#------------------------------------------------------------------------------
#$Date: 2021-06-23 11:30:22 +0300 (Wed, 23 Jun 2021) $
#$Revision: 266633 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/36/1563648.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_1563648
loop_
_publ_author_name
'Chen, Kuei-Bo'
'Lee, Chi-Shen'
_publ_section_title
;
 Experimental and theoretical studies of Sn3&#x2212;\dPb\dBi2Se6
 (δ=0.0--0.7)
;
_journal_issue                   4
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              807
_journal_page_last               813
_journal_paper_doi               10.1016/j.jssc.2010.01.011
_journal_volume                  183
_journal_year                    2010
_chemical_formula_moiety         'Bi2 Se6 Sn3.0'
_chemical_formula_sum            'Bi2 Se6 Sn3'
_chemical_formula_weight         1247.79
_chemical_name_systematic        'tin bismuth selenium (3/2/6)'
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.213(6)
_cell_length_b                   4.1619(11)
_cell_length_c                   13.640(4)
_cell_measurement_reflns_used    1701
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      1.77
_cell_volume                     1204.2(6)
_computing_cell_refinement       'Bruker Smart Apex'
_computing_data_collection       'Bruker Smart Apex'
_computing_data_reduction        'Bruker Smart Apex'
_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      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scan'
_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  0.0455
_diffrn_reflns_av_sigmaI/netI    0.0311
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10884
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    53.343
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.405331
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
 The absorption correction used the SADABS program. 
 Sheldric, G. M. (1996). SADABS. Bruker Area Detector 
 Absorption Correction Software. University of Gottingen, Germany. 
;
_exptl_crystal_colour            silver
_exptl_crystal_density_diffrn    6.883
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             2080
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         4.777
_refine_diff_density_min         -3.358
_refine_diff_density_rms         0.661
_refine_ls_extinction_coef       0
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.847
_refine_ls_hydrogen_treatment    .
_refine_ls_matrix_type           full
_refine_ls_number_parameters     67
_refine_ls_number_reflns         1701
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.847
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0556
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0300P)²+25.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1303
_refine_ls_wR_factor_ref         0.1311
_reflns_number_gt                1623
_reflns_number_total             1701
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2010-183-807.cif
_cod_data_source_block           Sn3Bi2Se6
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_geom_bond_publ_flag' value 'No' was changed to 'no' in
accordance with the built-in table derived from the CIF Core
dictionary named 'cif_core.dic' version 2.4.5 last updated on
2014-11-21 (24 times).

data item '_geom_bond_publ_flag' value 'Yes' was changed to 'yes' in
accordance with the built-in table derived from the CIF Core
dictionary named 'cif_core.dic' version 2.4.5 last updated on
2014-11-21 (26 times).

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_formula_sum        'Bi2 Se6 Sn3.0'
_cod_database_code               1563648
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
Bi1 Bi 0.14093(4) 1.2500 0.82876(6) 0.0070(2) Uani 0.80 2 d SP . .
Sn1 Sn 0.14093(4) 1.2500 0.82876(6) 0.0070(2) Uani 0.20 2 d SP . .
Bi2 Bi 0.04905(4) 0.7500 0.61022(6) 0.0070(2) Uani 0.80 2 d SP . .
Sn2 Sn 0.04905(4) 0.7500 0.61022(6) 0.0070(2) Uani 0.20 2 d SP . .
Sn3 Sn 0.12512(7) -0.2500 0.32998(10) 0.0102(3) Uani 1 2 d S . .
Sn4 Sn -0.04707(6) 0.7500 0.89293(9) 0.0136(3) Uani 0.70 2 d SP . .
Bi4 Bi -0.04707(6) 0.7500 0.89293(9) 0.0136(3) Uani 0.30 2 d SP . .
Sn5 Sn 0.22998(8) 0.7500 1.06072(12) 0.0214(4) Uani 0.90 2 d SP . .
Bi5 Bi 0.22998(8) 0.7500 1.06072(12) 0.0214(4) Uani 0.10 2 d SP . .
Se6 Se 0.25739(10) 1.2500 0.92310(16) 0.0121(4) Uani 1 2 d S . .
