#------------------------------------------------------------------------------
#$Date: 2015-12-09 15:33:01 +0200 (Wed, 09 Dec 2015) $
#$Revision: 171117 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/70/7037017.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_7037017
loop_
_publ_author_name
'Lin, Xinsong'
'Tabassum, Danisa'
'Mar, Arthur'
_publ_section_title
;
 Narrowing the gap: from semiconductor to semimetal in the homologous
 series of rare-earth zinc arsenides RE2-yZn4As4·n(REAs) and
 Mn-substituted derivatives RE2-yMnxZn4-xAs4·n(REAs) (RE = La-Nd,
 Sm, Gd).
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              20254
_journal_page_last               20264
_journal_paper_doi               10.1039/c5dt03596a
_journal_volume                  44
_journal_year                    2015
_chemical_formula_structural     'Sm5.33 Mn0.57 Zn3.43 As8'
_chemical_formula_sum            'As8 Mn0.57 Sm5.33 Zn3.43'
_chemical_formula_weight         1656.80
_chemical_name_common
'samarium manganese zinc arsenide (5.3/0.6/3.4/8)'
_chemical_name_systematic
'samarium manganese zinc arsenide (5.3/0.6/3.4/8)'
_space_group_crystal_system      trigonal
_space_group_IT_number           166
_space_group_name_Hall           '-R 3 2"'
_space_group_name_H-M_alt        'R -3 m :H'
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   4.1691(9)
_cell_length_b                   4.1691(9)
_cell_length_c                   81.965(17)
_cell_measurement_reflns_used    2616
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      32.77
_cell_measurement_theta_min      5.22
_cell_volume                     1233.8(5)
_computing_cell_refinement       'Bruker SAINT 7.68A (Bruker, 2009)'
_computing_data_collection       'Bruker APEX 2 (Bruker, 2008)'
_computing_data_reduction        'Bruker SAINT 7.68A'
_computing_molecular_graphics    'ATOMS 5.1 (Dowty, 1999)'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker PLATFORM/SMART APEX II CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_av_unetI/netI     0.0199
_diffrn_reflns_laue_measured_fraction_full 0.997
_diffrn_reflns_laue_measured_fraction_max 0.993
_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       124
_diffrn_reflns_limit_l_min       -124
_diffrn_reflns_number            6025
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.266
_diffrn_reflns_theta_min         1.491
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    39.972
_exptl_absorpt_correction_T_max  0.6750
_exptl_absorpt_correction_T_min  0.2383
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Bruker SHELXTL (Sheldrick, 2013)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    6.690
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2136
_exptl_crystal_size_max          0.058
_exptl_crystal_size_mid          0.037
_exptl_crystal_size_min          0.012
_refine_diff_density_max         2.330
_refine_diff_density_min         -3.338
_refine_diff_density_rms         0.317
_refine_ls_extinction_coef       0.000237(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     33
_refine_ls_number_reflns         726
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.0337
_refine_ls_R_factor_gt           0.0247
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0146P)²+30.0042P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0495
_refine_ls_wR_factor_ref         0.0529
_reflns_Friedel_coverage         0.000
_reflns_number_gt                621
_reflns_number_total             726
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5dt03596a9.cif
_cod_data_source_block           Sm6-x(Mn,Zn)4As8
_cod_depositor_comments
'Adding full bibliography for 7037017--7037025.cif.'
_cod_original_cell_volume        1233.8(6)
_cod_database_code               7037017
_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.
;
_shelx_estimated_absorpt_t_min   0.205
_shelx_estimated_absorpt_t_max   0.646
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+1/3'
'x-y+2/3, -y+1/3, -z+1/3'
'-x+2/3, -x+y+1/3, -z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+2/3'
'x-y+1/3, -y+2/3, -z+2/3'
'-x+1/3, -x+y+2/3, -z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z+1/3'
'-x+y+2/3, y+1/3, z+1/3'
'x+2/3, x-y+1/3, z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+2/3'
'-x+y+1/3, y+2/3, z+2/3'
'x+1/3, x-y+2/3, z+2/3'
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
Sm1 Sm 0.0000 0.0000 0.29173(2) 0.00890(11) Uani 1 6 d S T P
Sm2 Sm 0.0000 0.0000 0.41670(2) 0.01036(12) Uani 1 6 d S T P
Sm3 Sm 0.0000 0.0000 0.5000 0.0212(7) Uani 0.332(4) 12 d S T .
