#------------------------------------------------------------------------------
#$Date: 2016-03-23 21:43:14 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179455 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/52/4335287.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_4335287
loop_
_publ_author_name
'Xinsong Lin'
'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
;
 Homologous Series of Rare-Earth Zinc Arsenides REZn2-xAs2.n(REAs) (RE=
 La-Nd, Sm;n= 3, 4, 5, 6)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7261
_journal_page_last               7270
_journal_paper_doi               10.1021/ic400933v
_journal_volume                  52
_journal_year                    2013
_chemical_formula_structural     'Nd6 Zn1.67 As6.83'
_chemical_formula_sum            'As6.83 Nd6 Zn1.67'
_chemical_formula_weight         1486.34
_chemical_name_common            'neodymium zinc arsenide (6/1.7/6.8)'
_chemical_name_systematic        'neodymium zinc arsenide (6/1.7/6.8)'
_space_group_IT_number           166
_symmetry_cell_setting           trigonal
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   4.2283(14)
_cell_length_b                   4.2283(14)
_cell_length_c                   72.58(2)
_cell_measurement_reflns_used    528
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.41
_cell_measurement_theta_min      5.90
_cell_volume                     1123.8(6)
_computing_cell_refinement       'Bruker SAINT 7.68A (Bruker, 2009)'
_computing_data_collection       'Bruker SMART 5.054 (Bruker, 1999)'
_computing_data_reduction        'Bruker SAINT 7.68A'
_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      296(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker PLATFORM/SMART APEX II CCD'
_diffrn_measurement_method       'φ and 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  0.1055
_diffrn_reflns_av_sigmaI/netI    0.0639
_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       109
_diffrn_reflns_limit_l_min       -109
_diffrn_reflns_number            5276
_diffrn_reflns_theta_full        33.23
_diffrn_reflns_theta_max         33.23
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    37.942
_exptl_absorpt_correction_T_max  0.5063
_exptl_absorpt_correction_T_min  0.3282
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Bruker SHELXTL 6.12 (Sheldrick, 2001)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    6.588
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1906
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         9.494
_refine_diff_density_min         -4.123
_refine_diff_density_rms         0.645
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_matrix_type           full
_refine_ls_number_parameters     26
_refine_ls_number_reflns         658
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.1025
_refine_ls_R_factor_gt           0.0521
_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)+(0.0698P)²+21.4184P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1313
_refine_ls_wR_factor_ref         0.1581
_reflns_number_gt                358
_reflns_number_total             658
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic400933v_si_002_8.cif
