#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/50/84/1508416.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_1508416
loop_
_publ_author_name
'Sch\afer, Marion C.'
'Yamasaki, Yuki'
'Fritsch, Veronika'
'Bobev, Svilen'
_publ_section_title
;
 Indium Doping in BaSn3-x Inx (0 <= x <= 0.2) with Ni3Sn Structure
;
_journal_issue                   3
_journal_name_full               Crystals
_journal_page_first              104
_journal_page_last               111
_journal_paper_doi               10.3390/cryst1030104
_journal_volume                  1
_journal_year                    2012
_chemical_formula_moiety         'Ba In0.20 Sn2.80'
_chemical_formula_sum            'Ba In0.2 Sn2.8'
_chemical_formula_weight         492.64
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           194
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_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            2
_cell_length_a                   7.2604(13)
_cell_length_b                   7.2604(13)
_cell_length_c                   5.382(2)
_cell_measurement_reflns_used    1012
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.10
_cell_measurement_theta_min      3.24
_cell_volume                     245.69(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0403
_diffrn_reflns_av_sigmaI/netI    0.0260
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            1267
_diffrn_reflns_theta_full        27.07
_diffrn_reflns_theta_max         27.07
_diffrn_reflns_theta_min         3.24
_exptl_absorpt_coefficient_mu    22.699
_exptl_absorpt_correction_T_max  0.3965
_exptl_absorpt_correction_T_min  0.2639
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            silver
_exptl_crystal_density_diffrn    6.659
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             412
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.679
_refine_diff_density_min         -1.672
_refine_diff_density_rms         0.362
_refine_ls_extinction_coef       0.0130(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.295
_refine_ls_matrix_type           full
_refine_ls_number_parameters     9
_refine_ls_number_reflns         126
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.295
_refine_ls_R_factor_all          0.0207
_refine_ls_R_factor_gt           0.0207
_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)+(0.0133P)²+1.4286P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0410
_refine_ls_wR_factor_ref         0.0410
_reflns_number_gt                126
_reflns_number_total             126
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file
BaSn2.8In_P63_mmc_0.2crystals-01-00104-s001_DC161.cif
_cod_data_source_block           I_chateigner_1508416
_cod_original_cell_volume        245.68(11)
_cod_original_sg_symbol_H-M      P6(3)/mmc
_cod_original_formula_sum        'Ba In0.20 Sn2.80'
_cod_database_code               1508416
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'-y, -x, -z+1/2'
'-x+y, y, -z+1/2'
'x, x-y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -z-1/2'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'y, x, z-1/2'
'x-y, -y, z-1/2'
'-x, -x+y, z-1/2'
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 0.3333 0.6667 0.2500 0.0085(4) Uani 1 12 d S
Sn Sn 0.71761(11) 0.85881(6) 0.7500 0.0095(3) Uani 0.93(2) 4 d SP
In In 0.71761(11) 0.85881(6) 0.7500 0.0095(3) Uani 0.07(2) 4 d SP
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'
In In -0.7276 1.3100 '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
In Ba Sn 0.00(3) 3_564 3_564
In Ba In 140.969(12) 3_564 2_665
Sn Ba In 140.969(12) 3_564 2_665
In Ba In 70.71(2) 3_564 2_664
Sn Ba In 70.71(2) 3_564 2_664
In Ba In 96.16(3) 2_665 2_664
In Ba Sn 140.969(12) 3_564 2_665
Sn Ba Sn 140.969(12) 3_564 2_665
In Ba Sn 0.0 2_665 2_665
In Ba Sn 96.16(3) 2_664 2_665
In Ba Sn 70.71(2) 3_564 2_664
Sn Ba Sn 70.71(2) 3_564 2_664
In Ba Sn 96.16(3) 2_665 2_664
In Ba Sn 0.0 2_664 2_664
Sn Ba Sn 96.16(3) 2_665 2_664
In Ba In 96.16(3) 3_564 3_565
Sn Ba In 96.16(3) 3_564 3_565
In Ba In 70.71(2) 2_665 3_565
In Ba In 140.969(12) 2_664 3_565
Sn Ba In 70.71(2) 2_665 3_565
Sn Ba In 140.969(12) 2_664 3_565
In Ba Sn 70.71(2) 3_564 1_554
Sn Ba Sn 70.71(2) 3_564 1_554
In Ba Sn 140.969(12) 2_665 1_554
In Ba Sn 70.71(2) 2_664 1_554
Sn Ba Sn 140.969(12) 2_665 1_554
Sn Ba Sn 70.71(2) 2_664 1_554
In Ba Sn 140.970(12) 3_565 1_554
In Ba In 70.71(2) 3_564 1_554
Sn Ba In 70.71(2) 3_564 1_554
In Ba In 140.969(12) 2_665 1_554
In Ba In 70.71(2) 2_664 1_554
Sn Ba In 140.969(12) 2_665 1_554
Sn Ba In 70.71(2) 2_664 1_554
In Ba In 140.970(12) 3_565 1_554
Sn Ba In 0.00(3) 1_554 1_554
In Ba Sn 96.16(3) 3_564 3_565
Sn Ba Sn 96.16(3) 3_564 3_565
In Ba Sn 70.71(2) 2_665 3_565
In Ba Sn 140.969(12) 2_664 3_565
Sn Ba Sn 70.71(2) 2_665 3_565
Sn Ba Sn 140.969(12) 2_664 3_565
In Ba Sn 0.00(3) 3_565 3_565
Sn Ba Sn 140.970(12) 1_554 3_565
In Ba Sn 140.970(12) 1_554 3_565
In Ba Sn 140.969(12) 3_564 .