Sm4 Sm 0.0000 0.0000 0.0000 0.00878(13) Uani 1 12 d S T P
Zn1 Zn 0.0000 0.0000 0.11598(2) 0.0197(3) Uani 1 6 d S T P
Zn2 Zn 0.0000 0.0000 0.19445(3) 0.0255(4) Uani 0.710(4) 6 d S T P
Mn2 Mn 0.0000 0.0000 0.18086(9) 0.0255(4) Uani 0.290(4) 6 d S T P
As1 As 0.0000 0.0000 0.06290(2) 0.00861(17) Uani 1 6 d S T P
As2 As 0.0000 0.0000 0.14657(2) 0.0157(2) Uani 1 6 d S T P
As3 As 0.0000 0.0000 0.22834(2) 0.01067(19) Uani 1 6 d S T P
As4 As 0.0000 0.0000 0.35430(2) 0.00893(17) Uani 1 6 d S T P
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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.0499 2.0058 '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'
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
As4 Sm1 As4 90.24(3) 31 31_445
As4 Sm1 As4 90.24(3) 31 31_545
As4 Sm1 As4 90.24(3) 31_445 31_545
As4 Sm1 As1 179.15(3) 31 25_445
As4 Sm1 As1 90.363(18) 31_445 25_445
As4 Sm1 As1 90.363(18) 31_545 25_445
As4 Sm1 As1 90.363(18) 31 25
As4 Sm1 As1 179.15(3) 31_445 25
As4 Sm1 As1 90.363(18) 31_545 25
As1 Sm1 As1 89.03(2) 25_445 25
As4 Sm1 As1 90.363(18) 31 25_455
As4 Sm1 As1 90.363(18) 31_445 25_455
As4 Sm1 As1 179.15(3) 31_545 25_455
As1 Sm1 As1 89.03(3) 25_445 25_455
As1 Sm1 As1 89.03(2) 25 25_455
As1 Sm2 As1 90.57(3) 7_445 7
As1 Sm2 As1 90.57(3) 7_445 7_455
As1 Sm2 As1 90.57(3) 7 7_455
As1 Sm2 As3 178.50(3) 7_445 31
As1 Sm2 As3 90.486(19) 7 31
As1 Sm2 As3 90.486(19) 7_455 31
As1 Sm2 As3 90.486(18) 7_445 31_445
As1 Sm2 As3 178.50(3) 7 31_445
As1 Sm2 As3 90.486(18) 7_455 31_445
As3 Sm2 As3 88.44(3) 31 31_445
As1 Sm2 As3 90.486(19) 7_445 31_545
As1 Sm2 As3 90.486(19) 7 31_545
As1 Sm2 As3 178.50(3) 7_455 31_545
As3 Sm2 As3 88.44(3) 31 31_545
As3 Sm2 As3 88.44(3) 31_445 31_545
As1 Sm2 Zn1 134.372(11) 7_445 7
As1 Sm2 Zn1 82.87(3) 7 7
As1 Sm2 Zn1 134.371(11) 7_455 7
As3 Sm2 Zn1 44.763(11) 31 7
As3 Sm2 Zn1 95.64(3) 31_445 7
As3 Sm2 Zn1 44.764(11) 31_545 7
As1 Sm2 Zn1 82.87(3) 7_445 7_445
As1 Sm2 Zn1 134.372(11) 7 7_445
As1 Sm2 Zn1 134.371(11) 7_455 7_445
As3 Sm2 Zn1 95.64(3) 31 7_445
As3 Sm2 Zn1 44.763(11) 31_445 7_445
As3 Sm2 Zn1 44.764(11) 31_545 7_445
Zn1 Sm2 Zn1 70.82(3) 7 7_445
As1 Sm2 Zn1 134.371(11) 7_445 7_455
As1 Sm2 Zn1 134.371(11) 7 7_455
As1 Sm2 Zn1 82.87(3) 7_455 7_455
As3 Sm2 Zn1 44.764(11) 31 7_455
