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#$Date: 2015-12-09 15:33:01 +0200 (Wed, 09 Dec 2015) $
#$Revision: 171117 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/70/7037023.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_7037023
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     'Gd5.27 Mn0.62 Zn3.38 As8'
_chemical_formula_sum            'As8 Gd5.27 Mn0.62 Zn3.38'
_chemical_formula_weight         1682.59
_chemical_name_common
'gadolinium manganese zinc arsenide (5.3/0.6/3.4/8)'
_chemical_name_systematic
'gadolinium 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                   4.1398(12)
_cell_length_b                   4.1398(12)
_cell_length_c                   81.17(2)
_cell_measurement_reflns_used    1323
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      32.87
_cell_measurement_theta_min      5.28
_cell_volume                     1204.7(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 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0512
_diffrn_reflns_av_unetI/netI     0.0253
_diffrn_reflns_laue_measured_fraction_full 0.994
_diffrn_reflns_laue_measured_fraction_max 0.994
_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       123
_diffrn_reflns_limit_l_min       -123
_diffrn_reflns_number            5634
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.153
_diffrn_reflns_theta_min         2.258
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    43.152
_exptl_absorpt_correction_T_max  0.4991
_exptl_absorpt_correction_T_min  0.2607
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Bruker SHELXTL (Sheldrick, 2013)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    6.957
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2154
_exptl_crystal_size_max          0.047
_exptl_crystal_size_mid          0.036
_exptl_crystal_size_min          0.021
_refine_diff_density_max         3.994
_refine_diff_density_min         -5.180
_refine_diff_density_rms         0.426
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     32
_refine_ls_number_reflns         705
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0459
_refine_ls_R_factor_gt           0.0332
_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)+(0.0432P)²+7.2599P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0823
_refine_ls_wR_factor_ref         0.0878
_reflns_Friedel_coverage         0.000
_reflns_number_gt                568
