#------------------------------------------------------------------------------
#$Date: 2016-03-23 23:36:17 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179508 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/05/4340523.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_4340523
loop_
_publ_author_name
'Lin, Xinsong'
'Tabassum, Danisa'
'Rudyk, Brent W.'
'Mar, Arthur'
_publ_section_title
;
 Manganese-Substituted Rare-Earth Zinc Arsenides RE1-yMnxZn2-xAs2 (RE =
 Eu-Lu) and RE2-yMnxZn4-xAs4 (RE = La-Nd, Sm, Gd).
;
_journal_issue                   16
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8431
_journal_page_last               8441
_journal_paper_doi               10.1021/ic501053v
_journal_volume                  53
_journal_year                    2014
_chemical_formula_structural     'Sm1.24 Mn0.87 Zn3.13 As4'
_chemical_formula_sum            'As4 Mn0.87 Sm1.24 Zn3.13'
_chemical_formula_weight         738.52
_chemical_name_common
'samarium manganese zinc arsenide (1.2/0.9/3.1/4)'
_chemical_name_systematic
'samarium manganese zinc arsenide (1.2/0.9/3.1/4)'
_space_group_crystal_system      trigonal
_space_group_IT_number           164
_space_group_name_Hall           '-P 3 2"'
_space_group_name_H-M_alt        'P -3 m 1'
_symmetry_space_group_name_Hall  '-P 3 2"'
_symmetry_space_group_name_H-M   'P -3 m 1'
_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            1
_cell_length_a                   4.1240(19)
_cell_length_b                   4.1240(19)
_cell_length_c                   13.507(6)
_cell_measurement_reflns_used    156
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.16
_cell_measurement_theta_min      6.04
_cell_volume                     198.94(16)
_computing_cell_refinement       'Bruker SAINT 8.32B (Bruker, 2011)'
_computing_data_collection       'Bruker APEX 2 (Bruker, 2008)'
_computing_data_reduction        'Bruker SAINT 8.32B'
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker PLATFORM/SMART APEX II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1590
_diffrn_reflns_av_unetI/netI     0.0794
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_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       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            2802
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.961
_diffrn_reflns_theta_min         1.508
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    36.044
_exptl_absorpt_correction_T_max  0.6530
_exptl_absorpt_correction_T_min  0.5492
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Bruker SHELXTL 6.12 (Sheldrick, 2001)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    6.164
_exptl_crystal_description       irregular
_exptl_crystal_F_000             325
_exptl_crystal_size_max          0.021
_exptl_crystal_size_mid          0.021
_exptl_crystal_size_min          0.020
_refine_diff_density_max         2.556
_refine_diff_density_min         -3.655
_refine_diff_density_rms         0.546
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     22
_refine_ls_number_reflns         352
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.1008
_refine_ls_R_factor_gt           0.0511
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0608P)²+5.9190P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1329
_refine_ls_wR_factor_ref         0.1530
_reflns_Friedel_coverage         0.000
_reflns_number_gt                224
_reflns_number_total             352
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic501053v_si_003.cif
_cod_data_source_block           Sm(Mn,Zn)4As4
_cod_depositor_comments
'Adding full bibliography for 4340510--4340524.cif.'
_cod_original_cell_volume        198.9(2)
_cod_database_code               4340523
#BEGIN Tags that were not found in dictionaries:
_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   0.518
_shelx_estimated_absorpt_t_max   0.533
_shelxl_version_number           2013-4
#END Tags that were not found in dictionaries
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, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, 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_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 0.5000 0.031(3) Uani 0.240(10) 12 d S T .