As3 Sm2 Zn1 44.764(11) 31_445 7_455
As3 Sm2 Zn1 95.64(3) 31_545 7_455
Zn1 Sm2 Zn1 70.82(3) 7 7_455
Zn1 Sm2 Zn1 70.82(3) 7_445 7_455
Mn2 Sm3 Mn2 180.0(3) 31_445 7
Mn2 Sm3 Mn2 102.46(17) 31_445 31
Mn2 Sm3 Mn2 77.54(17) 7 31
Mn2 Sm3 Mn2 77.54(17) 31_445 7_445
Mn2 Sm3 Mn2 102.46(17) 7 7_445
Mn2 Sm3 Mn2 180.0(3) 31 7_445
Mn2 Sm3 Mn2 102.46(17) 31_445 31_545
Mn2 Sm3 Mn2 77.54(17) 7 31_545
Mn2 Sm3 Mn2 102.46(17) 31 31_545
Mn2 Sm3 Mn2 77.54(17) 7_445 31_545
Mn2 Sm3 Mn2 77.54(17) 31_445 7_455
Mn2 Sm3 Mn2 102.46(17) 7 7_455
Mn2 Sm3 Mn2 77.54(17) 31 7_455
Mn2 Sm3 Mn2 102.46(17) 7_445 7_455
Mn2 Sm3 Mn2 180.0(3) 31_545 7_455
Mn2 Sm3 As2 128.12(6) 31_445 31
Mn2 Sm3 As2 51.88(6) 7 31
Mn2 Sm3 As2 60.19(14) 31 31
Mn2 Sm3 As2 119.81(14) 7_445 31
Mn2 Sm3 As2 128.12(6) 31_545 31
Mn2 Sm3 As2 51.88(6) 7_455 31
Mn2 Sm3 As2 51.88(6) 31_445 7_445
Mn2 Sm3 As2 128.12(6) 7 7_445
Mn2 Sm3 As2 119.81(14) 31 7_445
Mn2 Sm3 As2 60.19(14) 7_445 7_445
Mn2 Sm3 As2 51.88(6) 31_545 7_445
Mn2 Sm3 As2 128.12(6) 7_455 7_445
As2 Sm3 As2 180.0 31 7_445
Mn2 Sm3 As2 60.19(14) 31_445 31_445
Mn2 Sm3 As2 119.81(14) 7 31_445
Mn2 Sm3 As2 128.12(6) 31 31_445
Mn2 Sm3 As2 51.88(6) 7_445 31_445
Mn2 Sm3 As2 128.12(6) 31_545 31_445
Mn2 Sm3 As2 51.88(6) 7_455 31_445
As2 Sm3 As2 91.24(3) 31 31_445
As2 Sm3 As2 88.76(3) 7_445 31_445
Mn2 Sm3 As2 119.81(14) 31_445 7
Mn2 Sm3 As2 60.19(14) 7 7
Mn2 Sm3 As2 51.88(6) 31 7
Mn2 Sm3 As2 128.12(6) 7_445 7
Mn2 Sm3 As2 51.88(6) 31_545 7
Mn2 Sm3 As2 128.12(6) 7_455 7
As2 Sm3 As2 88.76(3) 31 7
As2 Sm3 As2 91.24(3) 7_445 7
As2 Sm3 As2 180.00(3) 31_445 7
Mn2 Sm3 As2 128.12(6) 31_445 31_545
Mn2 Sm3 As2 51.88(6) 7 31_545
Mn2 Sm3 As2 128.12(6) 31 31_545
Mn2 Sm3 As2 51.88(6) 7_445 31_545
Mn2 Sm3 As2 60.19(14) 31_545 31_545
Mn2 Sm3 As2 119.81(14) 7_455 31_545
As2 Sm3 As2 91.24(3) 31 31_545
As2 Sm3 As2 88.76(3) 7_445 31_545
As2 Sm3 As2 91.24(3) 31_445 31_545
As2 Sm3 As2 88.76(3) 7 31_545
Mn2 Sm3 As2 51.88(6) 31_445 7_455
Mn2 Sm3 As2 128.12(6) 7 7_455
Mn2 Sm3 As2 51.88(6) 31 7_455
Mn2 Sm3 As2 128.12(6) 7_445 7_455
Mn2 Sm3 As2 119.81(14) 31_545 7_455
Mn2 Sm3 As2 60.19(14) 7_455 7_455
As2 Sm3 As2 88.76(3) 31 7_455
As2 Sm3 As2 91.24(3) 7_445 7_455
As2 Sm3 As2 88.76(3) 31_445 7_455
As2 Sm3 As2 91.24(3) 7 7_455
