#------------------------------------------------------------------------------
#$Date: 2016-03-23 23:36:17 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179508 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/05/4340522.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_4340522
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     'Nd1.25 Mn0.95 Zn3.05 As4'
_chemical_formula_sum            'As4 Mn0.95 Nd1.25 Zn3.05'
_chemical_formula_weight         731.55
_chemical_name_common
'neodymium manganese zinc arsenide (1.3/1.0/3.0/4)'
_chemical_name_systematic
'neodymium manganese zinc arsenide (1.3/1.0/3.0/4)'
_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                   4.1283(17)
_cell_length_b                   4.1283(17)
_cell_length_c                   13.513(6)
_cell_measurement_reflns_used    1660
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      31.10
_cell_measurement_theta_min      5.70
_cell_volume                     199.45(15)
_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  0.1022
_diffrn_reflns_av_unetI/netI     0.0454
_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            2589
_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         32.656
_diffrn_reflns_theta_min         1.507
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    34.845
_exptl_absorpt_correction_T_max  0.4586
_exptl_absorpt_correction_T_min  0.1954
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Bruker SHELXTL 6.12 (Sheldrick, 2001)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    6.091
_exptl_crystal_description       irregular
_exptl_crystal_F_000             322
_exptl_crystal_size_max          0.073
_exptl_crystal_size_mid          0.063
_exptl_crystal_size_min          0.028
_refine_diff_density_max         5.675
_refine_diff_density_min         -4.595
_refine_diff_density_rms         0.690
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.236
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     22
_refine_ls_number_reflns         342
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.236
_refine_ls_R_factor_all          0.0755
_refine_ls_R_factor_gt           0.0667
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+20.3443P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1398
_refine_ls_wR_factor_ref         0.1436
_reflns_Friedel_coverage         0.000
_reflns_number_gt                304
_reflns_number_total             342
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic501053v_si_003.cif
_cod_data_source_block           Nd(Mn,Zn)4As4
_cod_depositor_comments
'Adding full bibliography for 4340510--4340524.cif.'
_cod_original_cell_volume        199.45(18)
_cod_database_code               4340522
#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   0.185
_shelx_estimated_absorpt_t_max   0.442
_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
Nd1 Nd 0.0000 0.0000 0.5000 0.044(5) Uani 0.249(14) 12 d S T .
Nd2 Nd 0.0000 0.0000 0.0000 0.0132(5) Uani 1 12 d S T P
Zn1 Zn 0.3333 0.6667 0.3339(7) 0.020(2) Uani 0.524(17) 6 d S T P
Zn2 Zn 0.3333 0.6667 0.8020(2) 0.0157(7) Uani 1 6 d S T P
Mn Mn 0.3333 0.6667 0.4097(12) 0.031(4) Uani 0.476(17) 6 d S T P
As1 As 0.3333 0.6667 0.12921(18) 0.0091(5) Uani 1 6 d S T P
As2 As 0.3333 0.6667 0.6176(2) 0.0153(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'
Nd Nd -0.1943 3.0179 '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 Nd1 Mn 180.0 7_666 1_445
Mn Nd1 Mn 100.9(4) 7_666 7_556
Mn Nd1 Mn 79.1(4) 1_445 7_556
Mn Nd1 Mn 79.1(4) 7_666 .
Mn Nd1 Mn 100.9(4) 1_445 .
Mn Nd1 Mn 180.0 7_556 .