_cod_data_source_block           nd6zn1.7as6.8
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_database_code               4335287
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Nd1 Nd 0.0000 0.0000 0.071253(17) 0.0139(3) Uani 1 6 d S
Nd2 Nd 0.0000 0.0000 0.309604(17) 0.0134(3) Uani 1 6 d S
Nd3 Nd 0.0000 0.0000 0.452222(19) 0.0190(4) Uani 1 6 d S
Zn1 Zn 0.0000 0.0000 0.17918(6) 0.0238(14) Uiso 0.740(12) 6 d SP
Zn2 Zn 0.0000 0.0000 0.1671(6) 0.024(2) Uiso 0.086(6) 6 d SP
As1 As 0.0000 0.0000 0.14380(4) 0.0137(7) Uani 0.914(6) 6 d SP
As2 As 0.0000 0.0000 0.23755(3) 0.0143(5) Uani 1 6 d S
As3 As 0.0000 0.0000 0.38119(3) 0.0132(5) Uani 1 6 d S
As4 As 0.0000 0.0000 0.0000 0.0139(7) Uani 1 12 d S
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
As3 Nd1 As3 90.61(6) 13_444 13_554
As3 Nd1 As3 90.61(6) 13_444 13_544
As3 Nd1 As3 90.61(6) 13_554 13_544
As3 Nd1 As2 178.72(6) 13_444 25
As3 Nd1 As2 90.29(4) 13_554 25
As3 Nd1 As2 90.29(4) 13_544 25
As3 Nd1 As2 90.29(4) 13_444 25_445
As3 Nd1 As2 178.72(6) 13_554 25_445
As3 Nd1 As2 90.29(4) 13_544 25_445
As2 Nd1 As2 88.80(6) 25 25_445
As3 Nd1 As2 90.29(4) 13_444 25_455
As3 Nd1 As2 90.29(4) 13_554 25_455
As3 Nd1 As2 178.72(6) 13_544 25_455
As2 Nd1 As2 88.80(6) 25 25_455
As2 Nd1 As2 88.80(6) 25_445 25_455
As4 Nd2 As4 90.08(3) 7 7_445
As4 Nd2 As4 90.08(3) 7 7_455
As4 Nd2 As4 90.08(3) 7_445 7_455
As4 Nd2 As3 179.55(5) 7 31_445
As4 Nd2 As3 90.24(3) 7_445 31_445
As4 Nd2 As3 90.24(3) 7_455 31_445
As4 Nd2 As3 90.24(3) 7 31
As4 Nd2 As3 179.55(5) 7_445 31
As4 Nd2 As3 90.24(3) 7_455 31
As3 Nd2 As3 89.45(6) 31_445 31
As4 Nd2 As3 90.24(3) 7 31_545
As4 Nd2 As3 90.24(3) 7_445 31_545
As4 Nd2 As3 179.55(5) 7_455 31_545
As3 Nd2 As3 89.45(6) 31_445 31_545
As3 Nd2 As3 89.45(6) 31 31_545
As2 Nd3 As2 91.09(6) 31_445 31
As2 Nd3 As2 91.09(6) 31_445 31_545
As2 Nd3 As2 91.09(6) 31 31_545
As2 Nd3 As1 177.96(7) 31_445 7
As2 Nd3 As1 90.34(4) 31 7
As2 Nd3 As1 90.34(4) 31_545 7
As2 Nd3 As1 90.34(4) 31_445 7_445
As2 Nd3 As1 177.96(7) 31 7_445
As2 Nd3 As1 90.34(4) 31_545 7_445
As1 Nd3 As1 88.20(6) 7 7_445
As2 Nd3 As1 90.34(4) 31_445 7_455
As2 Nd3 As1 90.34(4) 31 7_455
As2 Nd3 As1 177.96(7) 31_545 7_455
As1 Nd3 As1 88.20(6) 7 7_455
As1 Nd3 As1 88.20(6) 7_445 7_455
As2 Nd3 Zn1 133.96(3) 31_445 31
As2 Nd3 Zn1 80.84(7) 31 31
As2 Nd3 Zn1 133.96(3) 31_545 31
As1 Nd3 Zn1 44.92(3) 7 31
As1 Nd3 Zn1 97.12(8) 7_445 31
As1 Nd3 Zn1 44.93(3) 7_455 31
As2 Nd3 Zn1 80.84(7) 31_445 31_445
As2 Nd3 Zn1 133.96(3) 31 31_445
As2 Nd3 Zn1 133.96(3) 31_545 31_445
As1 Nd3 Zn1 97.12(8) 7 31_445
As1 Nd3 Zn1 44.92(3) 7_445 31_445
As1 Nd3 Zn1 44.93(3) 7_455 31_445
Zn1 Nd3 Zn1 73.42(9) 31 31_445
As2 Nd3 Zn1 133.96(3) 31_445 31_545
As2 Nd3 Zn1 133.96(3) 31 31_545
As2 Nd3 Zn1 80.84(7) 31_545 31_545
As1 Nd3 Zn1 44.93(3) 7 31_545
As1 Nd3 Zn1 44.93(3) 7_445 31_545
As1 Nd3 Zn1 97.12(8) 7_455 31_545
Zn1 Nd3 Zn1 73.42(9) 31 31_545
Zn1 Nd3 Zn1 73.42(9) 31_445 31_545
Zn2 Zn1 As1 107.11(11) . 25
Zn2 Zn1 As1 107.11(11) . 25_445
As1 Zn1 As1 111.73(10) 25 25_445
Zn2 Zn1 As1 107.11(11) . 25_455
As1 Zn1 As1 111.73(10) 25 25_455
As1 Zn1 As1 111.73(10) 25_445 25_455
Zn2 Zn1 As1 0.000(3) . .
As1 Zn1 As1 107.11(11) 25 .
As1 Zn1 As1 107.11(11) 25_445 .
As1 Zn1 As1 107.11(11) 25_455 .