As2 Sm3 As2 180.00(3) 31_545 7_455
As4 Sm4 As4 180.00(3) 25_445 13_554
As4 Sm4 As4 89.63(2) 25_445 25
As4 Sm4 As4 90.37(2) 13_554 25
As4 Sm4 As4 90.37(2) 25_445 13_444
As4 Sm4 As4 89.63(2) 13_554 13_444
As4 Sm4 As4 180.00(3) 25 13_444
As4 Sm4 As4 90.37(2) 25_445 13_544
As4 Sm4 As4 89.63(2) 13_554 13_544
As4 Sm4 As4 90.37(2) 25 13_544
As4 Sm4 As4 89.63(2) 13_444 13_544
As4 Sm4 As4 89.63(2) 25_445 25_455
As4 Sm4 As4 90.37(2) 13_554 25_455
As4 Sm4 As4 89.63(2) 25 25_455
As4 Sm4 As4 90.37(2) 13_444 25_455
As4 Sm4 As4 180.00(3) 13_544 25_455
As2 Zn1 As3 110.52(3) . 25_445
As2 Zn1 As3 110.52(3) . 25
As3 Zn1 As3 108.40(4) 25_445 25
As2 Zn1 As3 110.52(3) . 25_455
As3 Zn1 As3 108.40(4) 25_445 25_455
As3 Zn1 As3 108.40(4) 25 25_455
As2 Zn1 Zn2 52.05(4) . 25
As3 Zn1 Zn2 125.791(19) 25_445 25
As3 Zn1 Zn2 58.47(4) 25 25
As3 Zn1 Zn2 125.790(19) 25_455 25
As2 Zn1 Zn2 52.05(4) . 25_445
As3 Zn1 Zn2 58.47(4) 25_445 25_445
As3 Zn1 Zn2 125.791(19) 25 25_445
As3 Zn1 Zn2 125.790(19) 25_455 25_445
Zn2 Zn1 Zn2 86.14(6) 25 25_445
As2 Zn1 Zn2 52.05(4) . 25_455
As3 Zn1 Zn2 125.790(19) 25_445 25_455
As3 Zn1 Zn2 125.790(19) 25 25_455
As3 Zn1 Zn2 58.47(4) 25_455 25_455
Zn2 Zn1 Zn2 86.14(6) 25 25_455
Zn2 Zn1 Zn2 86.14(6) 25_445 25_455
As2 Zn1 Sm2 138.005(17) . 13_444
As3 Zn1 Sm2 54.98(2) 25_445 13_444
As3 Zn1 Sm2 111.48(5) 25 13_444
As3 Zn1 Sm2 54.98(2) 25_455 13_444
Zn2 Zn1 Sm2 169.95(5) 25 13_444
Zn2 Zn1 Sm2 101.15(3) 25_445 13_444
Zn2 Zn1 Sm2 101.15(3) 25_455 13_444
As2 Zn1 Sm2 138.005(17) . 13_554
As3 Zn1 Sm2 111.48(5) 25_445 13_554
As3 Zn1 Sm2 54.98(2) 25 13_554
As3 Zn1 Sm2 54.98(2) 25_455 13_554
Zn2 Zn1 Sm2 101.15(3) 25 13_554
Zn2 Zn1 Sm2 169.95(5) 25_445 13_554
Zn2 Zn1 Sm2 101.15(3) 25_455 13_554
Sm2 Zn1 Sm2 70.82(3) 13_444 13_554
As2 Zn1 Sm2 138.005(17) . 13_544
As3 Zn1 Sm2 54.98(2) 25_445 13_544
As3 Zn1 Sm2 54.98(2) 25 13_544
As3 Zn1 Sm2 111.48(5) 25_455 13_544
Zn2 Zn1 Sm2 101.15(3) 25 13_544
Zn2 Zn1 Sm2 101.15(3) 25_445 13_544
Zn2 Zn1 Sm2 169.95(5) 25_455 13_544
Sm2 Zn1 Sm2 70.82(3) 13_444 13_544
Sm2 Zn1 Sm2 70.82(3) 13_554 13_544
Mn2 Zn2 As2 75.34(6) . 25_445
Mn2 Zn2 As2 75.34(6) . 25
As2 Zn2 As2 113.82(5) 25_445 25
Mn2 Zn2 As2 75.34(6) . 25_455
As2 Zn2 As2 113.82(5) 25_445 25_455
As2 Zn2 As2 113.82(5) 25 25_455
Mn2 Zn2 As3 180.0 . .