Mn Nd1 Mn 100.9(4) 7_666 7_566
Mn Nd1 Mn 79.1(4) 1_445 7_566
Mn Nd1 Mn 100.9(4) 7_556 7_566
Mn Nd1 Mn 79.1(4) . 7_566
Mn Nd1 Mn 79.1(4) 7_666 1_545
Mn Nd1 Mn 100.9(4) 1_445 1_545
Mn Nd1 Mn 79.1(4) 7_556 1_545
Mn Nd1 Mn 100.9(4) . 1_545
Mn Nd1 Mn 180.0(6) 7_566 1_545
Mn Nd1 As2 128.54(12) 7_666 7_556
Mn Nd1 As2 51.46(12) 1_445 7_556
Mn Nd1 As2 60.8(3) 7_556 7_556
Mn Nd1 As2 119.2(3) . 7_556
Mn Nd1 As2 128.54(12) 7_566 7_556
Mn Nd1 As2 51.46(12) 1_545 7_556
Mn Nd1 As2 60.8(3) 7_666 7_666
Mn Nd1 As2 119.2(3) 1_445 7_666
Mn Nd1 As2 128.54(12) 7_556 7_666
Mn Nd1 As2 51.46(12) . 7_666
Mn Nd1 As2 128.54(12) 7_566 7_666
Mn Nd1 As2 51.46(12) 1_545 7_666
As2 Nd1 As2 92.22(7) 7_556 7_666
Mn Nd1 As2 119.2(3) 7_666 1_445
Mn Nd1 As2 60.8(3) 1_445 1_445
Mn Nd1 As2 51.46(12) 7_556 1_445
Mn Nd1 As2 128.54(12) . 1_445
Mn Nd1 As2 51.46(12) 7_566 1_445
Mn Nd1 As2 128.54(12) 1_545 1_445
As2 Nd1 As2 87.78(7) 7_556 1_445
As2 Nd1 As2 180.0 7_666 1_445
Mn Nd1 As2 128.54(12) 7_666 7_566
Mn Nd1 As2 51.46(12) 1_445 7_566
Mn Nd1 As2 128.54(12) 7_556 7_566
Mn Nd1 As2 51.46(12) . 7_566
Mn Nd1 As2 60.8(3) 7_566 7_566
Mn Nd1 As2 119.2(3) 1_545 7_566
As2 Nd1 As2 92.22(7) 7_556 7_566
As2 Nd1 As2 92.22(7) 7_666 7_566
As2 Nd1 As2 87.78(7) 1_445 7_566
Mn Nd1 As2 51.46(12) 7_666 1_545
Mn Nd1 As2 128.54(12) 1_445 1_545
Mn Nd1 As2 51.46(12) 7_556 1_545
Mn Nd1 As2 128.54(12) . 1_545
Mn Nd1 As2 119.2(3) 7_566 1_545
Mn Nd1 As2 60.8(3) 1_545 1_545
As2 Nd1 As2 87.78(7) 7_556 1_545
As2 Nd1 As2 87.78(7) 7_666 1_545
As2 Nd1 As2 92.22(7) 1_445 1_545
As2 Nd1 As2 180.00(9) 7_566 1_545
Mn Nd1 As2 51.46(12) 7_666 .
Mn Nd1 As2 128.54(12) 1_445 .
Mn Nd1 As2 119.2(3) 7_556 .
Mn Nd1 As2 60.8(3) . .
Mn Nd1 As2 51.46(12) 7_566 .
Mn Nd1 As2 128.54(12) 1_545 .
As2 Nd1 As2 180.0 7_556 .
As2 Nd1 As2 87.79(7) 7_666 .
As2 Nd1 As2 92.21(7) 1_445 .
As2 Nd1 As2 87.79(7) 7_566 .
As2 Nd1 As2 92.21(7) 1_545 .
As1 Nd2 As1 180.0 7 .
