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#$Date: 2016-03-22 23:48:09 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179078 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/40/4304076.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_4304076
loop_
_publ_author_name
'Oksana Ya. Zelinska'
'Arthur Mar'
_publ_contact_author_address
; Department of Chemistry
  University of Alberta
  Edmonton, AB
  Canada  T6G 2G2
;
_publ_contact_author_email       arthur.mar@ualberta.ca
_publ_contact_author_fax         '(780) 492-8231'
_publ_contact_author_name        'Dr. Arthur Mar'
_publ_contact_author_phone       '(780) 492-5592'
_publ_section_title
;
Ternary Rare-Earth Manganese Bismuthides: Structures and Physical
Properties of RE3MnBi5 (RE = La-Nd) and Sm2Mn3Bi6
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              297
_journal_page_last               305
_journal_paper_doi               10.1021/ic701428p
_journal_volume                  47
_journal_year                    2008
_chemical_formula_structural     'Sm2 Mn3 Bi6'
_chemical_formula_sum            'Bi6 Mn3 Sm2'
_chemical_formula_weight         1719.40
_chemical_name_common            'samarium manganese bismuthide (2/3/6)'
_chemical_name_systematic        'disamarium trimanganese hexabismuthide'
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             'June 3, 2007'
_audit_creation_method           'SHELXL-97; manual editing of .cif file'
_cell_angle_alpha                90.00
_cell_angle_beta                 108.0100(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.3917(8)
_cell_length_b                   4.4557(3)
_cell_length_c                   13.2793(10)
_cell_measurement_reflns_used    2660
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      32.92
_cell_measurement_theta_min      3.23
_cell_volume                     584.74(7)
_computing_cell_refinement       'Bruker SAINT 6.45 (Bruker, 2003)'
_computing_data_collection       'Bruker SMART 5.054 (Bruker, 1999)'
_computing_data_reduction        'Bruker SAINT 6.45'
_computing_molecular_graphics    'ATOMS 5.1 (Dowty, 1999)'
_computing_publication_material  'Bruker SHELXTL 6.12'
_computing_structure_refinement  'Bruker SHELXTL 6.12'
_computing_structure_solution    'Bruker SHELXTL 6.12'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker Platform/SMART 1000 CCD'
_diffrn_measurement_method       'ω 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  0.0695
_diffrn_reflns_av_sigmaI/netI    0.0626
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            8154
_diffrn_reflns_theta_full        33.14
_diffrn_reflns_theta_max         33.14
_diffrn_reflns_theta_min         1.61
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    102.836
_exptl_absorpt_correction_T_max  0.0865
_exptl_absorpt_correction_T_min  0.0073
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Bruker SHELXTL 6.12 (Sheldrick, 2001)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    9.766
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1394
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         4.210
_refine_diff_density_min         -3.558
_refine_diff_density_rms         0.710
_refine_ls_extinction_coef       0.00183(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_matrix_type           full
_refine_ls_number_parameters     68
_refine_ls_number_reflns         2416
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0519
_refine_ls_R_factor_gt           0.0374
_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)+(0.0135P)²+9.2537P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0747
_refine_ls_wR_factor_ref         0.0812
_reflns_number_gt                1959
_reflns_number_total             2416
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic701428p-file007.cif
_cod_data_source_block           Sm2Mn3Bi6
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               4304076
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
Sm1 Sm 0.06788(8) 0.2500 0.32085(6) 0.01106(15) Uani 1 2 d S . .
Sm2 Sm 0.74760(8) 0.2500 0.01308(6) 0.01053(15) Uani 1 2 d S . .
Mn1 Mn 0.4506(3) 0.2500 0.3425(2) 0.0196(5) Uani 1 2 d S . .
Mn2 Mn 0.4645(3) 0.2500 0.7624(2) 0.0187(5) Uani 1 2 d S . .
Mn3 Mn 0.7120(3) 0.2500 0.2811(2) 0.0166(5) Uani 1 2 d S . .
Bi1 Bi 0.08119(6) 0.2500 0.07811(5) 0.01133(13) Uani 1 2 d S . .
Bi2 Bi 0.16569(6) 0.2500 0.79441(5) 0.01266(13) Uani 1 2 d S . .
Bi3 Bi 0.37025(7) 0.2500 0.53820(5) 0.01930(15) Uani 1 2 d S . .
Bi4 Bi 0.47860(6) 0.2500 0.10213(5) 0.01245(13) Uani 1 2 d S . .
Bi5 Bi 0.73670(6) 0.2500 0.74283(5) 0.01360(13) Uani 1 2 d S . .