As2 Zn2 As3 104.66(6) 25_445 .
As2 Zn2 As3 104.66(6) 25 .
As2 Zn2 As3 104.66(6) 25_455 .
Mn2 Zn2 Zn1 127.95(4) . 25
As2 Zn2 Zn1 122.49(4) 25_445 25
As2 Zn2 Zn1 52.61(4) 25 25
As2 Zn2 Zn1 122.49(4) 25_455 25
As3 Zn2 Zn1 52.05(4) . 25
Mn2 Zn2 Zn1 127.95(4) . 25_445
As2 Zn2 Zn1 52.61(4) 25_445 25_445
As2 Zn2 Zn1 122.49(4) 25 25_445
As2 Zn2 Zn1 122.49(4) 25_455 25_445
As3 Zn2 Zn1 52.05(4) . 25_445
Zn1 Zn2 Zn1 86.14(6) 25 25_445
Mn2 Zn2 Zn1 127.95(4) . 25_455
As2 Zn2 Zn1 122.49(4) 25_445 25_455
As2 Zn2 Zn1 122.49(4) 25 25_455
As2 Zn2 Zn1 52.61(4) 25_455 25_455
As3 Zn2 Zn1 52.05(4) . 25_455
Zn1 Zn2 Zn1 86.14(6) 25 25_455
Zn1 Zn2 Zn1 86.14(6) 25_445 25_455
Mn2 Zn2 Sm3 46.58(3) . 13_444
As2 Zn2 Sm3 58.31(3) 25_445 13_444
As2 Zn2 Sm3 121.92(8) 25 13_444
As2 Zn2 Sm3 58.31(3) 25_455 13_444
As3 Zn2 Sm3 133.42(3) . 13_444
Zn1 Zn2 Sm3 174.53(6) 25 13_444
Zn1 Zn2 Sm3 97.83(2) 25_445 13_444
Zn1 Zn2 Sm3 97.83(2) 25_455 13_444
Mn2 Zn2 Sm3 46.58(3) . 13_554
As2 Zn2 Sm3 121.92(8) 25_445 13_554
As2 Zn2 Sm3 58.31(3) 25 13_554
As2 Zn2 Sm3 58.31(3) 25_455 13_554
As3 Zn2 Sm3 133.42(3) . 13_554
Zn1 Zn2 Sm3 97.83(2) 25 13_554
Zn1 Zn2 Sm3 174.53(6) 25_445 13_554
Zn1 Zn2 Sm3 97.83(2) 25_455 13_554
Sm3 Zn2 Sm3 77.96(4) 13_444 13_554
Mn2 Zn2 Sm3 46.58(3) . 13_544
As2 Zn2 Sm3 58.31(3) 25_445 13_544
As2 Zn2 Sm3 58.31(3) 25 13_544
As2 Zn2 Sm3 121.92(8) 25_455 13_544
As3 Zn2 Sm3 133.42(3) . 13_544
Zn1 Zn2 Sm3 97.83(2) 25 13_544
Zn1 Zn2 Sm3 97.83(2) 25_445 13_544
Zn1 Zn2 Sm3 174.53(6) 25_455 13_544
Sm3 Zn2 Sm3 77.96(4) 13_444 13_544
Sm3 Zn2 Sm3 77.96(4) 13_554 13_544
Zn2 Mn2 As2 78.63(17) . 25
Zn2 Mn2 As2 78.63(17) . 25_445
As2 Mn2 As2 116.21(11) 25 25_445
Zn2 Mn2 As2 78.63(17) . 25_455
As2 Mn2 As2 116.21(11) 25 25_455
As2 Mn2 As2 116.21(11) 25_445 25_455
Zn2 Mn2 Sm3 115.80(14) . 13_444
As2 Mn2 Sm3 165.6(3) 25 13_444
As2 Mn2 Sm3 69.18(4) 25_445 13_444
As2 Mn2 Sm3 69.18(4) 25_455 13_444
Zn2 Mn2 Sm3 115.80(14) . 13_554
As2 Mn2 Sm3 69.18(4) 25 13_554
As2 Mn2 Sm3 165.6(3) 25_445 13_554
As2 Mn2 Sm3 69.18(4) 25_455 13_554
Sm3 Mn2 Sm3 102.47(17) 13_444 13_554
Zn2 Mn2 Sm3 115.80(14) . 13_544
As2 Mn2 Sm3 69.18(4) 25 13_544
As2 Mn2 Sm3 69.18(4) 25_445 13_544
As2 Mn2 Sm3 165.6(3) 25_455 13_544
Sm3 Mn2 Sm3 102.46(17) 13_444 13_544
Sm3 Mn2 Sm3 102.46(17) 13_554 13_544
Zn2 Mn2 As2 180.0 . .