Se7 Se 0.08607(9) 0.2500 0.48053(14) 0.0073(4) Uani 1 2 d S . .
Se8 Se 0.17215(9) 0.7500 0.69283(14) 0.0064(4) Uani 1 2 d S . .
Se9 Se 0.10661(10) 0.7500 0.98150(14) 0.0080(4) Uani 1 2 d S . .
Se10 Se 0.00237(9) 1.2500 0.76069(14) 0.0063(4) Uani 1 2 d S . .
Se11 Se 0.16012(9) 0.2500 1.19990(14) 0.0062(4) Uani 1 2 d S . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Se Se -0.0929 2.2259 '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'
Bi Bi -4.1077 10.2566 '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
Se6 Bi1 Se8 95.39(5) . .
Se6 Bi1 Se8 95.39(5) . 1_565
Se8 Bi1 Se8 93.17(6) . 1_565
Se6 Bi1 Se9 84.01(6) . 1_565
Se8 Bi1 Se9 176.72(4) . 1_565
Se8 Bi1 Se9 90.10(4) 1_565 1_565
Se6 Bi1 Se9 84.01(5) . .
Se8 Bi1 Se9 90.10(4) . .
Se8 Bi1 Se9 176.72(4) 1_565 .
Se9 Bi1 Se9 86.63(6) 1_565 .
Se6 Bi1 Se10 170.01(7) . .
Se8 Bi1 Se10 91.46(5) . .
Se8 Bi1 Se10 91.46(5) 1_565 .
Se9 Bi1 Se10 88.74(5) 1_565 .
Se9 Bi1 Se10 88.74(5) . .
Se7 Bi2 Se7 94.15(6) . 1_565
Se7 Bi2 Se8 89.59(5) . .
Se7 Bi2 Se8 89.59(5) 1_565 .
Se7 Bi2 Se10 90.51(4) . 1_545
Se7 Bi2 Se10 175.15(5) 1_565 1_545
Se8 Bi2 Se10 91.78(5) . 1_545
Se7 Bi2 Se10 175.15(4) . .
Se7 Bi2 Se10 90.51(4) 1_565 .
Se8 Bi2 Se10 91.78(5) . .
Se10 Bi2 Se10 84.80(5) 1_545 .
Se7 Bi2 Se7 90.40(5) . 5_566
Se7 Bi2 Se7 90.40(5) 1_565 5_566
Se8 Bi2 Se7 179.98(6) . 5_566
Se10 Bi2 Se7 88.23(5) 1_545 5_566
Se10 Bi2 Se7 88.23(5) . 5_566
Se6 Sn3 Se11 92.91(6) 2_564 1_544
Se6 Sn3 Se11 92.91(6) 2_564 1_554
Se11 Sn3 Se11 94.51(7) 1_544 1_554
Se6 Sn3 Se10 177.57(8) 2_564 5_566
Se11 Sn3 Se10 88.73(6) 1_544 5_566
Se11 Sn3 Se10 88.73(6) 1_554 5_566
Se6 Sn3 Se7 86.33(6) 2_564 1_545
Se11 Sn3 Se7 89.52(4) 1_544 1_545
Se11 Sn3 Se7 175.94(6) 1_554 1_545
Se10 Sn3 Se7 91.90(6) 5_566 1_545
Se6 Sn3 Se7 86.33(6) 2_564 .
Se11 Sn3 Se7 175.94(6) 1_544 .
Se11 Sn3 Se7 89.52(4) 1_554 .
Se10 Sn3 Se7 91.90(6) 5_566 .
Se7 Sn3 Se7 86.44(6) 1_545 .
Se11 Sn4 Se10 91.66(6) 5_567 .
Se11 Sn4 Se10 91.66(6) 5_567 1_545
Se10 Sn4 Se10 89.85(6) . 1_545
Se11 Sn4 Se9 83.88(6) 5_567 5_577
Se10 Sn4 Se9 90.54(4) . 5_577
Se10 Sn4 Se9 175.53(7) 1_545 5_577
Se11 Sn4 Se9 83.88(6) 5_567 5_567
Se10 Sn4 Se9 175.53(7) . 5_567
Se10 Sn4 Se9 90.54(4) 1_545 5_567
Se9 Sn4 Se9 88.72(6) 5_577 5_567
Se9 Sn5 Se6 86.42(6) . 1_545
Se9 Sn5 Se6 86.42(6) . .
