#------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/70/7037021.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_7037021
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     'Sm5.40 Zn4 As8'
_chemical_formula_sum            'As8 Sm5.4 Zn4'
_chemical_formula_weight         1672.73
_chemical_name_common            'samarium zinc arsenide (5.4/4/8)'
_chemical_name_systematic        'samarium 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                   4.1689(4)
_cell_length_b                   4.1689(4)
_cell_length_c                   82.103(9)
_cell_measurement_reflns_used    2576
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      32.77
_cell_measurement_theta_min      5.22
_cell_volume                     1235.8(2)
_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 0.999
_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  0.0385
_diffrn_reflns_av_unetI/netI     0.0188
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.999
_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            5971
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.018
_diffrn_reflns_theta_min         1.488
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    40.532
_exptl_absorpt_correction_T_max  0.4055
_exptl_absorpt_correction_T_min  0.1269
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Bruker SHELXTL (Sheldrick, 2013)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    6.743
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2156
_exptl_crystal_size_max          0.065
_exptl_crystal_size_mid          0.057
_exptl_crystal_size_min          0.028
_refine_diff_density_max         2.460
_refine_diff_density_min         -3.530
_refine_diff_density_rms         0.344
_refine_ls_extinction_coef       0.000178(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     33
_refine_ls_number_reflns         715
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.121
_refine_ls_R_factor_all          0.0341
_refine_ls_R_factor_gt           0.0255
_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)+(0.0164P)²+27.8812P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0495
_refine_ls_wR_factor_ref         0.0531
_reflns_Friedel_coverage         0.000
_reflns_number_gt                595
_reflns_number_total             715
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5dt03596a8.cif
_cod_data_source_block           Sm6-xZn4As8
_cod_depositor_comments
'Adding full bibliography for 7037017--7037025.cif.'