_reflns_number_total             705
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5dt03596a2.cif
_cod_data_source_block           Gd6-x(Mn,Zn)4As8
_cod_depositor_comments
'Adding full bibliography for 7037017--7037025.cif.'
_cod_original_cell_volume        1204.8(8)
_cod_database_code               7037023
_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   0.236
_shelx_estimated_absorpt_t_max   0.464
_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
Gd1 Gd 0.0000 0.0000 0.29192(2) 0.01118(16) Uani 1 6 d S T P
Gd2 Gd 0.0000 0.0000 0.41624(2) 0.01335(17) Uani 1 6 d S T P
Gd3 Gd 0.0000 0.0000 0.5000 0.0292(13) Uani 0.271(5) 12 d S T .
Gd4 Gd 0.0000 0.0000 0.0000 0.01093(19) Uani 1 12 d S T P
Zn1 Zn 0.0000 0.0000 0.11600(2) 0.0252(4) Uani 1 6 d S T P
Zn2 Zn 0.0000 0.0000 0.19511(4) 0.0276(6) Uani 0.692(5) 6 d S T P
Mn2 Mn 0.0000 0.0000 0.18112(11) 0.0276(6) Uani 0.308(5) 6 d S T P
As1 As 0.0000 0.0000 0.06269(2) 0.0108(3) Uani 1 6 d S T P
As2 As 0.0000 0.0000 0.14706(2) 0.0189(3) Uani 1 6 d S T P
As3 As 0.0000 0.0000 0.22855(2) 0.0128(3) Uani 1 6 d S T P
As4 As 0.0000 0.0000 0.35423(2) 0.0107(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
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'
Gd Gd -0.1653 3.9035 '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 Gd1 As4 90.57(3) 31 31_445
As4 Gd1 As4 90.57(3) 31 31_545
As4 Gd1 As4 90.57(3) 31_445 31_545
As4 Gd1 As1 179.00(3) 31 25_445
As4 Gd1 As1 90.13(2) 31_445 25_445
As4 Gd1 As1 90.13(2) 31_545 25_445
As4 Gd1 As1 90.13(2) 31 25
As4 Gd1 As1 179.00(3) 31_445 25
As4 Gd1 As1 90.13(2) 31_545 25
As1 Gd1 As1 89.15(3) 25_445 25
As4 Gd1 As1 90.13(2) 31 25_455
As4 Gd1 As1 90.13(2) 31_445 25_455
As4 Gd1 As1 179.00(3) 31_545 25_455
As1 Gd1 As1 89.15(3) 25_445 25_455
As1 Gd1 As1 89.15(3) 25 25_455
As1 Gd2 As1 91.13(3) 7_445 7
As1 Gd2 As1 91.13(3) 7_445 7_455
As1 Gd2 As1 91.13(3) 7 7_455
As1 Gd2 As3 177.84(3) 7_445 31
As1 Gd2 As3 90.37(3) 7 31
As1 Gd2 As3 90.37(2) 7_455 31
As1 Gd2 As3 90.37(2) 7_445 31_445
As1 Gd2 As3 177.84(3) 7 31_445
As1 Gd2 As3 90.37(2) 7_455 31_445
As3 Gd2 As3 88.08(3) 31 31_445
As1 Gd2 As3 90.37(2) 7_445 31_545
As1 Gd2 As3 90.37(2) 7 31_545
As1 Gd2 As3 177.84(3) 7_455 31_545
As3 Gd2 As3 88.08(3) 31 31_545
As3 Gd2 As3 88.08(4) 31_445 31_545
As1 Gd2 Zn1 134.168(15) 7_445 7
As1 Gd2 Zn1 82.80(4) 7 7
As1 Gd2 Zn1 134.167(16) 7_455 7
As3 Gd2 Zn1 44.572(15) 31 7
As3 Gd2 Zn1 95.05(4) 31_445 7
As3 Gd2 Zn1 44.573(15) 31_545 7