Sm2 Sm 0.0000 0.0000 0.0000 0.0226(6) Uani 1 12 d S T P
Zn1 Zn 0.3333 0.6667 0.3324(7) 0.024(2) Uani 0.564(18) 6 d S T P
Zn2 Zn 0.3333 0.6667 0.8035(2) 0.0196(8) Uani 1 6 d S T P
Mn Mn 0.3333 0.6667 0.4086(14) 0.034(4) Uani 0.436(18) 6 d S T P
As1 As 0.3333 0.6667 0.12714(19) 0.0132(6) Uani 1 6 d S T P
As2 As 0.3333 0.6667 0.6185(2) 0.0186(6) 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
Mn Sm1 Mn 79.5(5) . 7_666
Mn Sm1 Mn 100.5(5) . 1_445
Mn Sm1 Mn 180.0 7_666 1_445
Mn Sm1 Mn 180.0 . 7_556
Mn Sm1 Mn 100.5(5) 7_666 7_556
Mn Sm1 Mn 79.5(5) 1_445 7_556
Mn Sm1 Mn 79.5(5) . 7_566
Mn Sm1 Mn 100.5(5) 7_666 7_566
Mn Sm1 Mn 79.5(5) 1_445 7_566
Mn Sm1 Mn 100.5(5) 7_556 7_566
Mn Sm1 Mn 100.5(5) . 1_545
Mn Sm1 Mn 79.5(5) 7_666 1_545
Mn Sm1 Mn 100.5(5) 1_445 1_545
Mn Sm1 Mn 79.5(5) 7_556 1_545
Mn Sm1 Mn 180.0(7) 7_566 1_545
Mn Sm1 As2 61.3(4) . .
Mn Sm1 As2 51.31(14) 7_666 .
Mn Sm1 As2 128.69(14) 1_445 .
Mn Sm1 As2 118.7(4) 7_556 .
Mn Sm1 As2 51.31(14) 7_566 .
Mn Sm1 As2 128.69(14) 1_545 .
Mn Sm1 As2 118.7(4) . 7_556
Mn Sm1 As2 128.69(14) 7_666 7_556
Mn Sm1 As2 51.31(14) 1_445 7_556
Mn Sm1 As2 61.3(4) 7_556 7_556
Mn Sm1 As2 128.69(14) 7_566 7_556
Mn Sm1 As2 51.31(14) 1_545 7_556
As2 Sm1 As2 180.0 . 7_556
Mn Sm1 As2 51.31(14) . 7_666
Mn Sm1 As2 61.3(4) 7_666 7_666
Mn Sm1 As2 118.7(4) 1_445 7_666
Mn Sm1 As2 128.69(14) 7_556 7_666
Mn Sm1 As2 128.69(14) 7_566 7_666
Mn Sm1 As2 51.31(14) 1_545 7_666
As2 Sm1 As2 88.10(7) . 7_666
As2 Sm1 As2 91.90(7) 7_556 7_666
Mn Sm1 As2 128.69(14) . 1_445
Mn Sm1 As2 118.7(4) 7_666 1_445
Mn Sm1 As2 61.3(4) 1_445 1_445
Mn Sm1 As2 51.31(14) 7_556 1_445
Mn Sm1 As2 51.31(14) 7_566 1_445
Mn Sm1 As2 128.69(14) 1_545 1_445
As2 Sm1 As2 91.90(7) . 1_445
As2 Sm1 As2 88.10(7) 7_556 1_445
As2 Sm1 As2 180.0 7_666 1_445
Mn Sm1 As2 51.31(14) . 7_566
Mn Sm1 As2 128.69(14) 7_666 7_566
Mn Sm1 As2 51.31(14) 1_445 7_566
Mn Sm1 As2 128.69(14) 7_556 7_566
Mn Sm1 As2 61.3(4) 7_566 7_566
Mn Sm1 As2 118.7(4) 1_545 7_566
As2 Sm1 As2 88.10(7) . 7_566
As2 Sm1 As2 91.90(7) 7_556 7_566
As2 Sm1 As2 91.90(7) 7_666 7_566
As2 Sm1 As2 88.10(7) 1_445 7_566
Mn Sm1 As2 128.69(14) . 1_545
Mn Sm1 As2 51.31(14) 7_666 1_545
Mn Sm1 As2 128.69(14) 1_445 1_545
Mn Sm1 As2 51.31(14) 7_556 1_545
Mn Sm1 As2 118.7(4) 7_566 1_545
Mn Sm1 As2 61.3(4) 1_545 1_545
As2 Sm1 As2 91.90(7) . 1_545
As2 Sm1 As2 88.10(7) 7_556 1_545
As2 Sm1 As2 88.10(7) 7_666 1_545