Bi6 Bi 0.88642(6) 0.2500 0.48995(5) 0.01397(13) 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
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -0.1638 3.4418 '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
_geom_angle_publ_flag
Bi1 Sm1 Bi6 135.639(13) . 3_666 ?
Bi1 Sm1 Bi6 135.639(13) . 3_656 ?
Bi6 Sm1 Bi6 85.54(2) 3_666 3_656 ?
Bi1 Sm1 Bi5 61.951(18) . 3_666 ?
Bi6 Sm1 Bi5 77.449(16) 3_666 3_666 ?
Bi6 Sm1 Bi5 134.48(3) 3_656 3_666 ?
Bi1 Sm1 Bi5 61.951(18) . 3_656 ?
Bi6 Sm1 Bi5 134.48(3) 3_666 3_656 ?
Bi6 Sm1 Bi5 77.449(16) 3_656 3_656 ?
Bi5 Sm1 Bi5 85.05(2) 3_666 3_656 ?
Bi1 Sm1 Bi2 78.00(2) . 3_556 ?
Bi6 Sm1 Bi2 136.45(3) 3_666 3_556 ?
Bi6 Sm1 Bi2 78.952(15) 3_656 3_556 ?
Bi5 Sm1 Bi2 139.48(3) 3_666 3_556 ?
Bi5 Sm1 Bi2 81.252(15) 3_656 3_556 ?
Bi1 Sm1 Bi2 78.00(2) . 3_566 ?
Bi6 Sm1 Bi2 78.952(15) 3_666 3_566 ?
Bi6 Sm1 Bi2 136.45(3) 3_656 3_566 ?
Bi5 Sm1 Bi2 81.252(15) 3_666 3_566 ?
Bi5 Sm1 Bi2 139.48(3) 3_656 3_566 ?
Bi2 Sm1 Bi2 84.88(2) 3_556 3_566 ?
Bi1 Sm1 Bi6 149.93(3) . 1_455 ?
Bi6 Sm1 Bi6 57.636(18) 3_666 1_455 ?
Bi6 Sm1 Bi6 57.636(18) 3_656 1_455 ?
Bi5 Sm1 Bi6 133.730(16) 3_666 1_455 ?
Bi5 Sm1 Bi6 133.730(16) 3_656 1_455 ?
Bi2 Sm1 Bi6 79.93(2) 3_556 1_455 ?
Bi2 Sm1 Bi6 79.93(2) 3_566 1_455 ?
Bi1 Sm1 Bi3 120.35(3) . . ?
Bi6 Sm1 Bi3 59.674(18) 3_666 . ?
Bi6 Sm1 Bi3 59.674(18) 3_656 . ?
Bi5 Sm1 Bi3 75.40(2) 3_666 . ?
Bi5 Sm1 Bi3 75.40(2) 3_656 . ?
Bi2 Sm1 Bi3 135.738(14) 3_556 . ?
Bi2 Sm1 Bi3 135.738(14) 3_566 . ?
Bi6 Sm1 Bi3 89.72(2) 1_455 . ?
Bi1 Sm1 Mn3 102.23(5) . 1_455 ?
Bi6 Sm1 Mn3 90.64(4) 3_666 1_455 ?
Bi6 Sm1 Mn3 90.64(4) 3_656 1_455 ?
Bi5 Sm1 Mn3 130.86(3) 3_666 1_455 ?
Bi5 Sm1 Mn3 130.86(3) 3_656 1_455 ?
Bi2 Sm1 Mn3 49.61(2) 3_556 1_455 ?
Bi2 Sm1 Mn3 49.61(2) 3_566 1_455 ?
Bi6 Sm1 Mn3 47.70(4) 1_455 1_455 ?
Bi3 Sm1 Mn3 137.42(5) . 1_455 ?
Bi4 Sm2 Bi4 86.33(2) 3_655 3_665 ?
Bi4 Sm2 Bi2 144.14(3) 3_655 3_666 ?
Bi4 Sm2 Bi2 83.489(14) 3_665 3_666 ?
Bi4 Sm2 Bi2 83.489(14) 3_655 3_656 ?
Bi4 Sm2 Bi2 144.14(3) 3_665 3_656 ?
Bi2 Sm2 Bi2 84.94(2) 3_666 3_656 ?
Bi4 Sm2 Bi1 132.031(17) 3_655 1_655 ?
Bi4 Sm2 Bi1 132.031(17) 3_665 1_655 ?
Bi2 Sm2 Bi1 77.54(2) 3_666 1_655 ?
Bi2 Sm2 Bi1 77.54(2) 3_656 1_655 ?
