?
Sn1 Ni1 Sb1 83.223(6) 45 5 ?
Sb1 Ni1 Sb1 83.223(6) 37 5 ?
Sb1 Ni1 Sb1 83.223(6) . 41 ?
Sn1 Ni1 Sb1 96.777(6) 45 41 ?
Sb1 Ni1 Sb1 96.777(6) 37 41 ?
Sb1 Ni1 Sb1 180.0 5 41 ?
Sb1 Ni1 Sb1 96.777(6) . 9 ?
Sn1 Ni1 Sb1 180.0 45 9 ?
Sb1 Ni1 Sb1 83.223(6) 37 9 ?
Sb1 Ni1 Sb1 96.777(6) 5 9 ?
Sb1 Ni1 Sb1 83.223(6) 41 9 ?
Sb1 Ni1 Sb1 83.223(6) . 45 ?
Sn1 Ni1 Sb1 0.000(9) 45 45 ?
Sb1 Ni1 Sb1 96.777(6) 37 45 ?
Sb1 Ni1 Sb1 83.223(6) 5 45 ?
Sb1 Ni1 Sb1 96.777(6) 41 45 ?
Sb1 Ni1 Sb1 180.0 9 45 ?
Sb1 Ni1 Sn1 180.0 . 37 ?
Sn1 Ni1 Sn1 96.777(6) 45 37 ?
Sb1 Ni1 Sn1 0.000(13) 37 37 ?
Sb1 Ni1 Sn1 83.223(6) 5 37 ?
Sb1 Ni1 Sn1 96.777(6) 41 37 ?
Sb1 Ni1 Sn1 83.223(6) 9 37 ?
Sb1 Ni1 Sn1 96.777(6) 45 37 ?
Sb1 Ni1 Sn1 96.777(6) . 5 ?
Sn1 Ni1 Sn1 83.223(6) 45 5 ?
Sb1 Ni1 Sn1 83.223(6) 37 5 ?
Sb1 Ni1 Sn1 0.000(9) 5 5 ?
Sb1 Ni1 Sn1 180.0 41 5 ?
Sb1 Ni1 Sn1 96.777(6) 9 5 ?
Sb1 Ni1 Sn1 83.223(6) 45 5 ?
Sn1 Ni1 Sn1 83.223(6) 37 5 ?
Sb1 Ni1 Sn1 83.223(6) . 41 ?
Sn1 Ni1 Sn1 96.777(6) 45 41 ?
Sb1 Ni1 Sn1 96.777(6) 37 41 ?
Sb1 Ni1 Sn1 180.0 5 41 ?
Sb1 Ni1 Sn1 0.000(13) 41 41 ?
Sb1 Ni1 Sn1 83.223(6) 9 41 ?
Sb1 Ni1 Sn1 96.777(6) 45 41 ?
Sn1 Ni1 Sn1 96.777(6) 37 41 ?
Sn1 Ni1 Sn1 180.0 5 41 ?
Sb1 Ni1 Sn1 96.777(6) . 9 ?
Sn1 Ni1 Sn1 180.0 45 9 ?
Sb1 Ni1 Sn1 83.223(6) 37 9 ?
Sb1 Ni1 Sn1 96.777(6) 5 9 ?
Sb1 Ni1 Sn1 83.223(6) 41 9 ?
Sb1 Ni1 Sn1 0.000(13) 9 9 ?
Sb1 Ni1 Sn1 180.0 45 9 ?
Sn1 Ni1 Sn1 83.223(6) 37 9 ?
Sn1 Ni1 Sn1 96.777(6) 5 9 ?
Sn1 Ni1 Sn1 83.223(6) 41 9 ?
Ni1 Sb1 Ni1 126.029(9) 16_455 . ?
Ni1 Sb1 Sn1 109.225(4) 16_455 26_556 ?
Ni1 Sb1 Sn1 109.225(5) . 26_556 ?
Ni1 Sb1 Sb1 109.225(4) 16_455 26_556 ?
Ni1 Sb1 Sb1 109.225(5) . 26_556 ?
Sn1 Sb1 Sb1 0.000(9) 26_556 26_556 ?
Ni1 Sb1 Sn1 108.193(5) 16_455 2 ?
Ni1 Sb1 Sn1 108.193(5) . 2 ?
Sn1 Sb1 Sn1 90.0 26_556 2 ?
Sb1 Sb1 Sn1 90.0 26_556 2 ?
Ni1 Sb1 Sb1 108.193(5) 16_455 2 ?
Ni1 Sb1 Sb1 108.193(5) . 2 ?
Sn1 Sb1 Sb1 90.0 26_556 2 ?
Sb1 Sb1 Sb1 90.0 26_556 2 ?
Sn1 Sb1 Sb1 0.000(8) 2 2 ?
Ni1 Sb1 Ba1 80.579(5) 16_455 . ?
Ni1 Sb1 Ba1 80.579(5) . . ?
Sn1 Sb1 Ba1 154.622(4) 26_556 . ?
Sb1 Sb1 Ba1 154.622(4) 26_556 . ?
Sn1 Sb1 Ba1 64.622(4) 2 . ?
Sb1 Sb1 Ba1 64.622(4) 2 . ?
 
_refine_diff_density_max    1.274
_refine_diff_density_min   -1.124
_refine_diff_density_rms    0.250

_shelxl_version_number 2013-2