As1 Gd2 Zn1 82.80(4) 7_445 7_445
As1 Gd2 Zn1 134.168(15) 7 7_445
As1 Gd2 Zn1 134.167(15) 7_455 7_445
As3 Gd2 Zn1 95.05(4) 31 7_445
As3 Gd2 Zn1 44.572(15) 31_445 7_445
As3 Gd2 Zn1 44.573(15) 31_545 7_445
Zn1 Gd2 Zn1 70.29(4) 7 7_445
As1 Gd2 Zn1 134.167(15) 7_445 7_455
As1 Gd2 Zn1 134.167(15) 7 7_455
As1 Gd2 Zn1 82.80(4) 7_455 7_455
As3 Gd2 Zn1 44.573(15) 31 7_455
As3 Gd2 Zn1 44.573(15) 31_445 7_455
As3 Gd2 Zn1 95.05(4) 31_545 7_455
Zn1 Gd2 Zn1 70.29(4) 7 7_455
Zn1 Gd2 Zn1 70.29(4) 7_445 7_455
Mn2 Gd3 Mn2 180.0(3) 31_445 7
Mn2 Gd3 Mn2 102.1(2) 31_445 31
Mn2 Gd3 Mn2 77.9(2) 7 31
Mn2 Gd3 Mn2 77.9(2) 31_445 7_445
Mn2 Gd3 Mn2 102.1(2) 7 7_445
Mn2 Gd3 Mn2 180.0(3) 31 7_445
Mn2 Gd3 Mn2 102.1(2) 31_445 31_545
Mn2 Gd3 Mn2 77.9(2) 7 31_545
Mn2 Gd3 Mn2 102.1(2) 31 31_545
Mn2 Gd3 Mn2 77.9(2) 7_445 31_545
Mn2 Gd3 Mn2 77.9(2) 31_445 7_455
Mn2 Gd3 Mn2 102.1(2) 7 7_455
Mn2 Gd3 Mn2 77.9(2) 31 7_455
Mn2 Gd3 Mn2 102.1(2) 7_445 7_455
Mn2 Gd3 Mn2 180.0(3) 31_545 7_455
Mn2 Gd3 As2 128.16(7) 31_445 31
Mn2 Gd3 As2 51.84(7) 7 31
Mn2 Gd3 As2 59.79(18) 31 31
Mn2 Gd3 As2 120.21(18) 7_445 31
Mn2 Gd3 As2 128.15(7) 31_545 31
Mn2 Gd3 As2 51.85(7) 7_455 31
Mn2 Gd3 As2 51.84(7) 31_445 7_445
Mn2 Gd3 As2 128.16(7) 7 7_445
Mn2 Gd3 As2 120.21(18) 31 7_445
Mn2 Gd3 As2 59.79(18) 7_445 7_445
Mn2 Gd3 As2 51.85(7) 31_545 7_445
Mn2 Gd3 As2 128.15(7) 7_455 7_445
As2 Gd3 As2 180.0 31 7_445
Mn2 Gd3 As2 59.79(18) 31_445 31_445
Mn2 Gd3 As2 120.21(18) 7 31_445
Mn2 Gd3 As2 128.16(7) 31 31_445
Mn2 Gd3 As2 51.84(7) 7_445 31_445
Mn2 Gd3 As2 128.15(7) 31_545 31_445
Mn2 Gd3 As2 51.85(7) 7_455 31_445
As2 Gd3 As2 92.26(3) 31 31_445
As2 Gd3 As2 87.74(3) 7_445 31_445
Mn2 Gd3 As2 120.21(18) 31_445 7
Mn2 Gd3 As2 59.79(18) 7 7
Mn2 Gd3 As2 51.84(7) 31 7
Mn2 Gd3 As2 128.16(7) 7_445 7
Mn2 Gd3 As2 51.85(7) 31_545 7
Mn2 Gd3 As2 128.15(7) 7_455 7
As2 Gd3 As2 87.74(3) 31 7
As2 Gd3 As2 92.26(3) 7_445 7
As2 Gd3 As2 180.00(5) 31_445 7
Mn2 Gd3 As2 128.15(7) 31_445 31_545
Mn2 Gd3 As2 51.85(7) 7 31_545
Mn2 Gd3 As2 128.15(7) 31 31_545
Mn2 Gd3 As2 51.85(7) 7_445 31_545
Mn2 Gd3 As2 59.79(18) 31_545 31_545
Mn2 Gd3 As2 120.21(18) 7_455 31_545
As2 Gd3 As2 92.26(3) 31 31_545
As2 Gd3 As2 87.74(3) 7_445 31_545
As2 Gd3 As2 92.26(3) 31_445 31_545
As2 Gd3 As2 87.74(3) 7 31_545
Mn2 Gd3 As2 51.85(7) 31_445 7_455
Mn2 Gd3 As2 128.15(7) 7 7_455
Mn2 Gd3 As2 51.85(7) 31 7_455
Mn2 Gd3 As2 128.15(7) 7_445 7_455
Mn2 Gd3 As2 120.21(18) 31_545 7_455
Mn2 Gd3 As2 59.79(18) 7_455 7_455
As2 Gd3 As2 87.74(3) 31 7_455
