#------------------------------------------------------------------------------
#$Date: 2015-12-09 15:33:01 +0200 (Wed, 09 Dec 2015) $
#$Revision: 171117 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/70/7037018.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_7037018
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     'Nd5.43 Zn4 As8'
_chemical_formula_sum            'As8 Nd5.43 Zn4'
_chemical_formula_weight         1644.54
_chemical_name_common            'neodymium zinc arsenide (5.4/4/8)'
_chemical_name_systematic        'neodymium zinc arsenide (5.4/4/8)'
_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                   4.2038(11)
_cell_length_b                   4.2038(11)
_cell_length_c                   82.97(2)
_cell_measurement_reflns_used    1282
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      32.16
_cell_measurement_theta_min      5.16
_cell_volume                     1269.8(6)
_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  0.0658
_diffrn_reflns_av_unetI/netI     0.0338
_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       -123
_diffrn_reflns_number            5860
_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         33.115
_diffrn_reflns_theta_min         1.473
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    37.376
_exptl_absorpt_correction_T_max  0.4106
_exptl_absorpt_correction_T_min  0.2840
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Bruker SHELXTL (Sheldrick, 2013)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    6.452
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2130
_exptl_crystal_size_max          0.049
_exptl_crystal_size_mid          0.035
_exptl_crystal_size_min          0.029
_refine_diff_density_max         4.369
_refine_diff_density_min         -3.724
_refine_diff_density_rms         0.501
_refine_ls_extinction_coef       0.00022(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     33
_refine_ls_number_reflns         741
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0659
_refine_ls_R_factor_gt           0.0395
_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)+(0.0438P)²+14.2857P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0848
_refine_ls_wR_factor_ref         0.0935
_reflns_Friedel_coverage         0.000
_reflns_number_gt                530
_reflns_number_total             741
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5dt03596a5.cif