As2 Mn2 As2 101.37(17) 25 .
As2 Mn2 As2 101.37(17) 25_445 .
As2 Mn2 As2 101.37(17) 25_455 .
Sm3 Mn2 As2 64.20(14) 13_444 .
Sm3 Mn2 As2 64.20(14) 13_554 .
Sm3 Mn2 As2 64.20(14) 13_544 .
Sm2 As1 Sm2 90.57(3) 13_554 13_444
Sm2 As1 Sm2 90.57(3) 13_554 13_544
Sm2 As1 Sm2 90.57(3) 13_444 13_544
Sm2 As1 Sm1 178.92(3) 13_554 25_445
Sm2 As1 Sm1 90.191(14) 13_444 25_445
Sm2 As1 Sm1 90.192(14) 13_544 25_445
Sm2 As1 Sm1 90.191(14) 13_554 25
Sm2 As1 Sm1 178.92(3) 13_444 25
Sm2 As1 Sm1 90.192(14) 13_544 25
Sm1 As1 Sm1 89.04(3) 25_445 25
Sm2 As1 Sm1 90.192(14) 13_554 25_455
Sm2 As1 Sm1 90.192(14) 13_444 25_455
Sm2 As1 Sm1 178.92(3) 13_544 25_455
Sm1 As1 Sm1 89.04(3) 25_445 25_455
Sm1 As1 Sm1 89.04(3) 25 25_455
Mn2 As2 Mn2 116.21(11) 25 25_445
Mn2 As2 Mn2 116.21(11) 25 25_455
Mn2 As2 Mn2 116.21(11) 25_445 25_455
Mn2 As2 Zn2 121.61(3) 25 25_445
Mn2 As2 Zn2 26.03(17) 25_445 25_445
Mn2 As2 Zn2 121.61(3) 25_455 25_445
Mn2 As2 Zn2 26.03(17) 25 25
Mn2 As2 Zn2 121.61(3) 25_445 25
Mn2 As2 Zn2 121.61(3) 25_455 25
Zn2 As2 Zn2 113.83(4) 25_445 25
Mn2 As2 Zn2 121.61(3) 25 25_455
Mn2 As2 Zn2 121.61(3) 25_445 25_455
Mn2 As2 Zn2 26.03(17) 25_455 25_455
Zn2 As2 Zn2 113.83(4) 25_445 25_455
Zn2 As2 Zn2 113.83(4) 25 25_455
Mn2 As2 Zn1 101.38(17) 25 .
Mn2 As2 Zn1 101.38(17) 25_445 .
Mn2 As2 Zn1 101.38(17) 25_455 .
Zn2 As2 Zn1 75.34(6) 25_445 .
Zn2 As2 Zn1 75.34(6) 25 .
Zn2 As2 Zn1 75.34(6) 25_455 .
Mn2 As2 Mn2 78.62(17) 25 .
Mn2 As2 Mn2 78.62(17) 25_445 .
Mn2 As2 Mn2 78.62(17) 25_455 .
Zn2 As2 Mn2 104.66(6) 25_445 .
Zn2 As2 Mn2 104.66(6) 25 .
Zn2 As2 Mn2 104.66(6) 25_455 .
Zn1 As2 Mn2 180.0 . .