Zn2 Zn1 Zn2 69.0(9) . 25_445
As1 Zn1 Zn2 123.48(10) 25 25_445
As1 Zn1 Zn2 38.1(8) 25_445 25_445
As1 Zn1 Zn2 123.47(10) 25_455 25_445
As1 Zn1 Zn2 69.0(9) . 25_445
Zn2 Zn1 Zn2 69.0(9) . 25
As1 Zn1 Zn2 38.1(8) 25 25
As1 Zn1 Zn2 123.48(10) 25_445 25
As1 Zn1 Zn2 123.47(11) 25_455 25
As1 Zn1 Zn2 69.0(9) . 25
Zn2 Zn1 Zn2 107.9(9) 25_445 25
Zn2 Zn1 Zn2 69.0(9) . 25_455
As1 Zn1 Zn2 123.47(11) 25 25_455
As1 Zn1 Zn2 123.47(10) 25_445 25_455
As1 Zn1 Zn2 38.1(8) 25_455 25_455
As1 Zn1 Zn2 69.0(9) . 25_455
Zn2 Zn1 Zn2 107.9(9) 25_445 25_455
Zn2 Zn1 Zn2 107.9(9) 25 25_455
Zn2 Zn1 Zn1 53.34(14) . 25_445
As1 Zn1 Zn1 123.99(7) 25 25_445
As1 Zn1 Zn1 53.77(7) 25_445 25_445
As1 Zn1 Zn1 123.99(7) 25_455 25_445
As1 Zn1 Zn1 53.34(14) . 25_445
Zn2 Zn1 Zn1 15.7(8) 25_445 25_445
Zn2 Zn1 Zn1 99.2(7) 25 25_445
Zn2 Zn1 Zn1 99.2(7) 25_455 25_445
Zn2 Zn1 Zn1 53.34(14) . 25
As1 Zn1 Zn1 53.77(7) 25 25
As1 Zn1 Zn1 123.99(7) 25_445 25
As1 Zn1 Zn1 123.99(7) 25_455 25
As1 Zn1 Zn1 53.34(14) . 25
Zn2 Zn1 Zn1 99.2(7) 25_445 25
Zn2 Zn1 Zn1 15.7(8) 25 25
Zn2 Zn1 Zn1 99.2(7) 25_455 25
Zn1 Zn1 Zn1 88.0(2) 25_445 25
Zn2 Zn1 Zn1 53.34(14) . 25_455
As1 Zn1 Zn1 123.99(7) 25 25_455
As1 Zn1 Zn1 123.99(7) 25_445 25_455
As1 Zn1 Zn1 53.77(7) 25_455 25_455
As1 Zn1 Zn1 53.34(14) . 25_455
Zn2 Zn1 Zn1 99.2(7) 25_445 25_455
Zn2 Zn1 Zn1 99.2(7) 25 25_455
Zn2 Zn1 Zn1 15.7(8) 25_455 25_455
Zn1 Zn1 Zn1 88.0(2) 25_445 25_455
Zn1 Zn1 Zn1 88.0(2) 25 25_455
Zn2 Zn1 Nd3 136.35(6) . 31
As1 Zn1 Nd3 57.13(7) 25 31
As1 Zn1 Nd3 116.54(16) 25_445 31
As1 Zn1 Nd3 57.13(7) 25_455 31
As1 Zn1 Nd3 136.35(5) . 31
Zn2 Zn1 Nd3 154.7(9) 25_445 31
Zn2 Zn1 Nd3 86.4(7) 25 31
Zn2 Zn1 Nd3 86.4(7) 25_455 31
Zn1 Zn1 Nd3 170.31(19) 25_445 31
Zn1 Zn1 Nd3 98.93(8) 25 31
Zn1 Zn1 Nd3 98.93(8) 25_455 31
Zn1 Zn2 As1 180.0 . .