_cod_data_source_block           Nd6-xZn4As8
_cod_depositor_comments
'Adding full bibliography for 7037017--7037025.cif.'
_cod_original_cell_volume        1269.8(7)
_cod_database_code               7037018
_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   0.262
_shelx_estimated_absorpt_t_max   0.410
_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
Nd1 Nd 0.0000 0.0000 0.29167(2) 0.00716(19) Uani 1 6 d S T P
Nd2 Nd 0.0000 0.0000 0.41684(2) 0.0084(2) Uani 1 6 d S T P
Nd3 Nd 0.0000 0.0000 0.5000 0.0088(7) Uani 0.429(5) 12 d S T .
Nd4 Nd 0.0000 0.0000 0.0000 0.0069(2) Uani 1 12 d S T P
Zn1 Zn 0.0000 0.0000 0.11573(2) 0.0182(5) Uani 1 6 d S T P
Zn2A Zn 0.0000 0.0000 0.19440(4) 0.0268(7) Uani 0.848(5) 6 d S T P
Zn2B Zn 0.0000 0.0000 0.1799(2) 0.0268(7) Uani 0.152(5) 6 d S T P
As1 As 0.0000 0.0000 0.06309(2) 0.0071(3) Uani 1 6 d S T P
As2 As 0.0000 0.0000 0.14598(2) 0.0121(3) Uani 1 6 d S T P
As3 As 0.0000 0.0000 0.22807(2) 0.0092(3) Uani 1 6 d S T P
As4 As 0.0000 0.0000 0.35437(2) 0.0072(3) 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
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
As4 Nd1 As4 90.09(4) 31 31_445
As4 Nd1 As4 90.09(4) 31 31_545
As4 Nd1 As4 90.09(4) 31_445 31_545
As4 Nd1 As1 178.98(4) 31 25_445
As4 Nd1 As1 90.63(3) 31_445 25_445
As4 Nd1 As1 90.63(3) 31_545 25_445
As4 Nd1 As1 90.63(3) 31 25
As4 Nd1 As1 178.98(4) 31_445 25
As4 Nd1 As1 90.63(3) 31_545 25
As1 Nd1 As1 88.64(4) 25_445 25
As4 Nd1 As1 90.63(3) 31 25_455
As4 Nd1 As1 90.63(3) 31_445 25_455
As4 Nd1 As1 178.98(4) 31_545 25_455
As1 Nd1 As1 88.64(4) 25_445 25_455
As1 Nd1 As1 88.64(4) 25 25_455
As1 Nd2 As1 90.50(4) 7_445 7
As1 Nd2 As1 90.50(4) 7_445 7_455
As1 Nd2 As1 90.50(4) 7 7_455
As1 Nd2 As3 178.27(4) 7_445 31
As1 Nd2 As3 90.72(3) 7 31
As1 Nd2 As3 90.72(3) 7_455 31
As1 Nd2 As3 90.72(3) 7_445 31_445
As1 Nd2 As3 178.27(4) 7 31_445
As1 Nd2 As3 90.72(3) 7_455 31_445
As3 Nd2 As3 88.04(4) 31 31_445
As1 Nd2 As3 90.72(3) 7_445 31_545
As1 Nd2 As3 90.72(3) 7 31_545
As1 Nd2 As3 178.27(4) 7_455 31_545
As3 Nd2 As3 88.04(4) 31 31_545
As3 Nd2 As3 88.04(4) 31_445 31_545
As1 Nd2 Zn1 134.374(16) 7_445 7
As1 Nd2 Zn1 82.68(4) 7 7
As1 Nd2 Zn1 134.373(16) 7_455 7
As3 Nd2 Zn1 44.640(16) 31 7
As3 Nd2 Zn1 95.59(4) 31_445 7
As3 Nd2 Zn1 44.641(16) 31_545 7
As1 Nd2 Zn1 82.68(4) 7_445 7_445
As1 Nd2 Zn1 134.374(16) 7 7_445
As1 Nd2 Zn1 134.373(16) 7_455 7_445
As3 Nd2 Zn1 95.59(4) 31 7_445