As2 Sm1 As2 91.90(7) 1_445 1_545
As2 Sm1 As2 180.00(9) 7_566 1_545
As1 Sm2 As1 180.0 . 7
As1 Sm2 As1 90.76(6) . 7_665
As1 Sm2 As1 89.24(6) 7 7_665
As1 Sm2 As1 89.24(6) . 1_445
As1 Sm2 As1 90.76(6) 7 1_445
As1 Sm2 As1 180.00(8) 7_665 1_445
As1 Sm2 As1 90.76(6) . 7_565
As1 Sm2 As1 89.24(6) 7 7_565
As1 Sm2 As1 89.24(6) 7_665 7_565
As1 Sm2 As1 90.76(6) 1_445 7_565
As1 Sm2 As1 89.24(6) . 1_545
As1 Sm2 As1 90.76(6) 7 1_545
As1 Sm2 As1 90.76(6) 7_665 1_545
As1 Sm2 As1 89.24(6) 1_445 1_545
As1 Sm2 As1 180.00(8) 7_565 1_545
As1 Sm2 Zn2 134.93(3) . 1_444
As1 Sm2 Zn2 45.07(3) 7 1_444
As1 Sm2 Zn2 96.09(6) 7_665 1_444
As1 Sm2 Zn2 83.91(6) 1_445 1_444
As1 Sm2 Zn2 45.07(3) 7_565 1_444
As1 Sm2 Zn2 134.93(3) 1_545 1_444
As1 Sm2 Zn2 45.07(3) . 7_666
As1 Sm2 Zn2 134.93(3) 7 7_666
As1 Sm2 Zn2 83.91(6) 7_665 7_666
As1 Sm2 Zn2 96.09(6) 1_445 7_666
As1 Sm2 Zn2 134.93(3) 7_565 7_666
As1 Sm2 Zn2 45.07(3) 1_545 7_666
Zn2 Sm2 Zn2 180.00(7) 1_444 7_666
As1 Sm2 Zn2 96.10(6) . 7_556
As1 Sm2 Zn2 83.91(6) 7 7_556
As1 Sm2 Zn2 134.93(3) 7_665 7_556
As1 Sm2 Zn2 45.07(3) 1_445 7_556
As1 Sm2 Zn2 134.93(3) 7_565 7_556
As1 Sm2 Zn2 45.07(3) 1_545 7_556
Zn2 Sm2 Zn2 109.33(6) 1_444 7_556
Zn2 Sm2 Zn2 70.67(6) 7_666 7_556
As1 Sm2 Zn2 83.90(7) . 1_554
As1 Sm2 Zn2 96.09(6) 7 1_554
As1 Sm2 Zn2 45.07(3) 7_665 1_554
As1 Sm2 Zn2 134.93(3) 1_445 1_554
As1 Sm2 Zn2 45.07(3) 7_565 1_554
As1 Sm2 Zn2 134.93(3) 1_545 1_554
Zn2 Sm2 Zn2 70.67(6) 1_444 1_554
Zn2 Sm2 Zn2 109.33(6) 7_666 1_554
Zn2 Sm2 Zn2 180.0 7_556 1_554
As1 Sm2 Zn2 134.93(3) . 1_544
As1 Sm2 Zn2 45.07(3) 7 1_544
As1 Sm2 Zn2 45.07(3) 7_665 1_544
As1 Sm2 Zn2 134.93(3) 1_445 1_544
As1 Sm2 Zn2 96.10(6) 7_565 1_544
As1 Sm2 Zn2 83.90(6) 1_545 1_544
Zn2 Sm2 Zn2 70.66(6) 1_444 1_544
Zn2 Sm2 Zn2 109.34(6) 7_666 1_544
Zn2 Sm2 Zn2 109.34(6) 7_556 1_544
Zn2 Sm2 Zn2 70.66(6) 1_554 1_544
As1 Sm2 Zn2 45.07(3) . 7_566
As1 Sm2 Zn2 134.93(3) 7 7_566
As1 Sm2 Zn2 134.93(3) 7_665 7_566
As1 Sm2 Zn2 45.07(3) 1_445 7_566
As1 Sm2 Zn2 83.90(6) 7_565 7_566
As1 Sm2 Zn2 96.10(6) 1_545 7_566
Zn2 Sm2 Zn2 109.34(6) 1_444 7_566
Zn2 Sm2 Zn2 70.66(6) 7_666 7_566
Zn2 Sm2 Zn2 70.66(6) 7_556 7_566
Zn2 Sm2 Zn2 109.34(6) 1_554 7_566
Zn2 Sm2 Zn2 180.00(7) 1_544 7_566
Mn Zn1 As2 74.4(2) . 7_666
Mn Zn1 As2 74.4(2) . 7_676
As2 Zn1 As2 113.1(2) 7_666 7_676
Mn Zn1 As2 74.4(2) . 7_566
As2 Zn1 As2 113.1(2) 7_666 7_566
As2 Zn1 As2 113.1(2) 7_676 7_566
Mn Zn1 As1 180.0 . .