Zn1 Zn2 Zn2 91.4(19) . 25_445
As1 Zn2 Zn2 88.6(19) . 25_445
Zn1 Zn2 Zn2 91.4(19) . 25
As1 Zn2 Zn2 88.6(19) . 25
Zn2 Zn2 Zn2 119.94(17) 25_445 25
Zn1 Zn2 Zn2 91.4(19) . 25_455
As1 Zn2 Zn2 88.6(19) . 25_455
Zn2 Zn2 Zn2 119.94(17) 25_445 25_455
Zn2 Zn2 Zn2 119.94(18) 25 25_455
Zn1 Zn2 Zn1 111.0(9) . 25_445
As1 Zn2 Zn1 69.0(9) . 25_445
Zn2 Zn2 Zn1 19.6(11) 25_445 25_445
Zn2 Zn2 Zn1 117.3(10) 25 25_445
Zn2 Zn2 Zn1 117.3(10) 25_455 25_445
Zn1 Zn2 Zn1 111.0(9) . 25
As1 Zn2 Zn1 69.0(9) . 25
Zn2 Zn2 Zn1 117.3(10) 25_445 25
Zn2 Zn2 Zn1 19.6(11) 25 25
Zn2 Zn2 Zn1 117.3(10) 25_455 25
Zn1 Zn2 Zn1 107.9(9) 25_445 25
Zn1 Zn2 Zn1 111.0(9) . 25_455
As1 Zn2 Zn1 69.0(9) . 25_455
Zn2 Zn2 Zn1 117.3(10) 25_445 25_455
Zn2 Zn2 Zn1 117.3(10) 25 25_455
Zn2 Zn2 Zn1 19.6(11) 25_455 25_455
Zn1 Zn2 Zn1 107.9(9) 25_445 25_455
Zn1 Zn2 Zn1 107.9(9) 25 25_455
Zn1 Zn2 As1 56.3(7) . 25
As1 Zn2 As1 123.7(7) . 25
Zn2 Zn2 As1 115.4(14) 25_445 25
Zn2 Zn2 As1 35.1(13) 25 25
Zn2 Zn2 As1 115.4(14) 25_455 25
Zn1 Zn2 As1 126.0(4) 25_445 25
Zn1 Zn2 As1 54.8(2) 25 25
Zn1 Zn2 As1 126.0(4) 25_455 25
Zn1 Zn2 As1 56.3(7) . 25_445
As1 Zn2 As1 123.7(7) . 25_445
Zn2 Zn2 As1 35.1(13) 25_445 25_445
Zn2 Zn2 As1 115.4(14) 25 25_445
Zn2 Zn2 As1 115.4(13) 25_455 25_445
Zn1 Zn2 As1 54.8(2) 25_445 25_445
Zn1 Zn2 As1 126.0(4) 25 25_445
Zn1 Zn2 As1 126.0(4) 25_455 25_445
As1 Zn2 As1 92.1(9) 25 25_445
Zn1 Zn2 As1 56.3(7) . 25_455
As1 Zn2 As1 123.7(7) . 25_455
Zn2 Zn2 As1 115.4(14) 25_445 25_455
Zn2 Zn2 As1 115.4(14) 25 25_455
Zn2 Zn2 As1 35.1(13) 25_455 25_455
Zn1 Zn2 As1 126.0(4) 25_445 25_455
Zn1 Zn2 As1 126.0(4) 25 25_455
Zn1 Zn2 As1 54.8(2) 25_455 25_455
As1 Zn2 As1 92.1(9) 25 25_455
As1 Zn2 As1 92.1(9) 25_445 25_455
Zn2 As1 Zn1 72.89(11) . 25
Zn2 As1 Zn1 72.89(11) . 25_445
Zn1 As1 Zn1 111.73(10) 25 25_445
Zn2 As1 Zn1 72.89(11) . 25_455
Zn1 As1 Zn1 111.73(10) 25 25_455
Zn1 As1 Zn1 111.73(10) 25_445 25_455
Zn2 As1 Zn1 0.000(2) . .
Zn1 As1 Zn1 72.89(11) 25 .
Zn1 As1 Zn1 72.89(11) 25_445 .
Zn1 As1 Zn1 72.89(11) 25_455 .