Se6 Sn5 Se6 93.28(8) 1_545 .
Bi1 Se6 Sn3 125.48(9) . 2_565
Bi1 Se6 Bi5 97.06(6) . 1_565
Sn3 Se6 Bi5 118.60(6) 2_565 1_565
Bi1 Se6 Sn5 97.06(6) . 1_565
Sn3 Se6 Sn5 118.60(6) 2_565 1_565
Bi1 Se6 Sn5 97.06(6) . .
Sn3 Se6 Sn5 118.60(6) 2_565 .
Sn5 Se6 Sn5 93.28(8) 1_565 .
Sn2 Se7 Bi2 94.15(6) 1_545 .
Bi2 Se7 Bi2 94.15(6) 1_545 .
Sn2 Se7 Sn3 89.69(3) 1_545 .
Bi2 Se7 Sn3 89.69(3) 1_545 .
Bi2 Se7 Sn3 175.90(6) . .
Sn2 Se7 Sn3 175.90(6) 1_545 1_565
Bi2 Se7 Sn3 175.90(6) 1_545 1_565
Bi2 Se7 Sn3 89.69(3) . 1_565
Sn3 Se7 Sn3 86.44(6) . 1_565
Bi2 Se7 Bi2 89.60(5) 1_545 5_566
Bi2 Se7 Bi2 89.60(5) . 5_566
Sn3 Se7 Bi2 88.99(5) . 5_566
Sn3 Se7 Bi2 88.99(5) 1_565 5_566
Bi2 Se8 Bi1 92.53(5) . .
Bi2 Se8 Sn1 92.53(5) . 1_545
Bi1 Se8 Sn1 93.17(6) . 1_545
Bi2 Se8 Bi1 92.53(5) . 1_545
Bi1 Se8 Bi1 93.17(6) . 1_545
Sn5 Se9 Bi4 99.94(6) . 5_577
Sn5 Se9 Sn4 99.94(6) . 5_577
Sn5 Se9 Bi4 99.94(6) . 5_567
Bi4 Se9 Bi4 88.72(6) 5_577 5_567
Sn4 Se9 Bi4 88.72(6) 5_577 5_567
Sn5 Se9 Sn4 99.94(6) . 5_567
Bi4 Se9 Sn4 88.72(6) 5_577 5_567
Sn4 Se9 Sn4 88.72(6) 5_577 5_567
Sn5 Se9 Bi1 92.30(6) . 1_545
Bi4 Se9 Bi1 167.62(8) 5_577 1_545
Sn4 Se9 Bi1 167.62(8) 5_577 1_545
Bi4 Se9 Bi1 91.00(3) 5_567 1_545
Sn4 Se9 Bi1 91.00(3) 5_567 1_545
Sn5 Se9 Sn1 92.30(6) . 1_545
Bi4 Se9 Sn1 167.62(8) 5_577 1_545
Sn4 Se9 Sn1 167.62(8) 5_577 1_545
Bi4 Se9 Sn1 91.00(3) 5_567 1_545
Sn4 Se9 Sn1 91.00(3) 5_567 1_545
Sn5 Se9 Bi1 92.30(6) . .
Bi4 Se9 Bi1 91.00(3) 5_577 .
Sn4 Se9 Bi1 91.00(3) 5_577 .
Bi4 Se9 Bi1 167.62(8) 5_567 .
Sn4 Se9 Bi1 167.62(8) 5_567 .
Bi1 Se9 Bi1 86.63(6) 1_545 .
Sn1 Se9 Bi1 86.63(6) 1_545 .
Bi4 Se10 Sn3 86.04(5) 1_565 5_566
Sn4 Se10 Sn3 86.04(5) 1_565 5_566
Sn4 Se10 Sn3 86.04(5) . 5_566
Bi4 Se10 Bi1 98.92(6) 1_565 .
Sn4 Se10 Bi1 98.92(6) 1_565 .
Sn4 Se10 Bi1 98.92(6) . .
Sn3 Se10 Bi1 172.95(8) 5_566 .