As3 Nd2 Zn1 44.640(16) 31_445 7_445
As3 Nd2 Zn1 44.641(16) 31_545 7_445
Zn1 Nd2 Zn1 71.20(4) 7 7_445
As1 Nd2 Zn1 134.373(16) 7_445 7_455
As1 Nd2 Zn1 134.373(16) 7 7_455
As1 Nd2 Zn1 82.68(4) 7_455 7_455
As3 Nd2 Zn1 44.641(16) 31 7_455
As3 Nd2 Zn1 44.641(16) 31_445 7_455
As3 Nd2 Zn1 95.60(4) 31_545 7_455
Zn1 Nd2 Zn1 71.20(4) 7 7_455
Zn1 Nd2 Zn1 71.20(4) 7_445 7_455
Zn2B Nd3 Zn2B 180.0(7) 31_445 7
Zn2B Nd3 Zn2B 104.1(4) 31_445 31
Zn2B Nd3 Zn2B 75.9(4) 7 31
Zn2B Nd3 Zn2B 75.9(4) 31_445 7_445
Zn2B Nd3 Zn2B 104.1(4) 7 7_445
Zn2B Nd3 Zn2B 180.0(7) 31 7_445
Zn2B Nd3 Zn2B 104.1(4) 31_445 31_545
Zn2B Nd3 Zn2B 75.9(4) 7 31_545
Zn2B Nd3 Zn2B 104.1(4) 31 31_545
Zn2B Nd3 Zn2B 75.9(4) 7_445 31_545
Zn2B Nd3 Zn2B 75.9(4) 31_445 7_455
Zn2B Nd3 Zn2B 104.1(4) 7 7_455
Zn2B Nd3 Zn2B 75.9(4) 31 7_455
Zn2B Nd3 Zn2B 104.1(4) 7_445 7_455
Zn2B Nd3 Zn2B 180.0(7) 31_545 7_455
Zn2B Nd3 As2 127.62(15) 31_445 31
Zn2B Nd3 As2 52.38(15) 7 31
Zn2B Nd3 As2 59.7(3) 31 31
Zn2B Nd3 As2 120.3(3) 7_445 31
Zn2B Nd3 As2 127.62(15) 31_545 31
Zn2B Nd3 As2 52.38(15) 7_455 31
Zn2B Nd3 As2 52.38(15) 31_445 7_445
Zn2B Nd3 As2 127.62(15) 7 7_445
Zn2B Nd3 As2 120.3(3) 31 7_445
Zn2B Nd3 As2 59.7(3) 7_445 7_445
Zn2B Nd3 As2 52.38(15) 31_545 7_445
Zn2B Nd3 As2 127.62(15) 7_455 7_445
As2 Nd3 As2 180.0 31 7_445
Zn2B Nd3 As2 59.7(3) 31_445 31_445
Zn2B Nd3 As2 120.3(3) 7 31_445
Zn2B Nd3 As2 127.62(15) 31 31_445
Zn2B Nd3 As2 52.38(15) 7_445 31_445
Zn2B Nd3 As2 127.62(15) 31_545 31_445
Zn2B Nd3 As2 52.38(15) 7_455 31_445
As2 Nd3 As2 89.99(4) 31 31_445
As2 Nd3 As2 90.01(4) 7_445 31_445
Zn2B Nd3 As2 120.3(3) 31_445 7
Zn2B Nd3 As2 59.7(3) 7 7
Zn2B Nd3 As2 52.38(15) 31 7
Zn2B Nd3 As2 127.62(15) 7_445 7
Zn2B Nd3 As2 52.38(15) 31_545 7
Zn2B Nd3 As2 127.62(15) 7_455 7
As2 Nd3 As2 90.01(4) 31 7
As2 Nd3 As2 89.99(4) 7_445 7
As2 Nd3 As2 180.00(5) 31_445 7
Zn2B Nd3 As2 127.62(15) 31_445 31_545
Zn2B Nd3 As2 52.38(15) 7 31_545
Zn2B Nd3 As2 127.62(15) 31 31_545
Zn2B Nd3 As2 52.38(15) 7_445 31_545
Zn2B Nd3 As2 59.7(3) 31_545 31_545
Zn2B Nd3 As2 120.3(3) 7_455 31_545
As2 Nd3 As2 89.99(4) 31 31_545
As2 Nd3 As2 90.01(4) 7_445 31_545
As2 Nd3 As2 89.99(4) 31_445 31_545
As2 Nd3 As2 90.01(4) 7 31_545
Zn2B Nd3 As2 52.38(15) 31_445 7_455
Zn2B Nd3 As2 127.62(15) 7 7_455
Zn2B Nd3 As2 52.38(15) 31 7_455
Zn2B Nd3 As2 127.62(15) 7_445 7_455
Zn2B Nd3 As2 120.3(3) 31_545 7_455
Zn2B Nd3 As2 59.7(3) 7_455 7_455
As2 Nd3 As2 90.01(4) 31 7_455
As2 Nd3 As2 89.99(4) 7_445 7_455