Zn2 As1 Zn2 56.3(7) . 25
Zn1 As1 Zn2 16.6(6) 25 25
Zn1 As1 Zn2 103.5(4) 25_445 25
Zn1 As1 Zn2 103.5(4) 25_455 25
Zn1 As1 Zn2 56.3(7) . 25
Zn2 As1 Zn2 56.3(7) . 25_445
Zn1 As1 Zn2 103.5(4) 25 25_445
Zn1 As1 Zn2 16.6(6) 25_445 25_445
Zn1 As1 Zn2 103.5(4) 25_455 25_445
Zn1 As1 Zn2 56.3(7) . 25_445
Zn2 As1 Zn2 92.1(9) 25 25_445
Zn2 As1 Zn2 56.3(7) . 25_455
Zn1 As1 Zn2 103.5(4) 25 25_455
Zn1 As1 Zn2 103.5(4) 25_445 25_455
Zn1 As1 Zn2 16.6(6) 25_455 25_455
Zn1 As1 Zn2 56.3(7) . 25_455
Zn2 As1 Zn2 92.1(9) 25 25_455
Zn2 As1 Zn2 92.1(9) 25_445 25_455
Zn2 As1 Nd3 126.53(5) . 13_444
Zn1 As1 Nd3 160.58(14) 25 13_444
Zn1 As1 Nd3 77.94(7) 25_445 13_444
Zn1 As1 Nd3 77.94(7) 25_455 13_444
Zn1 As1 Nd3 126.53(5) . 13_444
Zn2 As1 Nd3 177.2(7) 25 13_444
Zn2 As1 Nd3 89.8(5) 25_445 13_444
Zn2 As1 Nd3 89.8(5) 25_455 13_444
Zn2 As1 Nd3 126.53(4) . 13_554
Zn1 As1 Nd3 77.94(7) 25 13_554
Zn1 As1 Nd3 160.58(14) 25_445 13_554
Zn1 As1 Nd3 77.94(7) 25_455 13_554
Zn1 As1 Nd3 126.53(4) . 13_554
Zn2 As1 Nd3 89.8(5) 25 13_554
Zn2 As1 Nd3 177.2(7) 25_445 13_554
Zn2 As1 Nd3 89.8(5) 25_455 13_554
Nd3 As1 Nd3 88.20(6) 13_444 13_554
Zn2 As1 Nd3 126.53(5) . 13_544
Zn1 As1 Nd3 77.94(7) 25 13_544
Zn1 As1 Nd3 77.94(7) 25_445 13_544
Zn1 As1 Nd3 160.58(14) 25_455 13_544
Zn1 As1 Nd3 126.53(5) . 13_544
Zn2 As1 Nd3 89.8(5) 25 13_544
Zn2 As1 Nd3 89.8(5) 25_445 13_544
Zn2 As1 Nd3 177.2(7) 25_455 13_544
Nd3 As1 Nd3 88.20(6) 13_444 13_544
Nd3 As1 Nd3 88.20(6) 13_554 13_544
Nd3 As2 Nd3 91.09(6) 31_445 31
Nd3 As2 Nd3 91.09(6) 31_445 31_545
Nd3 As2 Nd3 91.09(6) 31 31_545
Nd3 As2 Nd1 178.37(8) 31_445 25
Nd3 As2 Nd1 90.05(3) 31 25
Nd3 As2 Nd1 90.05(3) 31_545 25
Nd3 As2 Nd1 90.05(3) 31_445 25_445
Nd3 As2 Nd1 178.37(8) 31 25_445
Nd3 As2 Nd1 90.05(3) 31_545 25_445
Nd1 As2 Nd1 88.79(6) 25 25_445
Nd3 As2 Nd1 90.05(3) 31_445 25_455
Nd3 As2 Nd1 90.05(3) 31 25_455
Nd3 As2 Nd1 178.37(8) 31_545 25_455
Nd1 As2 Nd1 88.79(6) 25 25_455
Nd1 As2 Nd1 88.79(6) 25_445 25_455
Nd1 As3 Nd1 90.61(6) 7 7_445
Nd1 As3 Nd1 90.61(6) 7 7_455
Nd1 As3 Nd1 90.61(6) 7_445 7_455
Nd1 As3 Nd2 179.18(7) 7 31_445
Nd1 As3 Nd2 89.96(3) 7_445 31_445
Nd1 As3 Nd2 89.96(3) 7_455 31_445
Nd1 As3 Nd2 89.96(3) 7 31
Nd1 As3 Nd2 179.18(7) 7_445 31
Nd1 As3 Nd2 89.96(3) 7_455 31
Nd2 As3 Nd2 89.46(6) 31_445 31
Nd1 As3 Nd2 89.96(3) 7 31_545
Nd1 As3 Nd2 89.96(3) 7_445 31_545