As2 Gd3 As2 92.26(3) 7_445 7_455
As2 Gd3 As2 87.74(3) 31_445 7_455
As2 Gd3 As2 92.26(3) 7 7_455
As2 Gd3 As2 180.00(5) 31_545 7_455
As4 Gd4 As4 180.00(4) 25_445 13_554
As4 Gd4 As4 89.86(3) 25_445 25
As4 Gd4 As4 90.14(3) 13_554 25
As4 Gd4 As4 90.14(3) 25_445 13_444
As4 Gd4 As4 89.86(3) 13_554 13_444
As4 Gd4 As4 180.00(4) 25 13_444
As4 Gd4 As4 90.14(3) 25_445 13_544
As4 Gd4 As4 89.86(3) 13_554 13_544
As4 Gd4 As4 90.14(3) 25 13_544
As4 Gd4 As4 89.86(3) 13_444 13_544
As4 Gd4 As4 89.86(3) 25_445 25_455
As4 Gd4 As4 90.14(3) 13_554 25_455
As4 Gd4 As4 89.86(3) 25 25_455
As4 Gd4 As4 90.14(3) 13_444 25_455
As4 Gd4 As4 180.00(4) 13_544 25_455
As2 Zn1 As3 110.84(5) . 25_445
As2 Zn1 As3 110.84(5) . 25
As3 Zn1 As3 108.06(5) 25_445 25
As2 Zn1 As3 110.84(5) . 25_455
As3 Zn1 As3 108.06(5) 25_445 25_455
As3 Zn1 As3 108.06(5) 25 25_455
As2 Zn1 Zn2 52.95(6) . 25
As3 Zn1 Zn2 125.97(3) 25_445 25
As3 Zn1 Zn2 57.90(5) 25 25
As3 Zn1 Zn2 125.97(3) 25_455 25
As2 Zn1 Zn2 52.95(6) . 25_445
As3 Zn1 Zn2 57.90(5) 25_445 25_445
As3 Zn1 Zn2 125.97(3) 25 25_445
As3 Zn1 Zn2 125.97(3) 25_455 25_445
Zn2 Zn1 Zn2 87.45(8) 25 25_445
As2 Zn1 Zn2 52.95(6) . 25_455
As3 Zn1 Zn2 125.97(3) 25_445 25_455
As3 Zn1 Zn2 125.97(3) 25 25_455
As3 Zn1 Zn2 57.90(5) 25_455 25_455
Zn2 Zn1 Zn2 87.45(8) 25 25_455
Zn2 Zn1 Zn2 87.45(8) 25_445 25_455
As2 Zn1 Gd2 138.34(2) . 13_444
As3 Zn1 Gd2 54.80(3) 25_445 13_444
As3 Zn1 Gd2 110.81(7) 25 13_444
As3 Zn1 Gd2 54.80(3) 25_455 13_444
Zn2 Zn1 Gd2 168.71(7) 25 13_444
Zn2 Zn1 Gd2 100.66(4) 25_445 13_444
Zn2 Zn1 Gd2 100.66(4) 25_455 13_444
As2 Zn1 Gd2 138.34(2) . 13_554
As3 Zn1 Gd2 110.81(7) 25_445 13_554
As3 Zn1 Gd2 54.80(3) 25 13_554
As3 Zn1 Gd2 54.80(3) 25_455 13_554
Zn2 Zn1 Gd2 100.66(4) 25 13_554
Zn2 Zn1 Gd2 168.71(7) 25_445 13_554
Zn2 Zn1 Gd2 100.66(4) 25_455 13_554
Gd2 Zn1 Gd2 70.28(4) 13_444 13_554
As2 Zn1 Gd2 138.34(2) . 13_544
As3 Zn1 Gd2 54.80(3) 25_445 13_544
As3 Zn1 Gd2 54.80(3) 25 13_544
As3 Zn1 Gd2 110.81(7) 25_455 13_544
Zn2 Zn1 Gd2 100.66(4) 25 13_544
Zn2 Zn1 Gd2 100.66(4) 25_445 13_544
Zn2 Zn1 Gd2 168.71(7) 25_455 13_544
Gd2 Zn1 Gd2 70.28(4) 13_444 13_544
Gd2 Zn1 Gd2 70.28(4) 13_554 13_544
Mn2 Zn2 As2 73.30(7) . 25_445
Mn2 Zn2 As2 73.30(7) . 25
As2 Zn2 As2 112.09(6) 25_445 25
Mn2 Zn2 As2 73.30(7) . 25_455
As2 Zn2 As2 112.09(6) 25_445 25_455
As2 Zn2 As2 112.09(6) 25 25_455
Mn2 Zn2 As3 180.0 . .
As2 Zn2 As3 106.70(7) 25_445 .
As2 Zn2 As3 106.70(7) 25 .
As2 Zn2 As3 106.70(7) 25_455 .