Bi4 Sm2 Bi1 132.92(3) 3_655 3_665 ?
Bi4 Sm2 Bi1 76.049(16) 3_665 3_665 ?
Bi2 Sm2 Bi1 77.279(16) 3_666 3_665 ?
Bi2 Sm2 Bi1 133.63(3) 3_656 3_665 ?
Bi1 Sm2 Bi1 57.018(17) 1_655 3_665 ?
Bi4 Sm2 Bi1 76.049(16) 3_655 3_655 ?
Bi4 Sm2 Bi1 132.92(3) 3_665 3_655 ?
Bi2 Sm2 Bi1 133.63(3) 3_666 3_655 ?
Bi2 Sm2 Bi1 77.279(16) 3_656 3_655 ?
Bi1 Sm2 Bi1 57.018(17) 1_655 3_655 ?
Bi1 Sm2 Bi1 84.75(2) 3_665 3_655 ?
Bi4 Sm2 Bi4 66.83(2) 3_655 . ?
Bi4 Sm2 Bi4 66.83(2) 3_665 . ?
Bi2 Sm2 Bi4 77.56(2) 3_666 . ?
Bi2 Sm2 Bi4 77.56(2) 3_656 . ?
Bi1 Sm2 Bi4 146.02(3) 1_655 . ?
Bi1 Sm2 Bi4 136.933(12) 3_665 . ?
Bi1 Sm2 Bi4 136.933(12) 3_655 . ?
Bi4 Sm2 Bi5 74.50(2) 3_655 1_554 ?
Bi4 Sm2 Bi5 74.50(2) 3_665 1_554 ?
Bi2 Sm2 Bi5 134.261(15) 3_666 1_554 ?
Bi2 Sm2 Bi5 134.261(15) 3_656 1_554 ?
Bi1 Sm2 Bi5 88.12(2) 1_655 1_554 ?
Bi1 Sm2 Bi5 58.870(17) 3_665 1_554 ?
Bi1 Sm2 Bi5 58.869(16) 3_655 1_554 ?
Bi4 Sm2 Bi5 125.86(3) . 1_554 ?
Mn2 Mn1 Mn2 100.14(12) 3_656 3_666 ?
Mn2 Mn1 Bi5 59.86(6) 3_656 3_656 ?
Mn2 Mn1 Bi5 131.16(12) 3_666 3_656 ?
Mn2 Mn1 Bi5 131.16(12) 3_656 3_666 ?
Mn2 Mn1 Bi5 59.86(6) 3_666 3_666 ?
Bi5 Mn1 Bi5 98.33(9) 3_656 3_666 ?
Mn2 Mn1 Bi3 129.02(7) 3_656 . ?
Mn2 Mn1 Bi3 129.02(7) 3_666 . ?
Bi5 Mn1 Bi3 90.33(7) 3_656 . ?
Bi5 Mn1 Bi3 90.33(7) 3_666 . ?
Mn2 Mn1 Bi3 126.00(11) 3_656 3_666 ?
Mn2 Mn1 Bi3 57.06(6) 3_666 3_666 ?
Bi5 Mn1 Bi3 170.81(11) 3_656 3_666 ?
Bi5 Mn1 Bi3 82.568(16) 3_666 3_666 ?
Bi3 Mn1 Bi3 80.52(7) . 3_666 ?
Mn2 Mn1 Bi3 57.06(6) 3_656 3_656 ?
Mn2 Mn1 Bi3 126.00(11) 3_666 3_656 ?
Bi5 Mn1 Bi3 82.568(16) 3_656 3_656 ?
Bi5 Mn1 Bi3 170.81(11) 3_666 3_656 ?
Bi3 Mn1 Bi3 80.52(7) . 3_656 ?
Bi3 Mn1 Bi3 95.10(8) 3_666 3_656 ?
Mn2 Mn1 Mn3 56.47(7) 3_656 . ?
Mn2 Mn1 Mn3 56.47(7) 3_666 . ?
Bi5 Mn1 Mn3 115.58(7) 3_656 . ?
Bi5 Mn1 Mn3 115.58(7) 3_666 . ?
Bi3 Mn1 Mn3 138.17(12) . . ?
Bi3 Mn1 Mn3 71.72(6) 3_666 . ?
Bi3 Mn1 Mn3 71.72(6) 3_656 . ?
Mn2 Mn1 Bi4 53.45(7) 3_656 . ?
Mn2 Mn1 Bi4 53.45(7) 3_666 . ?
Bi5 Mn1 Bi4 82.70(7) 3_656 . ?
Bi5 Mn1 Bi4 82.70(7) 3_666 . ?