_cod_original_cell_volume        1235.8(3)
_cod_original_formula_sum        'As8 Sm5.40 Zn4'
_cod_database_code               7037021
#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   0.178
_shelx_estimated_absorpt_t_max   0.397
_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+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
Sm1 Sm 0.0000 0.0000 0.29186(2) 0.00722(11) Uani 1 6 d S T P
Sm2 Sm 0.0000 0.0000 0.41644(2) 0.00821(12) Uani 1 6 d S T P
Sm3 Sm 0.0000 0.0000 0.5000 0.0113(5) Uani 0.400(4) 12 d S T .
Sm4 Sm 0.0000 0.0000 0.0000 0.00703(14) Uani 1 12 d S T P
Zn1 Zn 0.0000 0.0000 0.11549(2) 0.0169(3) Uani 1 6 d S T P
Zn2A Zn 0.0000 0.0000 0.19437(3) 0.0286(5) Uani 0.819(4) 6 d S T P
Zn2B Zn 0.0000 0.0000 0.17988(12) 0.0286(5) Uani 0.181(4) 6 d S T P
As1 As 0.0000 0.0000 0.06272(2) 0.00677(18) Uani 1 6 d S T P
As2 As 0.0000 0.0000 0.14601(2) 0.0122(2) Uani 1 6 d S T P
As3 As 0.0000 0.0000 0.22865(2) 0.00884(19) Uani 1 6 d S T P
As4 As 0.0000 0.0000 0.35424(2) 0.00704(17) 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'
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
As4 Sm1 As4 90.31(2) 31 31_445
As4 Sm1 As4 90.31(2) 31 31_545
As4 Sm1 As4 90.31(2) 31_445 31_545
As4 Sm1 As1 179.11(3) 31 25_445
As4 Sm1 As1 90.316(16) 31_445 25_445
As4 Sm1 As1 90.317(16) 31_545 25_445
As4 Sm1 As1 90.316(16) 31 25
As4 Sm1 As1 179.11(3) 31_445 25
As4 Sm1 As1 90.317(16) 31_545 25
As1 Sm1 As1 89.05(2) 25_445 25
As4 Sm1 As1 90.317(16) 31 25_455
As4 Sm1 As1 90.317(16) 31_445 25_455
As4 Sm1 As1 179.11(3) 31_545 25_455
As1 Sm1 As1 89.05(2) 25_445 25_455
As1 Sm1 As1 89.05(2) 25 25_455
As1 Sm2 As1 90.65(2) 7_445 7
As1 Sm2 As1 90.65(2) 7_445 7_455
As1 Sm2 As1 90.65(2) 7 7_455
As1 Sm2 As3 178.45(3) 7_445 31
As1 Sm2 As3 90.447(16) 7 31
As1 Sm2 As3 90.447(16) 7_455 31
As1 Sm2 As3 90.447(16) 7_445 31_445
As1 Sm2 As3 178.45(3) 7 31_445
As1 Sm2 As3 90.447(16) 7_455 31_445
As3 Sm2 As3 88.44(2) 31 31_445
As1 Sm2 As3 90.447(16) 7_445 31_545
As1 Sm2 As3 90.447(16) 7 31_545
As1 Sm2 As3 178.45(3) 7_455 31_545
As3 Sm2 As3 88.44(2) 31 31_545
As3 Sm2 As3 88.44(2) 31_445 31_545
As1 Sm2 Zn1 134.323(10) 7_445 7
As1 Sm2 Zn1 82.65(2) 7 7
As1 Sm2 Zn1 134.322(10) 7_455 7
As3 Sm2 Zn1 44.785(10) 31 7
As3 Sm2 Zn1 95.79(2) 31_445 7
As3 Sm2 Zn1 44.786(10) 31_545 7
As1 Sm2 Zn1 82.65(2) 7_445 7_445
As1 Sm2 Zn1 134.323(10) 7 7_445
As1 Sm2 Zn1 134.322(10) 7_455 7_445
As3 Sm2 Zn1 95.79(2) 31 7_445
As3 Sm2 Zn1 44.785(10) 31_445 7_445
As3 Sm2 Zn1 44.786(10) 31_545 7_445
Zn1 Sm2 Zn1 71.07(2) 7 7_445