Mn2 Zn2 Zn1 127.05(6) . 25
As2 Zn2 Zn1 123.74(4) 25_445 25
As2 Zn2 Zn1 53.76(5) 25 25
As2 Zn2 Zn1 123.74(4) 25_455 25
As3 Zn2 Zn1 52.95(6) . 25
Mn2 Zn2 Zn1 127.05(5) . 25_445
As2 Zn2 Zn1 53.76(5) 25_445 25_445
As2 Zn2 Zn1 123.74(4) 25 25_445
As2 Zn2 Zn1 123.74(4) 25_455 25_445
As3 Zn2 Zn1 52.95(6) . 25_445
Zn1 Zn2 Zn1 87.44(8) 25 25_445
Mn2 Zn2 Zn1 127.05(6) . 25_455
As2 Zn2 Zn1 123.74(4) 25_445 25_455
As2 Zn2 Zn1 123.74(4) 25 25_455
As2 Zn2 Zn1 53.76(5) 25_455 25_455
As3 Zn2 Zn1 52.95(6) . 25_455
Zn1 Zn2 Zn1 87.44(8) 25 25_455
Zn1 Zn2 Zn1 87.44(8) 25_445 25_455
Mn2 Zn2 Gd3 45.99(4) . 13_444
As2 Zn2 Gd3 57.03(4) 25_445 13_444
As2 Zn2 Gd3 119.29(11) 25 13_444
As2 Zn2 Gd3 57.04(4) 25_455 13_444
As3 Zn2 Gd3 134.01(4) . 13_444
Zn1 Zn2 Gd3 173.04(9) 25 13_444
Zn1 Zn2 Gd3 97.56(3) 25_445 13_444
Zn1 Zn2 Gd3 97.56(3) 25_455 13_444
Mn2 Zn2 Gd3 45.99(4) . 13_554
As2 Zn2 Gd3 119.29(11) 25_445 13_554
As2 Zn2 Gd3 57.03(4) 25 13_554
As2 Zn2 Gd3 57.04(4) 25_455 13_554
As3 Zn2 Gd3 134.01(4) . 13_554
Zn1 Zn2 Gd3 97.56(3) 25 13_554
Zn1 Zn2 Gd3 173.04(9) 25_445 13_554
Zn1 Zn2 Gd3 97.56(3) 25_455 13_554
Gd3 Zn2 Gd3 77.05(6) 13_444 13_554
Mn2 Zn2 Gd3 45.99(4) . 13_544
As2 Zn2 Gd3 57.03(4) 25_445 13_544
As2 Zn2 Gd3 57.03(4) 25 13_544
As2 Zn2 Gd3 119.29(11) 25_455 13_544
As3 Zn2 Gd3 134.01(4) . 13_544
Zn1 Zn2 Gd3 97.56(3) 25 13_544
Zn1 Zn2 Gd3 97.56(3) 25_445 13_544
Zn1 Zn2 Gd3 173.04(9) 25_455 13_544
Gd3 Zn2 Gd3 77.05(6) 13_444 13_544
Gd3 Zn2 Gd3 77.05(6) 13_554 13_544
Zn2 Mn2 As2 80.1(2) . 25
Zn2 Mn2 As2 80.1(2) . 25_445
As2 Mn2 As2 117.09(12) 25 25_445
Zn2 Mn2 As2 80.1(2) . 25_455
As2 Mn2 As2 117.09(12) 25 25_455
As2 Mn2 As2 117.09(12) 25_445 25_455
Zn2 Mn2 Gd3 116.15(17) . 13_444
As2 Mn2 Gd3 163.8(4) 25 13_444
As2 Mn2 Gd3 68.52(5) 25_445 13_444
As2 Mn2 Gd3 68.52(5) 25_455 13_444
Zn2 Mn2 Gd3 116.15(17) . 13_554
As2 Mn2 Gd3 68.52(5) 25 13_554
As2 Mn2 Gd3 163.8(4) 25_445 13_554
As2 Mn2 Gd3 68.52(5) 25_455 13_554
Gd3 Mn2 Gd3 102.0(2) 13_444 13_554
Zn2 Mn2 Gd3 116.15(17) . 13_544
As2 Mn2 Gd3 68.52(5) 25 13_544
As2 Mn2 Gd3 68.52(5) 25_445 13_544
As2 Mn2 Gd3 163.8(4) 25_455 13_544
Gd3 Mn2 Gd3 102.0(2) 13_444 13_544
Gd3 Mn2 Gd3 102.0(2) 13_554 13_544
Zn2 Mn2 As2 180.0 . .