As2 Zn1 As1 105.6(2) 7_666 .
As2 Zn1 As1 105.6(2) 7_676 .
As2 Zn1 As1 105.6(2) 7_566 .
Mn Zn1 Zn2 127.62(16) . 7_666
As2 Zn1 Zn2 53.20(11) 7_666 7_666
As2 Zn1 Zn2 123.05(15) 7_676 7_666
As2 Zn1 Zn2 123.05(15) 7_566 7_666
As1 Zn1 Zn2 52.38(16) . 7_666
Mn Zn1 Zn2 127.62(16) . 7_566
As2 Zn1 Zn2 123.05(15) 7_666 7_566
As2 Zn1 Zn2 123.05(15) 7_676 7_566
As2 Zn1 Zn2 53.20(11) 7_566 7_566
As1 Zn1 Zn2 52.38(16) . 7_566
Zn2 Zn1 Zn2 86.6(2) 7_666 7_566
Mn Zn1 Zn2 127.62(16) . 7_676
As2 Zn1 Zn2 123.05(15) 7_666 7_676
As2 Zn1 Zn2 53.20(11) 7_676 7_676
As2 Zn1 Zn2 123.05(15) 7_566 7_676
As1 Zn1 Zn2 52.38(16) . 7_676
Zn2 Zn1 Zn2 86.6(2) 7_666 7_676
Zn2 Zn1 Zn2 86.6(2) 7_566 7_676
Mn Zn1 Sm1 46.44(13) . 1_665
As2 Zn1 Sm1 57.72(14) 7_666 1_665
As2 Zn1 Sm1 57.72(14) 7_676 1_665
As2 Zn1 Sm1 120.9(4) 7_566 1_665
As1 Zn1 Sm1 133.56(13) . 1_665
Zn2 Zn1 Sm1 97.68(5) 7_666 1_665
Zn2 Zn1 Sm1 174.1(3) 7_566 1_665
Zn2 Zn1 Sm1 97.68(5) 7_676 1_665
Mn Zn1 Sm1 46.44(13) . 1_565
As2 Zn1 Sm1 120.9(4) 7_666 1_565
As2 Zn1 Sm1 57.72(14) 7_676 1_565
As2 Zn1 Sm1 57.72(14) 7_566 1_565
As1 Zn1 Sm1 133.56(13) . 1_565
Zn2 Zn1 Sm1 174.1(3) 7_666 1_565
Zn2 Zn1 Sm1 97.68(5) 7_566 1_565
Zn2 Zn1 Sm1 97.68(5) 7_676 1_565
Sm1 Zn1 Sm1 77.7(2) 1_665 1_565
Mn Zn1 Sm1 46.44(13) . .
As2 Zn1 Sm1 57.72(14) 7_666 .
As2 Zn1 Sm1 120.9(4) 7_676 .
As2 Zn1 Sm1 57.72(14) 7_566 .
As1 Zn1 Sm1 133.56(13) . .
Zn2 Zn1 Sm1 97.68(5) 7_666 .
Zn2 Zn1 Sm1 97.68(5) 7_566 .
Zn2 Zn1 Sm1 174.1(3) 7_676 .
Sm1 Zn1 Sm1 77.7(2) 1_665 .
Sm1 Zn1 Sm1 77.7(2) 1_565 .