Bi3 Mn1 Bi4 169.30(11) . . ?
Bi3 Mn1 Bi4 106.46(7) 3_666 . ?
Bi3 Mn1 Bi4 106.46(7) 3_656 . ?
Mn3 Mn1 Bi4 52.53(7) . . ?
Bi4 Mn2 Bi4 104.93(9) 3_666 3_656 ?
Bi4 Mn2 Mn3 138.56(12) 3_666 3_656 ?
Bi4 Mn2 Mn3 60.07(5) 3_656 3_656 ?
Bi4 Mn2 Mn3 60.07(5) 3_666 3_666 ?
Bi4 Mn2 Mn3 138.56(12) 3_656 3_666 ?
Mn3 Mn2 Mn3 103.86(13) 3_656 3_666 ?
Bi4 Mn2 Bi3 127.54(5) 3_666 . ?
Bi4 Mn2 Bi3 127.54(5) 3_656 . ?
Mn3 Mn2 Bi3 78.10(8) 3_656 . ?
Mn3 Mn2 Bi3 78.10(8) 3_666 . ?
Bi4 Mn2 Mn1 151.66(13) 3_666 3_656 ?
Bi4 Mn2 Mn1 70.37(5) 3_656 3_656 ?
Mn3 Mn2 Mn1 64.69(7) 3_656 3_656 ?
Mn3 Mn2 Mn1 141.24(13) 3_666 3_656 ?
Bi3 Mn2 Mn1 63.50(8) . 3_656 ?
Bi4 Mn2 Mn1 70.37(5) 3_666 3_666 ?
Bi4 Mn2 Mn1 151.66(13) 3_656 3_666 ?
Mn3 Mn2 Mn1 141.24(13) 3_656 3_666 ?
Mn3 Mn2 Mn1 64.69(7) 3_666 3_666 ?
Bi3 Mn2 Mn1 63.50(8) . 3_666 ?
Mn1 Mn2 Mn1 100.14(12) 3_656 3_666 ?
Bi4 Mn2 Bi5 92.25(7) 3_666 . ?
Bi4 Mn2 Bi5 92.25(7) 3_656 . ?
Mn3 Mn2 Bi5 124.53(7) 3_656 . ?
Mn3 Mn2 Bi5 124.53(7) 3_666 . ?
Bi3 Mn2 Bi5 86.36(8) . . ?
Mn1 Mn2 Bi5 60.74(7) 3_656 . ?
Mn1 Mn2 Bi5 60.74(7) 3_666 . ?
Bi4 Mn2 Bi2 86.36(7) 3_666 . ?
Bi4 Mn2 Bi2 86.36(7) 3_656 . ?
Mn3 Mn2 Bi2 56.17(7) 3_656 . ?
Mn3 Mn2 Bi2 56.17(7) 3_666 . ?
Bi3 Mn2 Bi2 95.93(9) . . ?
Mn1 Mn2 Bi2 120.33(8) 3_656 . ?
Mn1 Mn2 Bi2 120.33(8) 3_666 . ?
Bi5 Mn2 Bi2 177.72(10) . . ?
Bi6 Mn3 Bi4 163.10(11) . . ?
Bi6 Mn3 Mn2 112.43(8) . 3_656 ?
Bi4 Mn3 Mn2 59.61(7) . 3_656 ?
Bi6 Mn3 Mn2 112.43(8) . 3_666 ?
Bi4 Mn3 Mn2 59.61(7) . 3_666 ?
Mn2 Mn3 Mn2 103.86(13) 3_656 3_666 ?
Bi6 Mn3 Bi2 97.12(6) . 3_666 ?
Bi4 Mn3 Bi2 93.63(6) . 3_666 ?
Mn2 Mn3 Bi2 149.55(11) 3_656 3_666 ?
Mn2 Mn3 Bi2 69.49(6) 3_666 3_666 ?
Bi6 Mn3 Bi2 97.12(6) . 3_656 ?
Bi4 Mn3 Bi2 93.63(6) . 3_656 ?
Mn2 Mn3 Bi2 69.49(6) 3_656 3_656 ?
Mn2 Mn3 Bi2 149.55(11) 3_666 3_656 ?
Bi2 Mn3 Bi2 100.71(9) 3_666 3_656 ?
Bi6 Mn3 Mn1 95.26(10) . . ?
Bi4 Mn3 Mn1 67.84(8) . . ?
Mn2 Mn3 Mn1 58.85(7) 3_656 . ?
Mn2 Mn3 Mn1 58.85(7) 3_666 . ?
Bi2 Mn3 Mn1 127.73(5) 3_666 . ?