Bi4 Se10 Bi2 175.93(7) 1_565 .
Sn4 Se10 Bi2 175.93(7) 1_565 .
Sn4 Se10 Bi2 92.59(3) . .
Sn3 Se10 Bi2 90.87(5) 5_566 .
Bi1 Se10 Bi2 83.94(5) . .
Bi4 Se10 Bi2 92.59(3) 1_565 1_565
Sn4 Se10 Bi2 92.59(3) 1_565 1_565
Sn4 Se10 Bi2 175.93(7) . 1_565
Sn3 Se10 Bi2 90.87(5) 5_566 1_565
Bi1 Se10 Bi2 83.94(5) . 1_565
Bi2 Se10 Bi2 84.80(5) . 1_565
Bi4 Se11 Sn3 93.48(6) 5_567 1_566
Sn4 Se11 Sn3 93.48(6) 5_567 1_566
Bi4 Se11 Sn3 93.48(6) 5_567 1_556
Sn4 Se11 Sn3 93.48(6) 5_567 1_556
Sn3 Se11 Sn3 94.51(7) 1_566 1_556
Bi4 Se11 Bi5 97.66(6) 5_567 1_545
Sn4 Se11 Bi5 97.66(6) 5_567 1_545
Sn3 Se11 Bi5 167.32(8) 1_566 1_545
Sn3 Se11 Bi5 90.88(4) 1_556 1_545
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
Bi1 Se6 2.785(2) . yes
Bi1 Se8 2.8647(15) . yes
Bi1 Se8 2.8647(15) 1_565 yes
Bi1 Se9 3.0333(16) 1_565 yes
Bi1 Se9 3.0333(16) . yes
Bi1 Se10 3.083(2) . yes
Bi2 Se7 2.8418(15) . yes
Bi2 Se7 2.8418(15) 1_565 yes
Bi2 Se8 2.844(2) . yes
Bi2 Se10 3.0860(16) 1_545 yes
Bi2 Se10 3.0860(16) . yes
Bi2 Se7 3.122(2) 5_566 yes
Sn3 Se6 2.797(3) 2_564 yes
Sn3 Se11 2.8337(17) 1_544 yes
Sn3 Se11 2.8337(17) 1_554 yes
Sn3 Se10 2.974(2) 5_566 yes
Sn3 Se7 3.0386(18) 1_545 yes
Sn3 Se7 3.0386(18) . yes
Sn4 Se11 2.712(2) 5_567 yes
Sn4 Se10 2.9469(17) . yes
Sn4 Se10 2.9469(17) 1_545 yes
Sn4 Se9 2.9763(17) 5_577 yes
Sn4 Se9 2.9763(17) 5_567 yes
Sn5 Se9 2.831(3) . yes
Sn5 Se6 2.862(2) 1_545 yes
Sn5 Se6 2.862(2) . yes
Se6 Sn3 2.797(3) 2_565 no
Se6 Bi5 2.862(2) 1_565 no
Se6 Sn5 2.862(2) 1_565 no
Se7 Sn2 2.8418(15) 1_545 no
Se7 Bi2 2.8418(15) 1_545 no
Se7 Sn3 3.0387(18) 1_565 no
Se7 Bi2 3.122(2) 5_566 no
Se8 Sn1 2.8647(15) 1_545 no
Se8 Bi1 2.8647(15) 1_545 no
Se9 Bi4 2.9763(17) 5_577 no
Se9 Sn4 2.9763(17) 5_577 no
Se9 Bi4 2.9763(17) 5_567 no
Se9 Sn4 2.9763(17) 5_567 no
Se9 Bi1 3.0333(16) 1_545 no
Se9 Sn1 3.0333(16) 1_545 no
Se10 Bi4 2.9469(17) 1_565 no
Se10 Sn4 2.9469(17) 1_565 no
Se10 Sn3 2.974(2) 5_566 no
Se10 Bi2 3.0860(16) 1_565 no
Se11 Bi4 2.712(2) 5_567 no
Se11 Sn4 2.712(2) 5_567 no
Se11 Sn3 2.8337(17) 1_566 no
Se11 Sn3 2.8337(17) 1_556 no
Se11 Bi5 3.183(2) 1_545 no