As2 Mn2 As2 99.9(2) 25 .
As2 Mn2 As2 99.9(2) 25_445 .
As2 Mn2 As2 99.9(2) 25_455 .
Gd3 Mn2 As2 63.85(17) 13_444 .
Gd3 Mn2 As2 63.85(17) 13_554 .
Gd3 Mn2 As2 63.85(17) 13_544 .
Gd2 As1 Gd2 91.13(3) 13_554 13_444
Gd2 As1 Gd2 91.13(3) 13_554 13_544
Gd2 As1 Gd2 91.13(3) 13_444 13_544
Gd2 As1 Gd1 178.60(4) 13_554 25_445
Gd2 As1 Gd1 89.848(18) 13_444 25_445
Gd2 As1 Gd1 89.848(18) 13_544 25_445
Gd2 As1 Gd1 89.848(18) 13_554 25
Gd2 As1 Gd1 178.60(4) 13_444 25
Gd2 As1 Gd1 89.848(18) 13_544 25
Gd1 As1 Gd1 89.16(3) 25_445 25
Gd2 As1 Gd1 89.848(18) 13_554 25_455
Gd2 As1 Gd1 89.848(18) 13_444 25_455
Gd2 As1 Gd1 178.60(4) 13_544 25_455
Gd1 As1 Gd1 89.16(3) 25_445 25_455
Gd1 As1 Gd1 89.16(3) 25 25_455
Mn2 As2 Mn2 117.09(12) 25 25_445
Mn2 As2 Mn2 117.09(12) 25 25_455
Mn2 As2 Mn2 117.09(12) 25_445 25_455
Mn2 As2 Zn2 121.42(5) 25 25_445
Mn2 As2 Zn2 26.6(2) 25_445 25_445
Mn2 As2 Zn2 121.42(5) 25_455 25_445
Mn2 As2 Zn2 26.6(2) 25 25
Mn2 As2 Zn2 121.42(5) 25_445 25
Mn2 As2 Zn2 121.42(5) 25_455 25
Zn2 As2 Zn2 112.09(6) 25_445 25
Mn2 As2 Zn2 121.42(5) 25 25_455
Mn2 As2 Zn2 121.42(5) 25_445 25_455
Mn2 As2 Zn2 26.6(2) 25_455 25_455
Zn2 As2 Zn2 112.09(6) 25_445 25_455
Zn2 As2 Zn2 112.09(6) 25 25_455
Mn2 As2 Zn1 99.9(2) 25 .
Mn2 As2 Zn1 99.9(2) 25_445 .
Mn2 As2 Zn1 99.9(2) 25_455 .
Zn2 As2 Zn1 73.30(7) 25_445 .
Zn2 As2 Zn1 73.30(7) 25 .
Zn2 As2 Zn1 73.30(7) 25_455 .
Mn2 As2 Mn2 80.1(2) 25 .
Mn2 As2 Mn2 80.1(2) 25_445 .
Mn2 As2 Mn2 80.1(2) 25_455 .
Zn2 As2 Mn2 106.70(7) 25_445 .
Zn2 As2 Mn2 106.70(7) 25 .
Zn2 As2 Mn2 106.70(7) 25_455 .
Zn1 As2 Mn2 180.0 . .