Bi2 Mn3 Mn1 127.73(5) 3_656 . ?
Bi6 Mn3 Sm1 62.02(5) . 1_655 ?
Bi4 Mn3 Sm1 134.88(9) . 1_655 ?
Mn2 Mn3 Sm1 127.36(7) 3_656 1_655 ?
Mn2 Mn3 Sm1 127.36(7) 3_666 1_655 ?
Bi2 Mn3 Sm1 60.36(5) 3_666 1_655 ?
Bi2 Mn3 Sm1 60.36(5) 3_656 1_655 ?
Mn1 Mn3 Sm1 157.28(11) . 1_655 ?
Bi1 Bi1 Bi1 89.87(3) 3 3_565 ?
Bi1 Bi1 Sm1 118.13(2) 3 . ?
Bi1 Bi1 Sm1 118.13(2) 3_565 . ?
Bi1 Bi1 Sm2 61.53(2) 3 1_455 ?
Bi1 Bi1 Sm2 61.53(2) 3_565 1_455 ?
Sm1 Bi1 Sm2 84.08(2) . 1_455 ?
Bi1 Bi1 Sm2 118.30(3) 3 3_665 ?
Bi1 Bi1 Sm2 61.454(19) 3_565 3_665 ?
Sm1 Bi1 Sm2 123.565(19) . 3_665 ?
Sm2 Bi1 Sm2 122.983(18) 1_455 3_665 ?
Bi1 Bi1 Sm2 61.454(19) 3 3_655 ?
Bi1 Bi1 Sm2 118.30(3) 3_565 3_655 ?
Sm1 Bi1 Sm2 123.565(19) . 3_655 ?
Sm2 Bi1 Sm2 122.983(17) 1_455 3_655 ?
Sm2 Bi1 Sm2 84.75(2) 3_665 3_655 ?
Bi1 Bi1 Bi5 176.27(2) 3 3_666 ?
Bi1 Bi1 Bi5 93.812(12) 3_565 3_666 ?
Sm1 Bi1 Bi5 59.421(16) . 3_666 ?
Sm2 Bi1 Bi5 119.877(19) 1_455 3_666 ?
Sm2 Bi1 Bi5 64.255(18) 3_665 3_666 ?
Sm2 Bi1 Bi5 117.03(2) 3_655 3_666 ?
Bi1 Bi1 Bi5 93.812(12) 3 3_656 ?
Bi1 Bi1 Bi5 176.27(2) 3_565 3_656 ?
Sm1 Bi1 Bi5 59.421(16) . 3_656 ?
Sm2 Bi1 Bi5 119.877(18) 1_455 3_656 ?
Sm2 Bi1 Bi5 117.03(2) 3_665 3_656 ?
Sm2 Bi1 Bi5 64.255(18) 3_655 3_656 ?
Bi5 Bi1 Bi5 82.50(2) 3_666 3_656 ?
Mn3 Bi2 Mn3 100.71(9) 3_666 3_656 ?
Mn3 Bi2 Mn2 54.34(5) 3_666 . ?
Mn3 Bi2 Mn2 54.34(5) 3_656 . ?
Mn3 Bi2 Sm2 72.82(5) 3_666 3_666 ?
Mn3 Bi2 Sm2 138.11(6) 3_656 3_666 ?
Mn2 Bi2 Sm2 93.34(4) . 3_666 ?
Mn3 Bi2 Sm2 138.11(6) 3_666 3_656 ?
Mn3 Bi2 Sm2 72.82(5) 3_656 3_656 ?
Mn2 Bi2 Sm2 93.34(4) . 3_656 ?
Sm2 Bi2 Sm2 84.94(2) 3_666 3_656 ?
Mn3 Bi2 Sm1 134.24(6) 3_666 3_556 ?
Mn3 Bi2 Sm1 70.03(5) 3_656 3_556 ?
Mn2 Bi2 Sm1 122.18(4) . 3_556 ?
Sm2 Bi2 Sm1 143.16(3) 3_666 3_556 ?
Sm2 Bi2 Sm1 83.630(17) 3_656 3_556 ?
Mn3 Bi2 Sm1 70.03(5) 3_666 3_566 ?
Mn3 Bi2 Sm1 134.24(6) 3_656 3_566 ?
Mn2 Bi2 Sm1 122.18(4) . 3_566 ?
Sm2 Bi2 Sm1 83.630(17) 3_666 3_566 ?
Sm2 Bi2 Sm1 143.16(3) 3_656 3_566 ?
Sm1 Bi2 Sm1 84.88(2) 3_556 3_566 ?
Mn2 Bi3 Mn1 145.26(9) . . ?