As1 Nd2 As1 88.63(6) 7 7_665
As1 Nd2 As1 91.37(6) . 7_665
As1 Nd2 As1 91.37(6) 7 1_445
As1 Nd2 As1 88.63(6) . 1_445
As1 Nd2 As1 180.00(8) 7_665 1_445
As1 Nd2 As1 88.63(6) 7 7_565
As1 Nd2 As1 91.37(6) . 7_565
As1 Nd2 As1 88.63(6) 7_665 7_565
As1 Nd2 As1 91.37(6) 1_445 7_565
As1 Nd2 As1 91.37(6) 7 1_545
As1 Nd2 As1 88.63(6) . 1_545
As1 Nd2 As1 91.37(6) 7_665 1_545
As1 Nd2 As1 88.63(6) 1_445 1_545
As1 Nd2 As1 180.00(8) 7_565 1_545
As1 Nd2 Zn2 44.80(3) 7 1_444
As1 Nd2 Zn2 135.20(3) . 1_444
As1 Nd2 Zn2 95.47(6) 7_665 1_444
As1 Nd2 Zn2 84.53(6) 1_445 1_444
As1 Nd2 Zn2 44.80(3) 7_565 1_444
As1 Nd2 Zn2 135.20(3) 1_545 1_444
As1 Nd2 Zn2 135.20(3) 7 7_666
As1 Nd2 Zn2 44.80(3) . 7_666
As1 Nd2 Zn2 84.53(6) 7_665 7_666
As1 Nd2 Zn2 95.47(6) 1_445 7_666
As1 Nd2 Zn2 135.20(3) 7_565 7_666
As1 Nd2 Zn2 44.80(3) 1_545 7_666
Zn2 Nd2 Zn2 180.00(7) 1_444 7_666
As1 Nd2 Zn2 84.53(6) 7 7_556
As1 Nd2 Zn2 95.47(6) . 7_556
As1 Nd2 Zn2 135.20(3) 7_665 7_556
As1 Nd2 Zn2 44.80(3) 1_445 7_556
As1 Nd2 Zn2 135.20(3) 7_565 7_556
As1 Nd2 Zn2 44.80(3) 1_545 7_556
Zn2 Nd2 Zn2 109.65(6) 1_444 7_556
Zn2 Nd2 Zn2 70.35(6) 7_666 7_556
As1 Nd2 Zn2 95.47(6) 7 1_554
As1 Nd2 Zn2 84.53(6) . 1_554
As1 Nd2 Zn2 44.80(3) 7_665 1_554
As1 Nd2 Zn2 135.20(3) 1_445 1_554
As1 Nd2 Zn2 44.80(3) 7_565 1_554
As1 Nd2 Zn2 135.20(3) 1_545 1_554
Zn2 Nd2 Zn2 70.35(6) 1_444 1_554
Zn2 Nd2 Zn2 109.65(6) 7_666 1_554
Zn2 Nd2 Zn2 180.0 7_556 1_554
As1 Nd2 Zn2 44.80(3) 7 1_544
As1 Nd2 Zn2 135.20(3) . 1_544
As1 Nd2 Zn2 44.80(3) 7_665 1_544
As1 Nd2 Zn2 135.20(3) 1_445 1_544
As1 Nd2 Zn2 95.47(6) 7_565 1_544
As1 Nd2 Zn2 84.53(6) 1_545 1_544
Zn2 Nd2 Zn2 70.35(6) 1_444 1_544
Zn2 Nd2 Zn2 109.65(6) 7_666 1_544
Zn2 Nd2 Zn2 109.65(6) 7_556 1_544
Zn2 Nd2 Zn2 70.35(6) 1_554 1_544
As1 Nd2 Zn2 135.20(3) 7 7_566
As1 Nd2 Zn2 44.80(3) . 7_566
As1 Nd2 Zn2 135.20(3) 7_665 7_566
As1 Nd2 Zn2 44.80(3) 1_445 7_566
As1 Nd2 Zn2 84.53(6) 7_565 7_566
As1 Nd2 Zn2 95.47(6) 1_545 7_566
Zn2 Nd2 Zn2 109.65(6) 1_444 7_566
Zn2 Nd2 Zn2 70.35(6) 7_666 7_566
Zn2 Nd2 Zn2 70.35(6) 7_556 7_566
Zn2 Nd2 Zn2 109.65(6) 1_554 7_566
Zn2 Nd2 Zn2 180.00(7) 1_544 7_566
Mn Zn1 As2 74.6(2) . 7_666
Mn Zn1 As2 74.6(2) . 7_676
As2 Zn1 As2 113.22(18) 7_666 7_676
Mn Zn1 As2 74.6(2) . 7_566
As2 Zn1 As2 113.22(18) 7_666 7_566
As2 Zn1 As2 113.22(18) 7_676 7_566
Mn Zn1 As1 180.0 . .