Sn Ba Sn 140.969(12) 3_564 .
In Ba Sn 70.71(2) 2_665 .
In Ba Sn 140.969(11) 2_664 .
Sn Ba Sn 70.71(2) 2_665 .
Sn Ba Sn 140.969(11) 2_664 .
In Ba Sn 70.71(2) 3_565 .
Sn Ba Sn 96.16(3) 1_554 .
In Ba Sn 96.16(3) 1_554 .
Sn Ba Sn 70.71(2) 3_565 .
In Sn Sn 0.00(3) 3_675 3_675
In Sn In 60.0 3_675 2_765
Sn Sn In 60.0 3_675 2_765
In Sn Sn 60.0 3_675 2_765
Sn Sn Sn 60.0 3_675 2_765
In Sn Sn 0.000(13) 2_765 2_765
In Sn In 61.512(12) 3_675 14_567
Sn Sn In 61.512(12) 3_675 14_567
In Sn In 90.0 2_765 14_567
Sn Sn In 90.0 2_765 14_567
In Sn Sn 61.512(12) 3_675 14_567
Sn Sn Sn 61.512(12) 3_675 14_567
In Sn Sn 90.0 2_765 14_567
Sn Sn Sn 90.0 2_765 14_567
In Sn Sn 0.000(2) 14_567 14_567
In Sn In 90.0 3_675 15_657
Sn Sn In 90.0 3_675 15_657
In Sn In 61.512(12) 2_765 15_657
Sn Sn In 61.512(12) 2_765 15_657
In Sn In 56.97(2) 14_567 15_657
Sn Sn In 56.97(2) 14_567 15_657
In Sn In 90.0 3_675 15_656
Sn Sn In 90.0 3_675 15_656
In Sn In 61.512(13) 2_765 15_656
Sn Sn In 61.512(13) 2_765 15_656
In Sn In 148.031(13) 14_567 15_656
Sn Sn In 148.031(13) 14_567 15_656
In Sn In 113.16(3) 15_657 15_656
In Sn Sn 90.0 3_675 15_657
Sn Sn Sn 90.0 3_675 15_657
In Sn Sn 61.512(12) 2_765 15_657
Sn Sn Sn 61.512(12) 2_765 15_657
In Sn Sn 56.97(2) 14_567 15_657
Sn Sn Sn 56.97(2) 14_567 15_657
In Sn Sn 0.00(3) 15_657 15_657
In Sn Sn 113.16(3) 15_656 15_657
In Sn Sn 90.0 3_675 15_656
Sn Sn Sn 90.0 3_675 15_656
In Sn Sn 61.512(13) 2_765 15_656
Sn Sn Sn 61.512(13) 2_765 15_656
In Sn Sn 148.031(13) 14_567 15_656
Sn Sn Sn 148.031(13) 14_567 15_656
In Sn Sn 113.16(3) 15_657 15_656
In Sn Sn 0.00(3) 15_656 15_656
Sn Sn Sn 113.16(3) 15_657 15_656
In Sn Sn 61.512(12) 3_675 14_566
Sn Sn Sn 61.512(12) 3_675 14_566
In Sn Sn 90.0 2_765 14_566
Sn Sn Sn 90.0 2_765 14_566
In Sn Sn 113.16(3) 14_567 14_566
Sn Sn Sn 113.16(3) 14_567 14_566
In Sn Sn 148.031(13) 15_657 14_566
In Sn Sn 56.97(2) 15_656 14_566
Sn Sn Sn 148.031(13) 15_657 14_566
Sn Sn Sn 56.97(2) 15_656 14_566
In Sn In 61.512(12) 3_675 14_566
Sn Sn In 61.512(12) 3_675 14_566
In Sn In 90.0 2_765 14_566
Sn Sn In 90.0 2_765 14_566
In Sn In 113.16(3) 14_567 14_566
Sn Sn In 113.16(3) 14_567 14_566
In Sn In 148.031(13) 15_657 14_566
In Sn In 56.97(2) 15_656 14_566
Sn Sn In 148.031(13) 15_657 14_566
Sn Sn In 56.97(2) 15_656 14_566
Sn Sn In 0.00(3) 14_566 14_566
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ba In 3.6165(9) 3_564
Ba Sn 3.6165(9) 3_564
Ba In 3.6165(9) 2_665
Ba In 3.6165(9) 2_664
Ba Sn 3.6165(9) 2_665
Ba Sn 3.6165(9) 2_664
Ba In 3.6165(9) 3_565
Ba Sn 3.6165(9) 1_554
Ba In 3.6165(9) 1_554
Ba Sn 3.6165(9) 3_565
Ba Sn 3.6165(9) .
Sn In 3.0754(13) 3_675
Sn Sn 3.0754(13) 3_675
Sn In 3.0754(13) 2_765
Sn Sn 3.0754(13) 2_765
Sn In 3.2239(9) 14_567
Sn Sn 3.2239(9) 14_567
Sn In 3.2239(9) 15_657
Sn In 3.2239(9) 15_656
Sn Sn 3.2239(9) 15_657
Sn Sn 3.2239(9) 15_656
Sn Sn 3.2239(9) 14_566
Sn In 3.2239(9) 14_566