Mn2 Bi3 Mn1 59.44(6) . 3_666 ?
Mn1 Bi3 Mn1 99.48(7) . 3_666 ?
Mn2 Bi3 Mn1 59.44(6) . 3_656 ?
Mn1 Bi3 Mn1 99.48(7) . 3_656 ?
Mn1 Bi3 Mn1 95.10(8) 3_666 3_656 ?
Mn2 Bi3 Bi6 96.90(5) . 3_656 ?
Mn1 Bi3 Bi6 109.08(5) . 3_656 ?
Mn1 Bi3 Bi6 151.07(6) 3_666 3_656 ?
Mn1 Bi3 Bi6 84.83(4) 3_656 3_656 ?
Mn2 Bi3 Bi6 96.90(5) . 3_666 ?
Mn1 Bi3 Bi6 109.08(4) . 3_666 ?
Mn1 Bi3 Bi6 84.83(4) 3_666 3_666 ?
Mn1 Bi3 Bi6 151.07(6) 3_656 3_666 ?
Bi6 Bi3 Bi6 81.70(2) 3_656 3_666 ?
Mn2 Bi3 Sm1 141.86(7) . . ?
Mn1 Bi3 Sm1 72.88(6) . . ?
Mn1 Bi3 Sm1 132.38(4) 3_666 . ?
Mn1 Bi3 Sm1 132.38(4) 3_656 . ?
Bi6 Bi3 Sm1 56.246(16) 3_656 . ?
Bi6 Bi3 Sm1 56.246(16) 3_666 . ?
Mn2 Bi4 Mn2 104.93(9) 3_666 3_656 ?
Mn2 Bi4 Mn3 60.32(6) 3_666 . ?
Mn2 Bi4 Mn3 60.32(6) 3_656 . ?
Mn2 Bi4 Sm2 145.25(7) 3_666 3_655 ?
Mn2 Bi4 Sm2 74.74(5) 3_656 3_655 ?
Mn3 Bi4 Sm2 134.68(2) . 3_655 ?
Mn2 Bi4 Sm2 74.74(5) 3_666 3_665 ?
Mn2 Bi4 Sm2 145.25(7) 3_656 3_665 ?
Mn3 Bi4 Sm2 134.68(2) . 3_665 ?
Sm2 Bi4 Sm2 86.33(2) 3_655 3_665 ?
Mn2 Bi4 Mn1 56.18(5) 3_666 . ?
Mn2 Bi4 Mn1 56.18(5) 3_656 . ?
Mn3 Bi4 Mn1 59.64(8) . . ?
Sm2 Bi4 Mn1 100.83(4) 3_655 . ?
Sm2 Bi4 Mn1 100.83(4) 3_665 . ?
Mn2 Bi4 Sm2 101.11(6) 3_666 . ?
Mn2 Bi4 Sm2 101.11(6) 3_656 . ?
Mn3 Bi4 Sm2 72.78(6) . . ?
Sm2 Bi4 Sm2 113.17(2) 3_655 . ?
Sm2 Bi4 Sm2 113.17(2) 3_665 . ?
Mn1 Bi4 Sm2 132.42(5) . . ?
Mn2 Bi4 Bi4 155.81(6) 3_666 3_655 ?
Mn2 Bi4 Bi4 86.68(5) 3_656 3_655 ?
Mn3 Bi4 Bi4 110.86(5) . 3_655 ?
Sm2 Bi4 Bi4 57.879(18) 3_655 3_655 ?
Sm2 Bi4 Bi4 107.77(3) 3_665 3_655 ?
Mn1 Bi4 Bi4 142.140(13) . 3_655 ?
Sm2 Bi4 Bi4 55.291(18) . 3_655 ?
Mn2 Bi4 Bi4 86.68(5) 3_666 3_665 ?
Mn2 Bi4 Bi4 155.81(6) 3_656 3_665 ?
Mn3 Bi4 Bi4 110.86(5) . 3_665 ?
Sm2 Bi4 Bi4 107.77(3) 3_655 3_665 ?
Sm2 Bi4 Bi4 57.879(18) 3_665 3_665 ?
Mn1 Bi4 Bi4 142.140(13) . 3_665 ?
Sm2 Bi4 Bi4 55.291(18) . 3_665 ?
Bi4 Bi4 Bi4 75.42(2) 3_655 3_665 ?
Mn2 Bi5 Mn1 59.40(6) . 3_656 ?
Mn2 Bi5 Mn1 59.40(6) . 3_666 ?
Mn1 Bi5 Mn1 98.33(9) 3_656 3_666 ?