As2 Zn1 As1 105.4(2) 7_666 .
As2 Zn1 As1 105.4(2) 7_676 .
As2 Zn1 As1 105.4(2) 7_566 .
Mn Zn1 Zn2 127.62(15) . 7_666
As2 Zn1 Zn2 53.01(11) 7_666 7_666
As2 Zn1 Zn2 122.95(14) 7_676 7_666
As2 Zn1 Zn2 122.95(14) 7_566 7_666
As1 Zn1 Zn2 52.38(15) . 7_666
Mn Zn1 Zn2 127.62(15) . 7_566
As2 Zn1 Zn2 122.95(14) 7_666 7_566
As2 Zn1 Zn2 122.95(14) 7_676 7_566
As2 Zn1 Zn2 53.01(11) 7_566 7_566
As1 Zn1 Zn2 52.38(15) . 7_566
Zn2 Zn1 Zn2 86.6(2) 7_666 7_566
Mn Zn1 Zn2 127.62(14) . 7_676
As2 Zn1 Zn2 122.95(14) 7_666 7_676
As2 Zn1 Zn2 53.01(11) 7_676 7_676
As2 Zn1 Zn2 122.95(14) 7_566 7_676
As1 Zn1 Zn2 52.38(15) . 7_676
Zn2 Zn1 Zn2 86.6(2) 7_666 7_676
Zn2 Zn1 Zn2 86.6(2) 7_566 7_676
Mn Zn1 Nd1 46.72(11) . 1_665
As2 Zn1 Nd1 57.80(12) 7_666 1_665
As2 Zn1 Nd1 57.80(12) 7_676 1_665
As2 Zn1 Nd1 121.3(3) 7_566 1_665
As1 Zn1 Nd1 133.28(12) . 1_665
Zn2 Zn1 Nd1 97.48(5) 7_666 1_665
Zn2 Zn1 Nd1 174.3(3) 7_566 1_665
Zn2 Zn1 Nd1 97.48(5) 7_676 1_665
Mn Zn1 Nd1 46.72(12) . 1_565
As2 Zn1 Nd1 121.3(3) 7_666 1_565
As2 Zn1 Nd1 57.80(12) 7_676 1_565
As2 Zn1 Nd1 57.80(12) 7_566 1_565
As1 Zn1 Nd1 133.28(12) . 1_565
Zn2 Zn1 Nd1 174.3(3) 7_666 1_565
Zn2 Zn1 Nd1 97.48(5) 7_566 1_565
Zn2 Zn1 Nd1 97.48(5) 7_676 1_565
Nd1 Zn1 Nd1 78.17(18) 1_665 1_565
Mn Zn1 Nd1 46.72(12) . .
As2 Zn1 Nd1 57.80(12) 7_666 .
As2 Zn1 Nd1 121.3(3) 7_676 .
As2 Zn1 Nd1 57.80(12) 7_566 .
As1 Zn1 Nd1 133.28(12) . .
Zn2 Zn1 Nd1 97.48(5) 7_666 .
Zn2 Zn1 Nd1 97.48(5) 7_566 .
Zn2 Zn1 Nd1 174.3(3) 7_676 .
Nd1 Zn1 Nd1 78.17(18) 1_665 .
Nd1 Zn1 Nd1 78.17(18) 1_565 .