As2 Nd3 As2 90.01(4) 31_445 7_455
As2 Nd3 As2 89.99(4) 7 7_455
As2 Nd3 As2 180.00(5) 31_545 7_455
As4 Nd4 As4 180.00(4) 25_445 13_554
As4 Nd4 As4 89.37(3) 25_445 25
As4 Nd4 As4 90.63(3) 13_554 25
As4 Nd4 As4 90.63(3) 25_445 13_444
As4 Nd4 As4 89.37(3) 13_554 13_444
As4 Nd4 As4 180.00(4) 25 13_444
As4 Nd4 As4 90.63(3) 25_445 13_544
As4 Nd4 As4 89.37(3) 13_554 13_544
As4 Nd4 As4 90.63(3) 25 13_544
As4 Nd4 As4 89.37(3) 13_444 13_544
As4 Nd4 As4 89.37(3) 25_445 25_455
As4 Nd4 As4 90.63(3) 13_554 25_455
As4 Nd4 As4 89.37(3) 25 25_455
As4 Nd4 As4 90.63(3) 13_444 25_455
As4 Nd4 As4 180.00(4) 13_544 25_455
As2 Zn1 As3 109.67(5) . 25_445
As2 Zn1 As3 109.67(5) . 25
As3 Zn1 As3 109.27(5) 25_445 25
As2 Zn1 As3 109.67(5) . 25_455
As3 Zn1 As3 109.27(5) 25_445 25_455
As3 Zn1 As3 109.27(5) 25 25_455
As2 Zn1 Zn2A 51.57(5) . 25
As3 Zn1 Zn2A 125.32(3) 25_445 25
As3 Zn1 Zn2A 58.10(6) 25 25
As3 Zn1 Zn2A 125.32(3) 25_455 25
As2 Zn1 Zn2A 51.57(5) . 25_445
As3 Zn1 Zn2A 58.10(6) 25_445 25_445
As3 Zn1 Zn2A 125.32(3) 25 25_445
As3 Zn1 Zn2A 125.32(3) 25_455 25_445
Zn2A Zn1 Zn2A 85.44(8) 25 25_445
As2 Zn1 Zn2A 51.57(5) . 25_455
As3 Zn1 Zn2A 125.32(3) 25_445 25_455
As3 Zn1 Zn2A 125.32(3) 25 25_455
As3 Zn1 Zn2A 58.10(6) 25_455 25_455
Zn2A Zn1 Zn2A 85.44(8) 25 25_455
Zn2A Zn1 Zn2A 85.44(8) 25_445 25_455
As2 Zn1 Nd2 137.76(2) . 13_444
As3 Zn1 Nd2 55.55(4) 25_445 13_444
As3 Zn1 Nd2 112.56(7) 25 13_444
As3 Zn1 Nd2 55.55(4) 25_455 13_444
Zn2A Zn1 Nd2 170.67(7) 25 13_444
Zn2A Zn1 Nd2 101.35(4) 25_445 13_444
Zn2A Zn1 Nd2 101.36(4) 25_455 13_444
As2 Zn1 Nd2 137.76(2) . 13_554
As3 Zn1 Nd2 112.56(7) 25_445 13_554
As3 Zn1 Nd2 55.55(4) 25 13_554
As3 Zn1 Nd2 55.55(4) 25_455 13_554
Zn2A Zn1 Nd2 101.35(4) 25 13_554
Zn2A Zn1 Nd2 170.67(7) 25_445 13_554
Zn2A Zn1 Nd2 101.36(4) 25_455 13_554
Nd2 Zn1 Nd2 71.20(4) 13_444 13_554
As2 Zn1 Nd2 137.76(2) . 13_544
As3 Zn1 Nd2 55.55(4) 25_445 13_544
As3 Zn1 Nd2 55.55(4) 25 13_544
As3 Zn1 Nd2 112.56(7) 25_455 13_544
Zn2A Zn1 Nd2 101.36(4) 25 13_544
Zn2A Zn1 Nd2 101.36(4) 25_445 13_544
Zn2A Zn1 Nd2 170.67(7) 25_455 13_544
Nd2 Zn1 Nd2 71.20(4) 13_444 13_544
Nd2 Zn1 Nd2 71.20(4) 13_554 13_544
Zn2B Zn2A As2 76.47(8) . 25_445
Zn2B Zn2A As2 76.47(8) . 25
As2 Zn2A As2 114.70(6) 25_445 25
Zn2B Zn2A As2 76.47(8) . 25_455
As2 Zn2A As2 114.70(6) 25_445 25_455
As2 Zn2A As2 114.70(6) 25 25_455
Zn2B Zn2A As3 180.0 . .
As2 Zn2A As3 103.53(8) 25_445 .
As2 Zn2A As3 103.53(8) 25 .
As2 Zn2A As3 103.53(8) 25_455 .