As2 Zn2 As1 111.47(8) . 7_666
As2 Zn2 As1 111.47(8) . 7_676
As1 Zn2 As1 107.40(9) 7_666 7_676
As2 Zn2 As1 111.47(8) . 7_566
As1 Zn2 As1 107.40(9) 7_666 7_566
As1 Zn2 As1 107.39(9) 7_676 7_566
As2 Zn2 Zn1 52.38(16) . 7_666
As1 Zn2 Zn1 59.10(16) 7_666 7_666
As1 Zn2 Zn1 126.30(4) 7_676 7_666
As1 Zn2 Zn1 126.30(4) 7_566 7_666
As2 Zn2 Zn1 52.38(16) . 7_566
As1 Zn2 Zn1 126.30(4) 7_666 7_566
As1 Zn2 Zn1 126.30(4) 7_676 7_566
As1 Zn2 Zn1 59.10(16) 7_566 7_566
Zn1 Zn2 Zn1 86.6(2) 7_666 7_566
As2 Zn2 Zn1 52.38(16) . 7_676
As1 Zn2 Zn1 126.30(4) 7_666 7_676
As1 Zn2 Zn1 59.10(16) 7_676 7_676
As1 Zn2 Zn1 126.30(4) 7_566 7_676
Zn1 Zn2 Zn1 86.6(2) 7_666 7_676
Zn1 Zn2 Zn1 86.6(2) 7_566 7_676
As2 Zn2 Sm2 138.10(4) . 1_666
As1 Zn2 Sm2 54.32(5) 7_666 1_666
As1 Zn2 Sm2 54.32(5) 7_676 1_666
As1 Zn2 Sm2 110.42(11) 7_566 1_666
Zn1 Zn2 Sm2 100.95(13) 7_666 1_666
Zn1 Zn2 Sm2 169.52(18) 7_566 1_666
Zn1 Zn2 Sm2 100.95(13) 7_676 1_666
As2 Zn2 Sm2 138.10(4) . 1_566
As1 Zn2 Sm2 110.42(11) 7_666 1_566
As1 Zn2 Sm2 54.32(5) 7_676 1_566
As1 Zn2 Sm2 54.32(5) 7_566 1_566
Zn1 Zn2 Sm2 169.52(18) 7_666 1_566
Zn1 Zn2 Sm2 100.95(13) 7_566 1_566
Zn1 Zn2 Sm2 100.95(13) 7_676 1_566
Sm2 Zn2 Sm2 70.66(6) 1_666 1_566
As2 Zn2 Sm2 138.10(4) . 1_556
As1 Zn2 Sm2 54.32(5) 7_666 1_556
As1 Zn2 Sm2 110.42(11) 7_676 1_556
As1 Zn2 Sm2 54.32(5) 7_566 1_556
Zn1 Zn2 Sm2 100.95(13) 7_666 1_556
Zn1 Zn2 Sm2 100.95(13) 7_566 1_556
Zn1 Zn2 Sm2 169.52(18) 7_676 1_556
Sm2 Zn2 Sm2 70.66(6) 1_666 1_556
Sm2 Zn2 Sm2 70.66(6) 1_566 1_556
Zn1 Mn As2 81.3(5) . 7_666
Zn1 Mn As2 81.3(5) . 7_566
As2 Mn As2 117.7(2) 7_666 7_566
Zn1 Mn As2 81.3(5) . 7_676
As2 Mn As2 117.7(2) 7_666 7_676
As2 Mn As2 117.7(2) 7_566 7_676
Zn1 Mn Sm1 117.4(4) . 1_565
As2 Mn Sm1 161.3(8) 7_666 1_565
As2 Mn Sm1 68.36(12) 7_566 1_565
As2 Mn Sm1 68.36(12) 7_676 1_565
Zn1 Mn Sm1 117.4(4) . 1_665
As2 Mn Sm1 68.36(12) 7_666 1_665
As2 Mn Sm1 161.3(8) 7_566 1_665
As2 Mn Sm1 68.36(12) 7_676 1_665
Sm1 Mn Sm1 100.5(5) 1_565 1_665
Zn1 Mn Sm1 117.4(4) . .
As2 Mn Sm1 68.36(12) 7_666 .
As2 Mn Sm1 68.36(12) 7_566 .
As2 Mn Sm1 161.3(8) 7_676 .
Sm1 Mn Sm1 100.5(5) 1_565 .