As1 Sm2 Zn1 134.322(10) 7_445 7_455
As1 Sm2 Zn1 134.322(10) 7 7_455
As1 Sm2 Zn1 82.65(2) 7_455 7_455
As3 Sm2 Zn1 44.786(10) 31 7_455
As3 Sm2 Zn1 44.786(10) 31_445 7_455
As3 Sm2 Zn1 95.79(2) 31_545 7_455
Zn1 Sm2 Zn1 71.07(2) 7 7_455
Zn1 Sm2 Zn1 71.07(2) 7_445 7_455
Zn2B Sm3 Zn2B 180.0(4) 31_445 7
Zn2B Sm3 Zn2B 104.3(2) 31_445 31
Zn2B Sm3 Zn2B 75.7(2) 7 31
Zn2B Sm3 Zn2B 75.7(2) 31_445 7_445
Zn2B Sm3 Zn2B 104.3(2) 7 7_445
Zn2B Sm3 Zn2B 180.0(4) 31 7_445
Zn2B Sm3 Zn2B 104.3(2) 31_445 31_545
Zn2B Sm3 Zn2B 75.7(2) 7 31_545
Zn2B Sm3 Zn2B 104.3(2) 31 31_545
Zn2B Sm3 Zn2B 75.7(2) 7_445 31_545
Zn2B Sm3 Zn2B 75.7(2) 31_445 7_455
Zn2B Sm3 Zn2B 104.3(2) 7 7_455
Zn2B Sm3 Zn2B 75.7(2) 31 7_455
Zn2B Sm3 Zn2B 104.3(2) 7_445 7_455
Zn2B Sm3 Zn2B 180.0(4) 31_545 7_455
Zn2B Sm3 As2 127.54(9) 31_445 31
Zn2B Sm3 As2 52.46(9) 7 31
Zn2B Sm3 As2 59.4(2) 31 31
Zn2B Sm3 As2 120.6(2) 7_445 31
Zn2B Sm3 As2 127.54(9) 31_545 31
Zn2B Sm3 As2 52.46(9) 7_455 31
Zn2B Sm3 As2 52.46(9) 31_445 7_445
Zn2B Sm3 As2 127.54(9) 7 7_445
Zn2B Sm3 As2 120.6(2) 31 7_445
Zn2B Sm3 As2 59.4(2) 7_445 7_445
Zn2B Sm3 As2 52.46(9) 31_545 7_445
Zn2B Sm3 As2 127.54(9) 7_455 7_445
As2 Sm3 As2 180.0 31 7_445
Zn2B Sm3 As2 59.4(2) 31_445 31_445
Zn2B Sm3 As2 120.6(2) 7 31_445
Zn2B Sm3 As2 127.54(9) 31 31_445
Zn2B Sm3 As2 52.46(9) 7_445 31_445
Zn2B Sm3 As2 127.54(9) 31_545 31_445
Zn2B Sm3 As2 52.46(9) 7_455 31_445
As2 Sm3 As2 90.14(2) 31 31_445
As2 Sm3 As2 89.86(2) 7_445 31_445
Zn2B Sm3 As2 120.6(2) 31_445 7
Zn2B Sm3 As2 59.4(2) 7 7
Zn2B Sm3 As2 52.46(9) 31 7
Zn2B Sm3 As2 127.54(9) 7_445 7
Zn2B Sm3 As2 52.46(9) 31_545 7
Zn2B Sm3 As2 127.54(9) 7_455 7
As2 Sm3 As2 89.86(2) 31 7
As2 Sm3 As2 90.14(2) 7_445 7
As2 Sm3 As2 180.00(3) 31_445 7
Zn2B Sm3 As2 127.54(9) 31_445 31_545
Zn2B Sm3 As2 52.46(9) 7 31_545
Zn2B Sm3 As2 127.54(9) 31 31_545
Zn2B Sm3 As2 52.46(9) 7_445 31_545
Zn2B Sm3 As2 59.4(2) 31_545 31_545
Zn2B Sm3 As2 120.6(2) 7_455 31_545
As2 Sm3 As2 90.14(2) 31 31_545
As2 Sm3 As2 89.86(2) 7_445 31_545
As2 Sm3 As2 90.14(2) 31_445 31_545
As2 Sm3 As2 89.86(2) 7 31_545
Zn2B Sm3 As2 52.46(9) 31_445 7_455
Zn2B Sm3 As2 127.54(9) 7 7_455
Zn2B Sm3 As2 52.46(9) 31 7_455
Zn2B Sm3 As2 127.54(9) 7_445 7_455
Zn2B Sm3 As2 120.6(2) 31_545 7_455
Zn2B Sm3 As2 59.4(2) 7_455 7_455
As2 Sm3 As2 89.86(2) 31 7_455
As2 Sm3 As2 90.14(2) 7_445 7_455
As2 Sm3 As2 89.86(2) 31_445 7_455
As2 Sm3 As2 90.14(2) 7 7_455
As2 Sm3 As2 180.00(3) 31_545 7_455
As4 Sm4 As4 180.00(3) 25_445 13_554
As4 Sm4 As4 89.68(2) 25_445 25
As4 Sm4 As4 90.32(2) 13_554 25