Zn2B Zn2A Zn1 128.43(5) . 25
As2 Zn2A Zn1 121.75(5) 25_445 25
As2 Zn2A Zn1 51.95(5) 25 25
As2 Zn2A Zn1 121.75(5) 25_455 25
As3 Zn2A Zn1 51.57(5) . 25
Zn2B Zn2A Zn1 128.43(5) . 25_445
As2 Zn2A Zn1 51.95(5) 25_445 25_445
As2 Zn2A Zn1 121.75(5) 25 25_445
As2 Zn2A Zn1 121.75(5) 25_455 25_445
As3 Zn2A Zn1 51.57(5) . 25_445
Zn1 Zn2A Zn1 85.45(8) 25 25_445
Zn2B Zn2A Zn1 128.43(5) . 25_455
As2 Zn2A Zn1 121.75(5) 25_445 25_455
As2 Zn2A Zn1 121.75(5) 25 25_455
As2 Zn2A Zn1 51.95(5) 25_455 25_455
As3 Zn2A Zn1 51.57(5) . 25_455
Zn1 Zn2A Zn1 85.45(8) 25 25_455
Zn1 Zn2A Zn1 85.45(8) 25_445 25_455
Zn2B Zn2A Nd3 46.52(4) . 13_444
As2 Zn2A Nd3 59.09(5) 25_445 13_444
As2 Zn2A Nd3 123.00(11) 25 13_444
As2 Zn2A Nd3 59.09(5) 25_455 13_444
As3 Zn2A Nd3 133.48(4) . 13_444
Zn1 Zn2A Nd3 174.95(9) 25 13_444
Zn1 Zn2A Nd3 98.24(3) 25_445 13_444
Zn1 Zn2A Nd3 98.24(3) 25_455 13_444
Zn2B Zn2A Nd3 46.52(4) . 13_554
As2 Zn2A Nd3 123.00(11) 25_445 13_554
As2 Zn2A Nd3 59.09(5) 25 13_554
As2 Zn2A Nd3 59.09(5) 25_455 13_554
As3 Zn2A Nd3 133.48(4) . 13_554
Zn1 Zn2A Nd3 98.24(3) 25 13_554
Zn1 Zn2A Nd3 174.95(9) 25_445 13_554
Zn1 Zn2A Nd3 98.24(3) 25_455 13_554
Nd3 Zn2A Nd3 77.87(6) 13_444 13_554
Zn2B Zn2A Nd3 46.52(4) . 13_544
As2 Zn2A Nd3 59.09(5) 25_445 13_544
As2 Zn2A Nd3 59.09(5) 25 13_544
As2 Zn2A Nd3 123.00(11) 25_455 13_544
As3 Zn2A Nd3 133.48(4) . 13_544
Zn1 Zn2A Nd3 98.24(3) 25 13_544
Zn1 Zn2A Nd3 98.24(3) 25_445 13_544
Zn1 Zn2A Nd3 174.95(9) 25_455 13_544
Nd3 Zn2A Nd3 77.87(6) 13_444 13_544
Nd3 Zn2A Nd3 77.87(6) 13_554 13_544
Zn2A Zn2B As2 75.8(4) . 25
Zn2A Zn2B As2 75.8(4) . 25_445
As2 Zn2B As2 114.2(3) 25 25_445
Zn2A Zn2B As2 75.8(4) . 25_455
As2 Zn2B As2 114.2(3) 25 25_455
As2 Zn2B As2 114.2(3) 25_445 25_455
Zn2A Zn2B Nd3 114.4(3) . 13_444
As2 Zn2B Nd3 169.8(7) 25 13_444
As2 Zn2B Nd3 70.14(6) 25_445 13_444
As2 Zn2B Nd3 70.14(6) 25_455 13_444
Zn2A Zn2B Nd3 114.4(3) . 13_554
As2 Zn2B Nd3 70.14(6) 25 13_554
As2 Zn2B Nd3 169.8(7) 25_445 13_554
As2 Zn2B Nd3 70.14(6) 25_455 13_554
Nd3 Zn2B Nd3 104.1(4) 13_444 13_554
Zn2A Zn2B Nd3 114.4(3) . 13_544
As2 Zn2B Nd3 70.14(6) 25 13_544
As2 Zn2B Nd3 70.14(6) 25_445 13_544
As2 Zn2B Nd3 169.8(7) 25_455 13_544
Nd3 Zn2B Nd3 104.1(4) 13_444 13_544
Nd3 Zn2B Nd3 104.1(4) 13_554 13_544
Zn2A Zn2B As2 180.0 . .