Mn2 Bi5 Sm1 135.52(2) . 3_666 ?
Mn1 Bi5 Sm1 143.03(6) 3_656 3_666 ?
Mn1 Bi5 Sm1 77.06(5) 3_666 3_666 ?
Mn2 Bi5 Sm1 135.52(2) . 3_656 ?
Mn1 Bi5 Sm1 77.06(5) 3_656 3_656 ?
Mn1 Bi5 Sm1 143.03(6) 3_666 3_656 ?
Sm1 Bi5 Sm1 85.05(2) 3_666 3_656 ?
Mn2 Bi5 Bi1 106.54(4) . 3_666 ?
Mn1 Bi5 Bi1 158.35(6) 3_656 3_666 ?
Mn1 Bi5 Bi1 86.08(5) 3_666 3_666 ?
Sm1 Bi5 Bi1 58.628(17) 3_666 3_666 ?
Sm1 Bi5 Bi1 111.76(2) 3_656 3_666 ?
Mn2 Bi5 Bi1 106.54(4) . 3_656 ?
Mn1 Bi5 Bi1 86.08(5) 3_656 3_656 ?
Mn1 Bi5 Bi1 158.35(6) 3_666 3_656 ?
Sm1 Bi5 Bi1 111.76(2) 3_666 3_656 ?
Sm1 Bi5 Bi1 58.628(17) 3_656 3_656 ?
Bi1 Bi5 Bi1 82.51(2) 3_666 3_656 ?
Mn2 Bi5 Sm2 68.88(6) . 1_556 ?
Mn1 Bi5 Sm2 101.51(6) 3_656 1_556 ?
Mn1 Bi5 Sm2 101.51(6) 3_666 1_556 ?
Sm1 Bi5 Sm2 115.41(2) 3_666 1_556 ?
Sm1 Bi5 Sm2 115.41(2) 3_656 1_556 ?
Bi1 Bi5 Sm2 56.875(15) 3_666 1_556 ?
Bi1 Bi5 Sm2 56.875(15) 3_656 1_556 ?
Mn3 Bi6 Bi6 108.50(5) . 3_766 ?
Mn3 Bi6 Bi6 108.50(4) . 3_756 ?
Bi6 Bi6 Bi6 88.37(3) 3_766 3_756 ?
Mn3 Bi6 Sm1 130.80(3) . 3_666 ?
Bi6 Bi6 Sm1 62.256(19) 3_766 3_666 ?
Bi6 Bi6 Sm1 118.75(3) 3_756 3_666 ?
Mn3 Bi6 Sm1 130.80(3) . 3_656 ?
Bi6 Bi6 Sm1 118.75(3) 3_766 3_656 ?
Bi6 Bi6 Sm1 62.256(19) 3_756 3_656 ?
Sm1 Bi6 Sm1 85.54(2) 3_666 3_656 ?
Mn3 Bi6 Sm1 70.28(6) . 1_655 ?
Bi6 Bi6 Sm1 60.11(2) 3_766 1_655 ?
Bi6 Bi6 Sm1 60.11(2) 3_756 1_655 ?
Sm1 Bi6 Sm1 122.363(18) 3_666 1_655 ?
Sm1 Bi6 Sm1 122.363(18) 3_656 1_655 ?
Mn3 Bi6 Bi3 69.32(4) . 3_656 ?
Bi6 Bi6 Bi3 176.47(3) 3_766 3_656 ?
Bi6 Bi6 Bi3 94.952(13) 3_756 3_656 ?
Sm1 Bi6 Bi3 116.82(2) 3_666 3_656 ?
Sm1 Bi6 Bi3 64.079(18) 3_656 3_656 ?
Sm1 Bi6 Bi3 120.703(19) 1_655 3_656 ?
Mn3 Bi6 Bi3 69.32(4) . 3_666 ?
Bi6 Bi6 Bi3 94.952(13) 3_766 3_666 ?
Bi6 Bi6 Bi3 176.47(3) 3_756 3_666 ?
Sm1 Bi6 Bi3 64.079(18) 3_666 3_666 ?
Sm1 Bi6 Bi3 116.82(2) 3_656 3_666 ?
Sm1 Bi6 Bi3 120.703(19) 1_655 3_666 ?
Bi3 Bi6 Bi3 81.70(2) 3_656 3_666 ?
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
Sm1 Bi1 3.2687(10) . ?
Sm1 Bi6 3.2808(7) 3_666 ?
Sm1 Bi6 3.2808(7) 3_656 ?
Sm1 Bi5 3.2960(7) 3_666 ?
Sm1 Bi5 3.2960(7) 3_656 ?