As4 Sm4 As4 90.32(2) 25_445 13_444
As4 Sm4 As4 89.68(2) 13_554 13_444
As4 Sm4 As4 180.00(3) 25 13_444
As4 Sm4 As4 90.32(2) 25_445 13_544
As4 Sm4 As4 89.68(2) 13_554 13_544
As4 Sm4 As4 90.32(2) 25 13_544
As4 Sm4 As4 89.68(2) 13_444 13_544
As4 Sm4 As4 89.68(2) 25_445 25_455
As4 Sm4 As4 90.32(2) 13_554 25_455
As4 Sm4 As4 89.68(2) 25 25_455
As4 Sm4 As4 90.32(2) 13_444 25_455
As4 Sm4 As4 180.00(3) 13_544 25_455
As2 Zn1 As3 110.22(3) . 25_445
As2 Zn1 As3 110.22(3) . 25
As3 Zn1 As3 108.71(3) 25_445 25
As2 Zn1 As3 110.22(3) . 25_455
As3 Zn1 As3 108.71(3) 25_445 25_455
As3 Zn1 As3 108.71(3) 25 25_455
As2 Zn1 Zn2A 51.31(4) . 25
As3 Zn1 Zn2A 125.61(2) 25_445 25
As3 Zn1 Zn2A 58.91(4) 25 25
As3 Zn1 Zn2A 125.61(2) 25_455 25
As2 Zn1 Zn2A 51.31(4) . 25_445
As3 Zn1 Zn2A 58.91(4) 25_445 25_445
As3 Zn1 Zn2A 125.61(2) 25 25_445
As3 Zn1 Zn2A 125.61(2) 25_455 25_445
Zn2A Zn1 Zn2A 85.05(5) 25 25_445
As2 Zn1 Zn2A 51.31(4) . 25_455
As3 Zn1 Zn2A 125.61(2) 25_445 25_455
As3 Zn1 Zn2A 125.61(2) 25 25_455
As3 Zn1 Zn2A 58.91(4) 25_455 25_455
Zn2A Zn1 Zn2A 85.05(5) 25 25_455
Zn2A Zn1 Zn2A 85.05(5) 25_445 25_455
As2 Zn1 Sm2 137.852(15) . 13_444
As3 Zn1 Sm2 55.17(2) 25_445 13_444
As3 Zn1 Sm2 111.93(5) 25 13_444
As3 Zn1 Sm2 55.17(2) 25_455 13_444
Zn2A Zn1 Sm2 170.84(5) 25 13_444
Zn2A Zn1 Sm2 101.63(3) 25_445 13_444
Zn2A Zn1 Sm2 101.63(3) 25_455 13_444
As2 Zn1 Sm2 137.852(15) . 13_554
As3 Zn1 Sm2 111.93(5) 25_445 13_554
As3 Zn1 Sm2 55.17(2) 25 13_554
As3 Zn1 Sm2 55.17(2) 25_455 13_554
Zn2A Zn1 Sm2 101.63(3) 25 13_554
Zn2A Zn1 Sm2 170.84(5) 25_445 13_554
Zn2A Zn1 Sm2 101.63(3) 25_455 13_554
Sm2 Zn1 Sm2 71.06(2) 13_444 13_554
As2 Zn1 Sm2 137.852(15) . 13_544
As3 Zn1 Sm2 55.17(2) 25_445 13_544
As3 Zn1 Sm2 55.17(2) 25 13_544
As3 Zn1 Sm2 111.93(5) 25_455 13_544
Zn2A Zn1 Sm2 101.63(3) 25 13_544
Zn2A Zn1 Sm2 101.63(3) 25_445 13_544
Zn2A Zn1 Sm2 170.84(5) 25_455 13_544
Sm2 Zn1 Sm2 71.06(2) 13_444 13_544
Sm2 Zn1 Sm2 71.06(2) 13_554 13_544
Zn2B Zn2A As2 76.49(5) . 25_445
Zn2B Zn2A As2 76.49(5) . 25
As2 Zn2A As2 114.72(4) 25_445 25
Zn2B Zn2A As2 76.49(5) . 25_455
As2 Zn2A As2 114.72(4) 25_445 25_455
As2 Zn2A As2 114.72(4) 25 25_455
Zn2B Zn2A As3 180.0 . .
As2 Zn2A As3 103.51(5) 25_445 .
As2 Zn2A As3 103.51(5) 25 .
As2 Zn2A As3 103.51(5) 25_455 .
Zn2B Zn2A Zn1 128.70(4) . 25
As2 Zn2A Zn1 121.70(4) 25_445 25
As2 Zn2A Zn1 52.21(3) 25 25
As2 Zn2A Zn1 121.70(4) 25_455 25
As3 Zn2A Zn1 51.30(4) . 25
Zn2B Zn2A Zn1 128.70(4) . 25_445
As2 Zn2A Zn1 52.21(3) 25_445 25_445
As2 Zn2A Zn1 121.70(4) 25 25_445
As2 Zn2A Zn1 121.70(4) 25_455 25_445