Nd1 As3 Nd2 179.18(7) 7_455 31_545
Nd2 As3 Nd2 89.45(6) 31_445 31_545
Nd2 As3 Nd2 89.45(6) 31 31_545
Nd2 As4 Nd2 180.00(4) 25 13_444
Nd2 As4 Nd2 90.07(3) 25 25_445
Nd2 As4 Nd2 89.93(3) 13_444 25_445
Nd2 As4 Nd2 89.93(3) 25 13_554
Nd2 As4 Nd2 90.07(3) 13_444 13_554
Nd2 As4 Nd2 180.00(4) 25_445 13_554
Nd2 As4 Nd2 89.93(3) 25 13_544
Nd2 As4 Nd2 90.07(3) 13_444 13_544
Nd2 As4 Nd2 89.93(3) 25_445 13_544
Nd2 As4 Nd2 90.07(3) 13_554 13_544
Nd2 As4 Nd2 90.07(3) 25 25_455
Nd2 As4 Nd2 89.93(3) 13_444 25_455
Nd2 As4 Nd2 90.07(3) 25_445 25_455
Nd2 As4 Nd2 89.93(3) 13_554 25_455
Nd2 As4 Nd2 180.00(4) 13_544 25_455
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Nd1 As3 2.9740(16) 13_444
Nd1 As3 2.9740(16) 13_554
Nd1 As3 2.9740(16) 13_544
Nd1 As2 3.0217(17) 25
Nd1 As2 3.0217(17) 25_445
Nd1 As2 3.0217(17) 25_455
Nd2 As4 2.9878(10) 7
Nd2 As4 2.9878(10) 7_445
Nd2 As4 2.9878(10) 7_455
Nd2 As3 3.0044(16) 31_445
Nd2 As3 3.0044(16) 31
Nd2 As3 3.0044(16) 31_545
Nd3 As2 2.9618(17) 31_445
Nd3 As2 2.9618(17) 31
Nd3 As2 2.9618(17) 31_545
Nd3 As1 3.0380(19) 7
Nd3 As1 3.0380(18) 7_445
Nd3 As1 3.0380(19) 7_455
Nd3 Zn1 3.537(4) 31
Nd3 Zn1 3.537(4) 31_445
Nd3 Zn1 3.537(4) 31_545
Zn1 Zn2 0.88(4) .
Zn1 As1 2.5542(17) 25
Zn1 As1 2.5542(17) 25_445
Zn1 As1 2.5543(17) 25_455
Zn1 As1 2.568(5) .
Zn1 Zn2 2.615(15) 25_445
Zn1 Zn2 2.615(15) 25
Zn1 Zn2 2.615(15) 25_455
Zn1 Zn1 3.043(6) 25_445
Zn1 Zn1 3.043(6) 25
Zn1 Zn1 3.043(6) 25_455
Zn1 Nd3 3.537(4) 31
Zn2 As1 1.69(4) .
Zn2 Zn2 2.442(2) 25_445
Zn2 Zn2 2.442(2) 25
Zn2 Zn2 2.442(2) 25_455
Zn2 Zn1 2.615(15) 25_445
Zn2 Zn1 2.615(15) 25
Zn2 Zn1 2.615(15) 25_455
Zn2 As1 2.94(2) 25
Zn2 As1 2.94(2) 25_445
Zn2 As1 2.94(2) 25_455
As1 Zn1 2.5543(17) 25
As1 Zn1 2.5543(17) 25_445
As1 Zn1 2.5543(17) 25_455
As1 Zn2 2.94(2) 25
As1 Zn2 2.94(2) 25_445
As1 Zn2 2.94(2) 25_455
As1 Nd3 3.0379(18) 13_444
As1 Nd3 3.0379(18) 13_554
As1 Nd3 3.0379(18) 13_544
As2 Nd3 2.9618(17) 31_445
As2 Nd3 2.9618(17) 31
As2 Nd3 2.9618(17) 31_545
As2 Nd1 3.0219(17) 25
As2 Nd1 3.0219(17) 25_445
As2 Nd1 3.0220(17) 25_455
As3 Nd1 2.9740(16) 7
As3 Nd1 2.9740(16) 7_445
As3 Nd1 2.9740(16) 7_455
As3 Nd2 3.0042(16) 31_445
As3 Nd2 3.0042(16) 31
As3 Nd2 3.0042(16) 31_545
As4 Nd2 2.9879(10) 25
As4 Nd2 2.9879(10) 13_444
As4 Nd2 2.9879(10) 25_445
As4 Nd2 2.9879(10) 13_554
As4 Nd2 2.9879(10) 13_544
As4 Nd2 2.9879(10) 25_455