Mn2 As2 Sm3 58.94(9) 25 13_554
Mn2 As2 Sm3 134.24(17) 25_445 13_554
Mn2 As2 Sm3 58.94(9) 25_455 13_554
Zn2 As2 Sm3 160.27(7) 25_445 13_554
Zn2 As2 Sm3 75.15(4) 25 13_554
Zn2 As2 Sm3 75.15(4) 25_455 13_554
Zn1 As2 Sm3 124.389(19) . 13_554
Mn2 As2 Sm3 55.611(19) . 13_554
Mn2 As2 Sm3 134.24(17) 25 13_444
Mn2 As2 Sm3 58.94(9) 25_445 13_444
Mn2 As2 Sm3 58.94(9) 25_455 13_444
Zn2 As2 Sm3 75.15(4) 25_445 13_444
Zn2 As2 Sm3 160.27(7) 25 13_444
Zn2 As2 Sm3 75.15(4) 25_455 13_444
Zn1 As2 Sm3 124.389(19) . 13_444
Mn2 As2 Sm3 55.611(19) . 13_444
Sm3 As2 Sm3 91.23(3) 13_554 13_444
Mn2 As2 Sm3 58.94(9) 25 13_544
Mn2 As2 Sm3 58.94(9) 25_445 13_544
Mn2 As2 Sm3 134.24(17) 25_455 13_544
Zn2 As2 Sm3 75.15(4) 25_445 13_544
Zn2 As2 Sm3 75.15(4) 25 13_544
Zn2 As2 Sm3 160.27(7) 25_455 13_544
Zn1 As2 Sm3 124.388(19) . 13_544
Mn2 As2 Sm3 55.612(19) . 13_544
Sm3 As2 Sm3 91.23(3) 13_554 13_544
Sm3 As2 Sm3 91.23(3) 13_444 13_544
Zn1 As3 Zn1 108.40(4) 25_445 25
Zn1 As3 Zn1 108.40(4) 25_445 25_455
Zn1 As3 Zn1 108.40(4) 25 25_455
Zn1 As3 Zn2 69.48(3) 25_445 .
Zn1 As3 Zn2 69.48(3) 25 .
Zn1 As3 Zn2 69.48(3) 25_455 .
Zn1 As3 Sm2 164.15(4) 25_445 31
Zn1 As3 Sm2 80.26(2) 25 31
Zn1 As3 Sm2 80.26(2) 25_455 31
Zn2 As3 Sm2 126.368(18) . 31
Zn1 As3 Sm2 80.26(2) 25_445 31_445
Zn1 As3 Sm2 164.15(4) 25 31_445
Zn1 As3 Sm2 80.26(2) 25_455 31_445
Zn2 As3 Sm2 126.368(18) . 31_445
Sm2 As3 Sm2 88.43(3) 31 31_445
Zn1 As3 Sm2 80.26(2) 25_445 31_545
Zn1 As3 Sm2 80.26(2) 25 31_545
Zn1 As3 Sm2 164.15(4) 25_455 31_545
Zn2 As3 Sm2 126.367(18) . 31_545
Sm2 As3 Sm2 88.43(3) 31 31_545
Sm2 As3 Sm2 88.43(3) 31_445 31_545
Sm1 As4 Sm1 90.24(3) 31 31_445
Sm1 As4 Sm1 90.24(3) 31 31_545
Sm1 As4 Sm1 90.24(3) 31_445 31_545
Sm1 As4 Sm4 179.57(3) 31 7_445
Sm1 As4 Sm4 90.065(12) 31_445 7_445
Sm1 As4 Sm4 90.066(12) 31_545 7_445
Sm1 As4 Sm4 90.065(12) 31 7
Sm1 As4 Sm4 179.57(3) 31_445 7
Sm1 As4 Sm4 90.066(12) 31_545 7
Sm4 As4 Sm4 89.63(2) 7_445 7
Sm1 As4 Sm4 90.066(12) 31 7_455
Sm1 As4 Sm4 90.066(12) 31_445 7_455
Sm1 As4 Sm4 179.57(3) 31_545 7_455
Sm4 As4 Sm4 89.63(2) 7_445 7_455
Sm4 As4 Sm4 89.63(2) 7 7_455