Mn2 As2 Gd3 59.63(12) 25 13_554
Mn2 As2 Gd3 136.4(2) 25_445 13_554
Mn2 As2 Gd3 59.63(12) 25_455 13_554
Zn2 As2 Gd3 163.05(8) 25_445 13_554
Zn2 As2 Gd3 76.15(4) 25 13_554
Zn2 As2 Gd3 76.15(4) 25_455 13_554
Zn1 As2 Gd3 123.65(3) . 13_554
Mn2 As2 Gd3 56.35(2) . 13_554
Mn2 As2 Gd3 136.4(2) 25 13_444
Mn2 As2 Gd3 59.63(12) 25_445 13_444
Mn2 As2 Gd3 59.63(12) 25_455 13_444
Zn2 As2 Gd3 76.15(4) 25_445 13_444
Zn2 As2 Gd3 163.05(8) 25 13_444
Zn2 As2 Gd3 76.15(4) 25_455 13_444
Zn1 As2 Gd3 123.65(2) . 13_444
Mn2 As2 Gd3 56.35(2) . 13_444
Gd3 As2 Gd3 92.26(3) 13_554 13_444
Mn2 As2 Gd3 59.63(12) 25 13_544
Mn2 As2 Gd3 59.63(12) 25_445 13_544
Mn2 As2 Gd3 136.4(2) 25_455 13_544
Zn2 As2 Gd3 76.15(4) 25_445 13_544
Zn2 As2 Gd3 76.15(4) 25 13_544
Zn2 As2 Gd3 163.05(8) 25_455 13_544
Zn1 As2 Gd3 123.65(2) . 13_544
Mn2 As2 Gd3 56.35(3) . 13_544
Gd3 As2 Gd3 92.26(3) 13_554 13_544
Gd3 As2 Gd3 92.26(3) 13_444 13_544
Zn1 As3 Zn1 108.07(5) 25_445 25
Zn1 As3 Zn1 108.07(5) 25_445 25_455
Zn1 As3 Zn1 108.07(5) 25 25_455
Zn1 As3 Zn2 69.16(5) 25_445 .
Zn1 As3 Zn2 69.16(5) 25 .
Zn1 As3 Zn2 69.16(5) 25_455 .
Zn1 As3 Gd2 164.23(6) 25_445 31
Zn1 As3 Gd2 80.63(3) 25 31
Zn1 As3 Gd2 80.63(3) 25_455 31
Zn2 As3 Gd2 126.61(2) . 31
Zn1 As3 Gd2 80.63(3) 25_445 31_445
Zn1 As3 Gd2 164.23(6) 25 31_445
Zn1 As3 Gd2 80.63(3) 25_455 31_445
Zn2 As3 Gd2 126.61(2) . 31_445
Gd2 As3 Gd2 88.08(3) 31 31_445
Zn1 As3 Gd2 80.63(3) 25_445 31_545
Zn1 As3 Gd2 80.63(3) 25 31_545
Zn1 As3 Gd2 164.23(6) 25_455 31_545
Zn2 As3 Gd2 126.61(2) . 31_545
Gd2 As3 Gd2 88.08(3) 31 31_545
Gd2 As3 Gd2 88.08(4) 31_445 31_545
Gd1 As4 Gd1 90.57(3) 31 31_445
Gd1 As4 Gd1 90.57(3) 31 31_545
Gd1 As4 Gd1 90.57(3) 31_445 31_545
Gd1 As4 Gd4 179.50(4) 31 7_445
Gd1 As4 Gd4 89.781(17) 31_445 7_445
Gd1 As4 Gd4 89.782(17) 31_545 7_445
Gd1 As4 Gd4 89.781(17) 31 7
Gd1 As4 Gd4 179.50(4) 31_445 7
Gd1 As4 Gd4 89.782(17) 31_545 7
Gd4 As4 Gd4 89.86(3) 7_445 7
Gd1 As4 Gd4 89.782(17) 31 7_455
Gd1 As4 Gd4 89.782(17) 31_445 7_455
Gd1 As4 Gd4 179.50(4) 31_545 7_455
Gd4 As4 Gd4 89.86(3) 7_445 7_455
Gd4 As4 Gd4 89.86(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