As2 Zn2B As2 104.2(4) 25 .
As2 Zn2B As2 104.2(4) 25_445 .
As2 Zn2B As2 104.2(4) 25_455 .
Nd3 Zn2B As2 65.6(3) 13_444 .
Nd3 Zn2B As2 65.6(3) 13_554 .
Nd3 Zn2B As2 65.6(3) 13_544 .
Nd2 As1 Nd2 90.49(4) 13_554 13_444
Nd2 As1 Nd2 90.49(4) 13_554 13_544
Nd2 As1 Nd2 90.49(4) 13_444 13_544
Nd2 As1 Nd1 178.70(5) 13_554 25_445
Nd2 As1 Nd1 90.423(18) 13_444 25_445
Nd2 As1 Nd1 90.423(18) 13_544 25_445
Nd2 As1 Nd1 90.423(18) 13_554 25
Nd2 As1 Nd1 178.70(5) 13_444 25
Nd2 As1 Nd1 90.423(19) 13_544 25
Nd1 As1 Nd1 88.65(4) 25_445 25
Nd2 As1 Nd1 90.423(18) 13_554 25_455
Nd2 As1 Nd1 90.423(19) 13_444 25_455
Nd2 As1 Nd1 178.70(5) 13_544 25_455
Nd1 As1 Nd1 88.65(4) 25_445 25_455
Nd1 As1 Nd1 88.65(4) 25 25_455
Zn2A As2 Zn2A 114.70(6) 25_445 25
Zn2A As2 Zn2A 114.70(6) 25_445 25_455
Zn2A As2 Zn2A 114.70(6) 25 25_455
Zn2A As2 Zn2B 121.92(5) 25_445 25
Zn2A As2 Zn2B 27.8(4) 25 25
Zn2A As2 Zn2B 121.92(5) 25_455 25
Zn2A As2 Zn2B 27.8(4) 25_445 25_445
Zn2A As2 Zn2B 121.92(5) 25 25_445
Zn2A As2 Zn2B 121.92(5) 25_455 25_445
Zn2B As2 Zn2B 114.2(3) 25 25_445
Zn2A As2 Zn2B 121.92(5) 25_445 25_455
Zn2A As2 Zn2B 121.92(5) 25 25_455
Zn2A As2 Zn2B 27.8(4) 25_455 25_455
Zn2B As2 Zn2B 114.2(3) 25 25_455
Zn2B As2 Zn2B 114.2(3) 25_445 25_455
Zn2A As2 Zn1 76.47(8) 25_445 .
Zn2A As2 Zn1 76.47(8) 25 .
Zn2A As2 Zn1 76.47(8) 25_455 .
Zn2B As2 Zn1 104.2(4) 25 .
Zn2B As2 Zn1 104.2(4) 25_445 .
Zn2B As2 Zn1 104.2(4) 25_455 .
Zn2A As2 Zn2B 103.53(8) 25_445 .
Zn2A As2 Zn2B 103.53(8) 25 .
Zn2A As2 Zn2B 103.53(8) 25_455 .
Zn2B As2 Zn2B 75.8(4) 25 .
Zn2B As2 Zn2B 75.8(4) 25_445 .
Zn2B As2 Zn2B 75.8(4) 25_455 .
Zn1 As2 Zn2B 180.0 . .