Sm1 Bi2 3.3015(8) 3_556 ?
Sm1 Bi2 3.3015(8) 3_566 ?
Sm1 Bi6 3.3492(10) 1_455 ?
Sm1 Bi3 3.5490(11) . ?
Sm1 Mn3 3.570(3) 1_455 ?
Sm2 Bi4 3.2566(7) 3_655 ?
Sm2 Bi4 3.2566(7) 3_665 ?
Sm2 Bi2 3.2994(7) 3_666 ?
Sm2 Bi2 3.2994(7) 3_656 ?
Sm2 Bi1 3.3032(10) 1_655 ?
Sm2 Bi1 3.3056(7) 3_665 ?
Sm2 Bi1 3.3056(7) 3_655 ?
Sm2 Bi4 3.3551(10) . ?
Sm2 Bi5 3.5553(10) 1_554 ?
Mn1 Mn2 2.905(3) 3_656 ?
Mn1 Mn2 2.905(3) 3_666 ?
Mn1 Bi5 2.945(2) 3_656 ?
Mn1 Bi5 2.945(2) 3_666 ?
Mn1 Bi3 2.965(3) . ?
Mn1 Bi3 3.019(2) 3_666 ?
Mn1 Bi3 3.019(2) 3_656 ?
Mn1 Mn3 3.069(4) . ?
Mn1 Bi4 3.294(3) . ?
Mn2 Bi4 2.8095(17) 3_666 ?
Mn2 Bi4 2.8095(17) 3_656 ?
Mn2 Mn3 2.830(2) 3_656 ?
Mn2 Mn3 2.830(2) 3_666 ?
Mn2 Bi3 2.831(3) . ?
Mn2 Mn1 2.905(3) 3_656 ?
Mn2 Mn1 2.905(3) 3_666 ?
Mn2 Bi5 2.919(3) . ?
Mn2 Bi2 3.262(3) . ?
Mn3 Bi6 2.805(3) . ?
Mn3 Bi4 2.823(3) . ?
Mn3 Mn2 2.830(2) 3_656 ?
Mn3 Mn2 2.830(2) 3_666 ?
Mn3 Bi2 2.8933(18) 3_666 ?
Mn3 Bi2 2.8933(18) 3_656 ?
Mn3 Sm1 3.570(3) 1_655 ?
Bi1 Bi1 3.1544(8) 3 ?
Bi1 Bi1 3.1544(8) 3_565 ?
Bi1 Sm2 3.3033(10) 1_455 ?
Bi1 Sm2 3.3056(7) 3_665 ?
Bi1 Sm2 3.3056(7) 3_655 ?
Bi1 Bi5 3.3787(7) 3_666 ?
Bi1 Bi5 3.3787(7) 3_656 ?
Bi2 Mn3 2.8933(18) 3_666 ?
Bi2 Mn3 2.8933(18) 3_656 ?
Bi2 Sm2 3.2994(7) 3_666 ?
Bi2 Sm2 3.2994(7) 3_656 ?
Bi2 Sm1 3.3016(8) 3_556 ?
Bi2 Sm1 3.3016(8) 3_566 ?
Bi3 Mn1 3.019(2) 3_666 ?
Bi3 Mn1 3.019(2) 3_656 ?
Bi3 Bi6 3.4060(7) 3_656 ?
Bi3 Bi6 3.4060(7) 3_666 ?
Bi4 Mn2 2.8095(17) 3_666 ?
Bi4 Mn2 2.8095(17) 3_656 ?
Bi4 Sm2 3.2566(7) 3_655 ?
Bi4 Sm2 3.2566(7) 3_665 ?
Bi4 Bi4 3.6421(10) 3_655 ?
Bi4 Bi4 3.6421(10) 3_665 ?
Bi5 Mn1 2.945(2) 3_656 ?
Bi5 Mn1 2.945(2) 3_666 ?
Bi5 Sm1 3.2960(8) 3_666 ?
Bi5 Sm1 3.2960(7) 3_656 ?
Bi5 Bi1 3.3787(7) 3_666 ?
Bi5 Bi1 3.3787(7) 3_656 ?
Bi5 Sm2 3.5553(10) 1_556 ?
Bi6 Bi6 3.1964(9) 3_766 ?
Bi6 Bi6 3.1964(9) 3_756 ?
Bi6 Sm1 3.2808(7) 3_666 ?
Bi6 Sm1 3.2808(7) 3_656 ?
Bi6 Sm1 3.3492(10) 1_655 ?
Bi6 Bi3 3.4060(7) 3_656 ?
Bi6 Bi3 3.4060(7) 3_666 ?