As2 Zn2 As1 111.30(8) . 7_666
As2 Zn2 As1 111.30(8) . 7_676
As1 Zn2 As1 107.58(9) 7_666 7_676
As2 Zn2 As1 111.30(8) . 7_566
As1 Zn2 As1 107.58(9) 7_666 7_566
As1 Zn2 As1 107.58(9) 7_676 7_566
As2 Zn2 Zn1 52.38(15) . 7_666
As1 Zn2 Zn1 58.92(15) 7_666 7_666
As1 Zn2 Zn1 126.21(4) 7_676 7_666
As1 Zn2 Zn1 126.21(4) 7_566 7_666
As2 Zn2 Zn1 52.39(15) . 7_566
As1 Zn2 Zn1 126.21(4) 7_666 7_566
As1 Zn2 Zn1 126.21(4) 7_676 7_566
As1 Zn2 Zn1 58.91(15) 7_566 7_566
Zn1 Zn2 Zn1 86.6(2) 7_666 7_566
As2 Zn2 Zn1 52.39(15) . 7_676
As1 Zn2 Zn1 126.21(4) 7_666 7_676
As1 Zn2 Zn1 58.92(15) 7_676 7_676
As1 Zn2 Zn1 126.21(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 Nd2 138.30(4) . 1_666
As1 Zn2 Nd2 54.47(6) 7_666 1_666
As1 Zn2 Nd2 54.47(6) 7_676 1_666
As1 Zn2 Nd2 110.40(12) 7_566 1_666
Zn1 Zn2 Nd2 101.08(11) 7_666 1_666
Zn1 Zn2 Nd2 169.31(16) 7_566 1_666
Zn1 Zn2 Nd2 101.08(11) 7_676 1_666
As2 Zn2 Nd2 138.30(4) . 1_566
As1 Zn2 Nd2 110.40(12) 7_666 1_566
As1 Zn2 Nd2 54.47(6) 7_676 1_566
As1 Zn2 Nd2 54.47(6) 7_566 1_566
Zn1 Zn2 Nd2 169.31(16) 7_666 1_566
Zn1 Zn2 Nd2 101.08(11) 7_566 1_566
Zn1 Zn2 Nd2 101.08(11) 7_676 1_566
Nd2 Zn2 Nd2 70.35(6) 1_666 1_566
As2 Zn2 Nd2 138.30(4) . 1_556
As1 Zn2 Nd2 54.47(6) 7_666 1_556
As1 Zn2 Nd2 110.40(12) 7_676 1_556
As1 Zn2 Nd2 54.47(6) 7_566 1_556
Zn1 Zn2 Nd2 101.08(11) 7_666 1_556
Zn1 Zn2 Nd2 101.08(11) 7_566 1_556
Zn1 Zn2 Nd2 169.31(16) 7_676 1_556
Nd2 Zn2 Nd2 70.35(6) 1_666 1_556
Nd2 Zn2 Nd2 70.35(6) 1_566 1_556
Zn1 Mn As2 81.2(4) . 7_666
Zn1 Mn As2 81.2(4) . 7_566
As2 Mn As2 117.7(2) 7_666 7_566
Zn1 Mn As2 81.2(4) . 7_676
As2 Mn As2 117.7(2) 7_666 7_676
As2 Mn As2 117.7(2) 7_566 7_676
Zn1 Mn Nd1 117.1(3) . 1_565
As2 Mn Nd1 161.7(7) 7_666 1_565
As2 Mn Nd1 68.27(10) 7_566 1_565
As2 Mn Nd1 68.27(10) 7_676 1_565
Zn1 Mn Nd1 117.1(3) . 1_665
As2 Mn Nd1 68.27(10) 7_666 1_665
As2 Mn Nd1 161.7(7) 7_566 1_665
As2 Mn Nd1 68.27(10) 7_676 1_665
Nd1 Mn Nd1 100.9(4) 1_565 1_665
Zn1 Mn Nd1 117.1(3) . .
As2 Mn Nd1 68.27(10) 7_666 .
As2 Mn Nd1 68.27(10) 7_566 .
As2 Mn Nd1 161.7(7) 7_676 .
Nd1 Mn Nd1 100.9(4) 1_565 .
Nd1 Mn Nd1 100.9(4) 1_665 .
Zn1 Mn As2 180.0 . .