Gd1 As4 2.9128(10) 31
Gd1 As4 2.9128(10) 31_445
Gd1 As4 2.9129(10) 31_545
Gd1 As1 2.9491(10) 25_445
Gd1 As1 2.9491(10) 25
Gd1 As1 2.9491(10) 25_455
Gd2 As1 2.8987(10) 7_445
Gd2 As1 2.8987(10) 7
Gd2 As1 2.8988(10) 7_455
Gd2 As3 2.9777(11) 31
Gd2 As3 2.9777(10) 31_445
Gd2 As3 2.9777(10) 31_545
Gd2 Zn1 3.5957(17) 7
Gd2 Zn1 3.5957(17) 7_445
Gd2 Zn1 3.5957(17) 7_455
Gd3 Mn2 2.662(4) 31_445
Gd3 Mn2 2.662(4) 7
Gd3 Mn2 2.662(4) 31
Gd3 Mn2 2.662(4) 7_445
Gd3 Mn2 2.662(4) 31_545
Gd3 Mn2 2.662(4) 7_455
Gd3 As2 2.8712(10) 31
Gd3 As2 2.8712(10) 7_445
Gd3 As2 2.8712(10) 31_445
Gd3 As2 2.8712(10) 7
Gd3 As2 2.8712(10) 31_545
Gd3 As2 2.8712(10) 7_455
Gd4 As4 2.9308(9) 25_445
Gd4 As4 2.9308(9) 13_554
Gd4 As4 2.9308(9) 25
Gd4 As4 2.9308(9) 13_444
Gd4 As4 2.9309(9) 13_544
Gd4 As4 2.9309(9) 25_455
Zn1 As2 2.522(2) .
Zn1 As3 2.5575(11) 25_445
Zn1 As3 2.5575(11) 25
Zn1 As3 2.5575(11) 25_455
Zn1 Zn2 2.995(2) 25
Zn1 Zn2 2.995(2) 25_445
Zn1 Zn2 2.995(2) 25_455
Zn1 Gd2 3.5960(17) 13_444
Zn1 Gd2 3.5960(17) 13_554
Zn1 Gd2 3.5960(17) 13_544
Zn2 Mn2 1.136(9) .
Zn2 As2 2.4954(11) 25_445
Zn2 As2 2.4954(11) 25
Zn2 As2 2.4954(11) 25_455
Zn2 As3 2.715(3) .
Zn2 Zn1 2.995(2) 25
Zn2 Zn1 2.995(2) 25_445
Zn2 Zn1 2.995(2) 25_455
Zn2 Gd3 3.323(2) 13_444
Zn2 Gd3 3.323(2) 13_554
Zn2 Gd3 3.323(2) 13_544
Mn2 As2 2.4264(18) 25
Mn2 As2 2.4264(18) 25_445
Mn2 As2 2.4265(18) 25_455
Mn2 Gd3 2.663(4) 13_444
Mn2 Gd3 2.663(4) 13_554
Mn2 Gd3 2.663(4) 13_544
Mn2 As2 2.764(9) .
As1 Gd2 2.8988(10) 13_554
As1 Gd2 2.8988(10) 13_444
As1 Gd2 2.8988(10) 13_544
As1 Gd1 2.9491(10) 25_445
As1 Gd1 2.9491(10) 25
As1 Gd1 2.9491(10) 25_455
As2 Mn2 2.4265(18) 25
As2 Mn2 2.4265(18) 25_445
As2 Mn2 2.4265(18) 25_455
As2 Zn2 2.4954(11) 25_445
As2 Zn2 2.4954(11) 25
As2 Zn2 2.4954(11) 25_455
As2 Gd3 2.8712(10) 13_554
As2 Gd3 2.8712(10) 13_444
As2 Gd3 2.8712(10) 13_544
As3 Zn1 2.5575(11) 25_445
As3 Zn1 2.5575(11) 25
As3 Zn1 2.5575(11) 25_455
As3 Gd2 2.9777(10) 31
As3 Gd2 2.9777(10) 31_445
As3 Gd2 2.9777(10) 31_545
As4 Gd1 2.9128(10) 31
As4 Gd1 2.9128(10) 31_445
As4 Gd1 2.9128(10) 31_545
As4 Gd4 2.9308(9) 7_445
As4 Gd4 2.9308(9) 7
As4 Gd4 2.9308(9) 7_455