Sm1 Mn Sm1 100.5(5) 1_665 .
Zn1 Mn As2 180.0 . .
As2 Mn As2 98.7(5) 7_666 .
As2 Mn As2 98.7(5) 7_566 .
As2 Mn As2 98.7(5) 7_676 .
Sm1 Mn As2 62.6(4) 1_565 .
Sm1 Mn As2 62.6(4) 1_665 .
Sm1 Mn As2 62.6(4) . .
Zn2 As1 Zn2 107.40(9) 7_666 7_676
Zn2 As1 Zn2 107.40(9) 7_666 7_566
Zn2 As1 Zn2 107.39(9) 7_676 7_566
Zn2 As1 Zn1 68.52(8) 7_666 .
Zn2 As1 Zn1 68.53(8) 7_676 .
Zn2 As1 Zn1 68.53(8) 7_566 .
Zn2 As1 Sm2 80.61(5) 7_666 .
Zn2 As1 Sm2 165.67(11) 7_676 .
Zn2 As1 Sm2 80.61(5) 7_566 .
Zn1 As1 Sm2 125.80(4) . .
Zn2 As1 Sm2 165.67(11) 7_666 1_565
Zn2 As1 Sm2 80.61(5) 7_676 1_565
Zn2 As1 Sm2 80.61(5) 7_566 1_565
Zn1 As1 Sm2 125.80(4) . 1_565
Sm2 As1 Sm2 89.24(6) . 1_565
Zn2 As1 Sm2 80.61(5) 7_666 1_665
Zn2 As1 Sm2 80.61(5) 7_676 1_665
Zn2 As1 Sm2 165.67(11) 7_566 1_665
Zn1 As1 Sm2 125.80(4) . 1_665
Sm2 As1 Sm2 89.24(6) . 1_665
Sm2 As1 Sm2 89.24(6) 1_565 1_665
Mn As2 Mn 117.7(2) 7_666 7_566
Mn As2 Mn 117.7(2) 7_666 7_676
Mn As2 Mn 117.7(2) 7_566 7_676
Mn As2 Zn1 24.3(4) 7_666 7_666
Mn As2 Zn1 121.12(10) 7_566 7_666
Mn As2 Zn1 121.12(10) 7_676 7_666
Mn As2 Zn1 121.12(10) 7_666 7_676
Mn As2 Zn1 121.12(10) 7_566 7_676
Mn As2 Zn1 24.3(4) 7_676 7_676
Zn1 As2 Zn1 113.1(2) 7_666 7_676
Mn As2 Zn1 121.12(10) 7_666 7_566
Mn As2 Zn1 24.3(4) 7_566 7_566
Mn As2 Zn1 121.12(10) 7_676 7_566
Zn1 As2 Zn1 113.1(2) 7_666 7_566
Zn1 As2 Zn1 113.1(2) 7_676 7_566
Mn As2 Zn2 98.7(5) 7_666 .
Mn As2 Zn2 98.7(5) 7_566 .
Mn As2 Zn2 98.7(5) 7_676 .
Zn1 As2 Zn2 74.4(2) 7_666 .
Zn1 As2 Zn2 74.4(2) 7_676 .
Zn1 As2 Zn2 74.4(2) 7_566 .
Mn As2 Mn 81.3(5) 7_666 .
Mn As2 Mn 81.3(5) 7_566 .
Mn As2 Mn 81.3(5) 7_676 .
Zn1 As2 Mn 105.6(2) 7_666 .
Zn1 As2 Mn 105.6(2) 7_676 .
Zn1 As2 Mn 105.6(2) 7_566 .
Zn2 As2 Mn 180.0 . .
Mn As2 Sm1 60.3(3) 7_666 .
Mn As2 Sm1 60.3(3) 7_566 .
Mn As2 Sm1 137.4(5) 7_676 .
Zn1 As2 Sm1 75.53(15) 7_666 .
Zn1 As2 Sm1 161.7(3) 7_676 .
Zn1 As2 Sm1 75.53(15) 7_566 .
Zn2 As2 Sm1 123.91(5) . .
Mn As2 Sm1 56.09(5) . .