As2 Mn As2 98.8(4) 7_666 .
As2 Mn As2 98.8(4) 7_566 .
As2 Mn As2 98.8(4) 7_676 .
Nd1 Mn As2 62.9(3) 1_565 .
Nd1 Mn As2 62.9(3) 1_665 .
Nd1 Mn As2 62.9(3) . .
Zn2 As1 Zn2 107.58(9) 7_666 7_676
Zn2 As1 Zn2 107.58(9) 7_666 7_566
Zn2 As1 Zn2 107.58(9) 7_676 7_566
Zn2 As1 Zn1 68.70(8) 7_666 .
Zn2 As1 Zn1 68.70(8) 7_676 .
Zn2 As1 Zn1 68.70(8) 7_566 .
Zn2 As1 Nd2 80.73(5) 7_666 .
Zn2 As1 Nd2 165.08(11) 7_676 .
Zn2 As1 Nd2 80.73(5) 7_566 .
Zn1 As1 Nd2 126.22(4) . .
Zn2 As1 Nd2 165.08(11) 7_666 1_565
Zn2 As1 Nd2 80.73(5) 7_676 1_565
Zn2 As1 Nd2 80.73(5) 7_566 1_565
Zn1 As1 Nd2 126.22(4) . 1_565
Nd2 As1 Nd2 88.63(6) . 1_565
Zn2 As1 Nd2 80.73(5) 7_666 1_665
Zn2 As1 Nd2 80.73(5) 7_676 1_665
Zn2 As1 Nd2 165.08(11) 7_566 1_665
Zn1 As1 Nd2 126.22(4) . 1_665
Nd2 As1 Nd2 88.63(6) . 1_665
Nd2 As1 Nd2 88.63(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 24.2(4) 7_666 7_666
Mn As2 Zn1 121.13(8) 7_566 7_666
Mn As2 Zn1 121.13(8) 7_676 7_666
Mn As2 Zn1 121.13(8) 7_666 7_676
Mn As2 Zn1 121.13(8) 7_566 7_676
Mn As2 Zn1 24.2(4) 7_676 7_676
Zn1 As2 Zn1 113.22(18) 7_666 7_676
Mn As2 Zn1 121.13(8) 7_666 7_566
Mn As2 Zn1 24.2(4) 7_566 7_566
Mn As2 Zn1 121.13(8) 7_676 7_566
Zn1 As2 Zn1 113.22(18) 7_666 7_566
Zn1 As2 Zn1 113.22(18) 7_676 7_566
Mn As2 Zn2 98.8(4) 7_666 .
Mn As2 Zn2 98.8(4) 7_566 .
Mn As2 Zn2 98.8(4) 7_676 .
Zn1 As2 Zn2 74.6(2) 7_666 .
Zn1 As2 Zn2 74.6(2) 7_676 .
Zn1 As2 Zn2 74.6(2) 7_566 .
Mn As2 Mn 81.2(4) 7_666 .
Mn As2 Mn 81.2(4) 7_566 .
Mn As2 Mn 81.2(4) 7_676 .
Zn1 As2 Mn 105.4(2) 7_666 .
Zn1 As2 Mn 105.4(2) 7_676 .
Zn1 As2 Mn 105.4(2) 7_566 .
Zn2 As2 Mn 180.0 . .
Mn As2 Nd1 60.3(2) 7_666 .
Mn As2 Nd1 60.3(2) 7_566 .
Mn As2 Nd1 137.5(4) 7_676 .
Zn1 As2 Nd1 75.29(14) 7_666 .
Zn1 As2 Nd1 161.7(2) 7_676 .
Zn1 As2 Nd1 75.29(14) 7_566 .
Zn2 As2 Nd1 123.68(5) . .
Mn As2 Nd1 56.32(5) . .