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sm1 As4 2.9420(8) 31
Sm1 As4 2.9419(8) 31_445
Sm1 As4 2.9420(8) 31_545
Sm1 As1 2.9732(7) 25_445
Sm1 As1 2.9732(7) 25
Sm1 As1 2.9732(7) 25_455
Sm2 As1 2.9335(7) 7_445
Sm2 As1 2.9335(8) 7
Sm2 As1 2.9335(7) 7_455
Sm2 As3 2.9889(8) 31
Sm2 As3 2.9889(8) 31_445
Sm2 As3 2.9890(8) 31_545
Sm2 Zn1 3.5976(11) 7
Sm2 Zn1 3.5976(11) 7_445
Sm2 Zn1 3.5976(11) 7_455
Sm3 Mn2 2.674(3) 31_445
Sm3 Mn2 2.674(3) 7
Sm3 Mn2 2.674(3) 31
Sm3 Mn2 2.674(3) 7_445
Sm3 Mn2 2.674(3) 31_545
Sm3 Mn2 2.674(3) 7_455
Sm3 As2 2.9167(8) 31
Sm3 As2 2.9167(8) 7_445
Sm3 As2 2.9167(8) 31_445
Sm3 As2 2.9167(8) 7
Sm3 As2 2.9167(8) 31_545
Sm3 As2 2.9167(8) 7_455
Sm4 As4 2.9575(7) 25_445
Sm4 As4 2.9575(7) 13_554
Sm4 As4 2.9575(7) 25
Sm4 As4 2.9575(7) 13_444
Sm4 As4 2.9575(7) 13_544
Sm4 As4 2.9575(7) 25_455
Zn1 As2 2.5070(18) .
Zn1 As3 2.5701(8) 25_445
Zn1 As3 2.5701(8) 25
Zn1 As3 2.5701(8) 25_455
Zn1 Zn2 3.0527(17) 25
Zn1 Zn2 3.0527(17) 25_445
Zn1 Zn2 3.0527(17) 25_455
Zn1 Sm2 3.5976(11) 13_444
Zn1 Sm2 3.5976(11) 13_554
Zn1 Sm2 3.5976(12) 13_544
Zn2 Mn2 1.114(7) .
Zn2 As2 2.4880(8) 25_445
Zn2 As2 2.4880(8) 25
Zn2 As2 2.4881(8) 25_455
Zn2 As3 2.778(3) .
Zn2 Zn1 3.0525(17) 25
Zn2 Zn1 3.0525(17) 25_445
Zn2 Zn1 3.0525(17) 25_455
Zn2 Sm3 3.3138(16) 13_444
Zn2 Sm3 3.3138(16) 13_554
Zn2 Sm3 3.3138(16) 13_544
Mn2 As2 2.4552(16) 25
Mn2 As2 2.4552(16) 25_445
Mn2 As2 2.4552(16) 25_455
Mn2 Sm3 2.674(3) 13_444
Mn2 Sm3 2.674(3) 13_554
Mn2 Sm3 2.674(3) 13_544
Mn2 As2 2.811(7) .
As1 Sm2 2.9335(7) 13_554
As1 Sm2 2.9335(7) 13_444
As1 Sm2 2.9335(7) 13_544
As1 Sm1 2.9730(8) 25_445
As1 Sm1 2.9730(8) 25
As1 Sm1 2.9731(8) 25_455
As2 Mn2 2.4553(16) 25
As2 Mn2 2.4553(16) 25_445
As2 Mn2 2.4553(16) 25_455
As2 Zn2 2.4880(8) 25_445
As2 Zn2 2.4880(8) 25
As2 Zn2 2.4880(8) 25_455
As2 Sm3 2.9168(8) 13_554
As2 Sm3 2.9168(8) 13_444
As2 Sm3 2.9168(8) 13_544
As3 Zn1 2.5701(8) 25_445
As3 Zn1 2.5701(8) 25
As3 Zn1 2.5701(8) 25_455
As3 Sm2 2.9892(8) 31
As3 Sm2 2.9892(8) 31_445
As3 Sm2 2.9893(8) 31_545
As4 Sm1 2.9418(8) 31
As4 Sm1 2.9418(8) 31_445
As4 Sm1 2.9419(8) 31_545
As4 Sm4 2.9576(7) 7_445
As4 Sm4 2.9576(7) 7
As4 Sm4 2.9576(7) 7_455