Zn2A As2 Nd3 158.26(9) 25_445 13_554
Zn2A As2 Nd3 74.82(5) 25 13_554
Zn2A As2 Nd3 74.82(5) 25_455 13_554
Zn2B As2 Nd3 57.5(2) 25 13_554
Zn2B As2 Nd3 130.5(4) 25_445 13_554
Zn2B As2 Nd3 57.5(2) 25_455 13_554
Zn1 As2 Nd3 125.27(3) . 13_554
Zn2B As2 Nd3 54.73(3) . 13_554
Zn2A As2 Nd3 74.82(5) 25_445 13_444
Zn2A As2 Nd3 158.26(9) 25 13_444
Zn2A As2 Nd3 74.82(5) 25_455 13_444
Zn2B As2 Nd3 130.5(4) 25 13_444
Zn2B As2 Nd3 57.5(2) 25_445 13_444
Zn2B As2 Nd3 57.5(2) 25_455 13_444
Zn1 As2 Nd3 125.27(3) . 13_444
Zn2B As2 Nd3 54.73(3) . 13_444
Nd3 As2 Nd3 89.99(4) 13_554 13_444
Zn2A As2 Nd3 74.82(5) 25_445 13_544
Zn2A As2 Nd3 74.82(5) 25 13_544
Zn2A As2 Nd3 158.26(9) 25_455 13_544
Zn2B As2 Nd3 57.5(2) 25 13_544
Zn2B As2 Nd3 57.5(2) 25_445 13_544
Zn2B As2 Nd3 130.5(4) 25_455 13_544
Zn1 As2 Nd3 125.27(3) . 13_544
Zn2B As2 Nd3 54.73(3) . 13_544
Nd3 As2 Nd3 89.99(4) 13_554 13_544
Nd3 As2 Nd3 89.99(4) 13_444 13_544
Zn1 As3 Zn1 109.26(5) 25_445 25
Zn1 As3 Zn1 109.26(5) 25_445 25_455
Zn1 As3 Zn1 109.26(5) 25 25_455
Zn1 As3 Zn2A 70.32(5) 25_445 .
Zn1 As3 Zn2A 70.32(5) 25 .
Zn1 As3 Zn2A 70.32(5) 25_455 .
Zn1 As3 Nd2 163.05(7) 25_445 31
Zn1 As3 Nd2 79.81(3) 25 31
Zn1 As3 Nd2 79.81(3) 25_455 31
Zn2A As3 Nd2 126.63(3) . 31
Zn1 As3 Nd2 79.81(3) 25_445 31_445
Zn1 As3 Nd2 163.05(7) 25 31_445
Zn1 As3 Nd2 79.81(3) 25_455 31_445
Zn2A As3 Nd2 126.63(3) . 31_445
Nd2 As3 Nd2 88.05(4) 31 31_445
Zn1 As3 Nd2 79.81(3) 25_445 31_545
Zn1 As3 Nd2 79.81(3) 25 31_545
Zn1 As3 Nd2 163.05(7) 25_455 31_545
Zn2A As3 Nd2 126.63(3) . 31_545
Nd2 As3 Nd2 88.05(4) 31 31_545
Nd2 As3 Nd2 88.05(4) 31_445 31_545
Nd1 As4 Nd1 90.09(4) 31 31_445
Nd1 As4 Nd1 90.09(4) 31 31_545
Nd1 As4 Nd1 90.09(4) 31_445 31_545
Nd1 As4 Nd4 179.49(5) 31 7_445
Nd1 As4 Nd4 90.271(16) 31_445 7_445
Nd1 As4 Nd4 90.272(16) 31_545 7_445
Nd1 As4 Nd4 90.271(16) 31 7
Nd1 As4 Nd4 179.49(5) 31_445 7
Nd1 As4 Nd4 90.272(16) 31_545 7
Nd4 As4 Nd4 89.36(4) 7_445 7
Nd1 As4 Nd4 90.272(16) 31 7_455
Nd1 As4 Nd4 90.272(16) 31_445 7_455
Nd1 As4 Nd4 179.49(5) 31_545 7_455
Nd4 As4 Nd4 89.36(3) 7_445 7_455
Nd4 As4 Nd4 89.36(3) 7 7_455
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Nd1 As4 2.9702(11) 31