Mn As2 Nd1 137.5(4) 7_666 1_565
Mn As2 Nd1 60.3(2) 7_566 1_565
Mn As2 Nd1 60.3(2) 7_676 1_565
Zn1 As2 Nd1 161.7(2) 7_666 1_565
Zn1 As2 Nd1 75.29(14) 7_676 1_565
Zn1 As2 Nd1 75.29(14) 7_566 1_565
Zn2 As2 Nd1 123.68(5) . 1_565
Mn As2 Nd1 56.32(5) . 1_565
Nd1 As2 Nd1 92.21(7) . 1_565
Mn As2 Nd1 60.3(2) 7_666 1_665
Mn As2 Nd1 137.5(4) 7_566 1_665
Mn As2 Nd1 60.3(2) 7_676 1_665
Zn1 As2 Nd1 75.29(14) 7_666 1_665
Zn1 As2 Nd1 75.29(14) 7_676 1_665
Zn1 As2 Nd1 161.7(2) 7_566 1_665
Zn2 As2 Nd1 123.68(5) . 1_665
Mn As2 Nd1 56.32(5) . 1_665
Nd1 As2 Nd1 92.21(7) . 1_665
Nd1 As2 Nd1 92.21(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
Nd1 Mn 2.677(7) 7_666
Nd1 Mn 2.677(7) 1_445
Nd1 Mn 2.677(7) 7_556
Nd1 Mn 2.677(7) .
Nd1 Mn 2.677(7) 7_566
Nd1 Mn 2.677(7) 1_545
Nd1 As2 2.8643(18) 7_556
Nd1 As2 2.8643(18) 7_666
Nd1 As2 2.8643(18) 1_445
Nd1 As2 2.8643(18) 7_566
Nd1 As2 2.8643(18) 1_545
Nd1 As2 2.8643(18) .
Nd2 As1 2.9546(17) 7
Nd2 As1 2.9546(17) .
Nd2 As1 2.9546(17) 7_665
Nd2 As1 2.9546(17) 1_445
Nd2 As1 2.9546(17) 7_565
Nd2 As1 2.9546(17) 1_545
Nd2 Zn2 3.583(3) 1_444
Nd2 Zn2 3.583(3) 7_666
Nd2 Zn2 3.583(3) 7_556
Nd2 Zn2 3.583(3) 1_554
Nd2 Zn2 3.583(3) 1_544
Nd2 Zn2 3.583(3) 7_566
Zn1 Mn 1.025(16) .
Zn1 As2 2.472(3) 7_666
Zn1 As2 2.472(3) 7_676
Zn1 As2 2.472(3) 7_566
Zn1 As1 2.766(9) .
Zn1 Zn2 3.009(6) 7_666
Zn1 Zn2 3.009(6) 7_566
Zn1 Zn2 3.009(6) 7_676
Zn1 Nd1 3.274(6) 1_665
Zn1 Nd1 3.274(6) 1_565
Zn2 As2 2.493(4) .
Zn2 As1 2.5582(17) 7_666
Zn2 As1 2.5582(17) 7_676
Zn2 As1 2.5582(17) 7_566
Zn2 Zn1 3.009(6) 7_666
Zn2 Zn1 3.009(6) 7_566
Zn2 Zn1 3.009(6) 7_676
Zn2 Nd2 3.583(3) 1_666
Zn2 Nd2 3.583(3) 1_566
Zn2 Nd2 3.583(3) 1_556
Mn As2 2.412(3) 7_666
Mn As2 2.412(3) 7_566
Mn As2 2.412(3) 7_676
Mn Nd1 2.677(7) 1_565
Mn Nd1 2.677(7) 1_665
Mn As2 2.808(16) .
As1 Zn2 2.5582(17) 7_666
As1 Zn2 2.5582(17) 7_676
As1 Zn2 2.5582(17) 7_566
As1 Nd2 2.9546(17) 1_565
As1 Nd2 2.9546(17) 1_665
As2 Mn 2.412(3) 7_666
As2 Mn 2.412(3) 7_566
As2 Mn 2.412(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 Nd1 2.8643(18) 1_565
As2 Nd1 2.8643(18) 1_665