Mn As2 Sm1 137.4(5) 7_666 1_565
Mn As2 Sm1 60.3(3) 7_566 1_565
Mn As2 Sm1 60.3(3) 7_676 1_565
Zn1 As2 Sm1 161.7(3) 7_666 1_565
Zn1 As2 Sm1 75.53(15) 7_676 1_565
Zn1 As2 Sm1 75.53(15) 7_566 1_565
Zn2 As2 Sm1 123.91(5) . 1_565
Mn As2 Sm1 56.09(5) . 1_565
Sm1 As2 Sm1 91.90(7) . 1_565
Mn As2 Sm1 60.3(3) 7_666 1_665
Mn As2 Sm1 137.4(5) 7_566 1_665
Mn As2 Sm1 60.3(3) 7_676 1_665
Zn1 As2 Sm1 75.53(15) 7_666 1_665
Zn1 As2 Sm1 75.53(15) 7_676 1_665
Zn1 As2 Sm1 161.7(3) 7_566 1_665
Zn2 As2 Sm1 123.91(5) . 1_665
Mn As2 Sm1 56.09(5) . 1_665
Sm1 As2 Sm1 91.90(7) . 1_665
Sm1 As2 Sm1 91.90(7) 1_565 1_665
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sm1 Mn 2.682(9) .
Sm1 Mn 2.682(9) 7_666
Sm1 Mn 2.682(9) 1_445
Sm1 Mn 2.682(9) 7_556
Sm1 Mn 2.682(9) 7_566
Sm1 Mn 2.682(9) 1_545
Sm1 As2 2.8689(18) .
Sm1 As2 2.8689(18) 7_556
Sm1 As2 2.8689(18) 7_666
Sm1 As2 2.8689(18) 1_445
Sm1 As2 2.8689(18) 7_566
Sm1 As2 2.8689(18) 1_545
Sm2 As1 2.9357(18) .
Sm2 As1 2.9357(18) 7
Sm2 As1 2.9357(18) 7_665
Sm2 As1 2.9357(18) 1_445
Sm2 As1 2.9357(18) 7_565
Sm2 As1 2.9357(18) 1_545
Sm2 Zn2 3.565(3) 1_444
Sm2 Zn2 3.565(3) 7_666
Sm2 Zn2 3.565(3) 7_556
Sm2 Zn2 3.565(3) 1_554
Sm2 Zn2 3.566(3) 1_544
Sm2 Zn2 3.566(3) 7_566
Zn1 Mn 1.030(16) .
Zn1 As2 2.472(3) 7_666
Zn1 As2 2.472(3) 7_676
Zn1 As2 2.472(3) 7_566
Zn1 As1 2.772(10) .
Zn1 Zn2 3.006(7) 7_666
Zn1 Zn2 3.006(7) 7_566
Zn1 Zn2 3.006(7) 7_676
Zn1 Sm1 3.286(7) 1_665
Zn1 Sm1 3.286(7) 1_565
Zn2 As2 2.499(4) .
Zn2 As1 2.5586(18) 7_666
Zn2 As1 2.5586(18) 7_676
Zn2 As1 2.5586(18) 7_566
Zn2 Zn1 3.006(7) 7_666
Zn2 Zn1 3.006(7) 7_566
Zn2 Zn1 3.006(7) 7_676
Zn2 Sm2 3.566(3) 1_666
Zn2 Sm2 3.566(3) 1_566
Zn2 Sm2 3.566(3) 1_556
Mn As2 2.409(3) 7_666
Mn As2 2.409(3) 7_566
Mn As2 2.409(3) 7_676
Mn Sm1 2.682(9) 1_565
Mn Sm1 2.682(9) 1_665
Mn As2 2.835(19) .
As1 Zn2 2.5586(18) 7_666
As1 Zn2 2.5586(18) 7_676
As1 Zn2 2.5586(18) 7_566
As1 Sm2 2.9357(18) 1_565
As1 Sm2 2.9357(18) 1_665
As2 Mn 2.409(3) 7_666
As2 Mn 2.409(3) 7_566
As2 Mn 2.409(3) 7_676
As2 Zn1 2.472(3) 7_666
As2 Zn1 2.472(3) 7_676
As2 Zn1 2.472(3) 7_566
As2 Sm1 2.8689(18) 1_565
As2 Sm1 2.8689(18) 1_665