Nd1 As4 2.9702(11) 31_445
Nd1 As4 2.9702(11) 31_545
Nd1 As1 3.0085(11) 25_445
Nd1 As1 3.0085(11) 25
Nd1 As1 3.0085(11) 25_455
Nd2 As1 2.9596(11) 7_445
Nd2 As1 2.9596(11) 7
Nd2 As1 2.9596(11) 7_455
Nd2 As3 3.0247(11) 31
Nd2 As3 3.0247(11) 31_445
Nd2 As3 3.0247(11) 31_545
Nd2 Zn1 3.6109(17) 7
Nd2 Zn1 3.6109(17) 7_445
Nd2 Zn1 3.6109(17) 7_455
Nd3 Zn2B 2.665(7) 31_445
Nd3 Zn2B 2.665(7) 7
Nd3 Zn2B 2.665(7) 31
Nd3 Zn2B 2.665(7) 7_445
Nd3 Zn2B 2.665(7) 31_545
Nd3 Zn2B 2.665(7) 7_455
Nd3 As2 2.9729(11) 31
Nd3 As2 2.9729(11) 7_445
Nd3 As2 2.9728(11) 31_445
Nd3 As2 2.9728(11) 7
Nd3 As2 2.9729(11) 31_545
Nd3 As2 2.9729(11) 7_455
Nd4 As4 2.9890(10) 25_445
Nd4 As4 2.9890(10) 13_554
Nd4 As4 2.9890(10) 25
Nd4 As4 2.9890(10) 13_444
Nd4 As4 2.9890(10) 13_544
Nd4 As4 2.9890(10) 25_455
Zn1 As2 2.510(3) .
Zn1 As3 2.5775(10) 25_445
Zn1 As3 2.5775(11) 25
Zn1 As3 2.5776(10) 25_455
Zn1 Zn2A 3.098(2) 25
Zn1 Zn2A 3.098(2) 25_445
Zn1 Zn2A 3.098(2) 25_455
Zn1 Nd2 3.6106(17) 13_444
Zn1 Nd2 3.6106(17) 13_554
Zn1 Nd2 3.6107(17) 13_544
Zn2A Zn2B 1.200(17) .
Zn2A As2 2.4963(10) 25_445
Zn2A As2 2.4963(10) 25
Zn2A As2 2.4963(10) 25_455
Zn2A As3 2.793(3) .
Zn2A Zn1 3.098(2) 25
Zn2A Zn1 3.098(2) 25_445
Zn2A Zn1 3.098(2) 25_455
Zn2A Nd3 3.345(2) 13_444
Zn2A Nd3 3.345(2) 13_554
Zn2A Nd3 3.345(2) 13_544
Zn2B As2 2.504(4) 25
Zn2B As2 2.504(4) 25_445
Zn2B As2 2.504(4) 25_455
Zn2B Nd3 2.665(7) 13_444
Zn2B Nd3 2.665(7) 13_554
Zn2B Nd3 2.665(7) 13_544
Zn2B As2 2.818(17) .
As1 Nd2 2.9599(11) 13_554
As1 Nd2 2.9599(11) 13_444
As1 Nd2 2.9599(11) 13_544
As1 Nd1 3.0082(11) 25_445
As1 Nd1 3.0082(11) 25
As1 Nd1 3.0082(11) 25_455
As2 Zn2A 2.4963(10) 25_445
As2 Zn2A 2.4963(10) 25
As2 Zn2A 2.4963(10) 25_455
As2 Zn2B 2.504(4) 25
As2 Zn2B 2.504(4) 25_445
As2 Zn2B 2.504(4) 25_455
As2 Nd3 2.9727(11) 13_554
As2 Nd3 2.9727(11) 13_444
As2 Nd3 2.9727(11) 13_544
As3 Zn1 2.5776(10) 25_445
As3 Zn1 2.5776(11) 25
As3 Zn1 2.5776(10) 25_455
As3 Nd2 3.0244(11) 31
As3 Nd2 3.0244(11) 31_445
As3 Nd2 3.0244(11) 31_545
As4 Nd1 2.9702(11) 31
As4 Nd1 2.9702(11) 31_445
As4 Nd1 2.9702(11) 31_545
As4 Nd4 2.9892(10) 7_445
As4 Nd4 2.9892(10) 7
As4 Nd4 2.9892(10) 7_455