As3 Zn2A Zn1 51.30(4) . 25_445
Zn1 Zn2A Zn1 85.05(5) 25 25_445
Zn2B Zn2A Zn1 128.70(4) . 25_455
As2 Zn2A Zn1 121.70(4) 25_445 25_455
As2 Zn2A Zn1 121.70(4) 25 25_455
As2 Zn2A Zn1 52.20(3) 25_455 25_455
As3 Zn2A Zn1 51.30(4) . 25_455
Zn1 Zn2A Zn1 85.05(5) 25 25_455
Zn1 Zn2A Zn1 85.05(5) 25_445 25_455
Zn2B Zn2A Sm3 46.62(3) . 13_444
As2 Zn2A Sm3 59.08(3) 25_445 13_444
As2 Zn2A Sm3 123.11(8) 25 13_444
As2 Zn2A Sm3 59.08(3) 25_455 13_444
As3 Zn2A Sm3 133.38(3) . 13_444
Zn1 Zn2A Sm3 175.32(6) 25 13_444
Zn1 Zn2A Sm3 98.382(16) 25_445 13_444
Zn1 Zn2A Sm3 98.382(16) 25_455 13_444
Zn2B Zn2A Sm3 46.62(3) . 13_554
As2 Zn2A Sm3 123.11(8) 25_445 13_554
As2 Zn2A Sm3 59.08(3) 25 13_554
As2 Zn2A Sm3 59.08(3) 25_455 13_554
As3 Zn2A Sm3 133.38(3) . 13_554
Zn1 Zn2A Sm3 98.382(16) 25 13_554
Zn1 Zn2A Sm3 175.32(6) 25_445 13_554
Zn1 Zn2A Sm3 98.382(16) 25_455 13_554
Sm3 Zn2A Sm3 78.02(4) 13_444 13_554
Zn2B Zn2A Sm3 46.62(3) . 13_544
As2 Zn2A Sm3 59.08(3) 25_445 13_544
As2 Zn2A Sm3 59.08(3) 25 13_544
As2 Zn2A Sm3 123.11(8) 25_455 13_544
As3 Zn2A Sm3 133.38(3) . 13_544
Zn1 Zn2A Sm3 98.382(16) 25 13_544
Zn1 Zn2A Sm3 98.382(16) 25_445 13_544
Zn1 Zn2A Sm3 175.32(6) 25_455 13_544
Sm3 Zn2A Sm3 78.02(4) 13_444 13_544
Sm3 Zn2A Sm3 78.02(4) 13_554 13_544
Zn2A Zn2B As2 75.7(2) . 25
Zn2A Zn2B As2 75.7(2) . 25_445
As2 Zn2B As2 114.15(18) 25 25_445
Zn2A Zn2B As2 75.7(2) . 25_455
As2 Zn2B As2 114.15(18) 25 25_455
As2 Zn2B As2 114.15(18) 25_445 25_455
Zn2A Zn2B Sm3 114.3(2) . 13_444
As2 Zn2B Sm3 170.0(4) 25 13_444
As2 Zn2B Sm3 70.08(4) 25_445 13_444
As2 Zn2B Sm3 70.08(4) 25_455 13_444
Zn2A Zn2B Sm3 114.3(2) . 13_554
As2 Zn2B Sm3 70.08(4) 25 13_554
As2 Zn2B Sm3 170.0(4) 25_445 13_554
As2 Zn2B Sm3 70.08(4) 25_455 13_554
Sm3 Zn2B Sm3 104.3(2) 13_444 13_554
Zn2A Zn2B Sm3 114.3(2) . 13_544
As2 Zn2B Sm3 70.08(4) 25 13_544
As2 Zn2B Sm3 70.08(4) 25_445 13_544
As2 Zn2B Sm3 170.0(4) 25_455 13_544
Sm3 Zn2B Sm3 104.3(2) 13_444 13_544
Sm3 Zn2B Sm3 104.3(2) 13_554 13_544
Zn2A Zn2B As2 180.0 . .
As2 Zn2B As2 104.3(2) 25 .
As2 Zn2B As2 104.3(2) 25_445 .
As2 Zn2B As2 104.3(2) 25_455 .
Sm3 Zn2B As2 65.7(2) 13_444 .
Sm3 Zn2B As2 65.7(2) 13_554 .
Sm3 Zn2B As2 65.7(2) 13_544 .
Sm2 As1 Sm2 90.66(2) 13_554 13_444
Sm2 As1 Sm2 90.66(2) 13_554 13_544
Sm2 As1 Sm2 90.66(2) 13_444 13_544
Sm2 As1 Sm1 178.86(3) 13_554 25_445
Sm2 As1 Sm1 90.145(9) 13_444 25_445
Sm2 As1 Sm1 90.145(9) 13_544 25_445
Sm2 As1 Sm1 90.145(9) 13_554 25
Sm2 As1 Sm1 178.86(3) 13_444 25
Sm2 As1 Sm1 90.145(9) 13_544 25
Sm1 As1 Sm1 89.04(2) 25_445 25
Sm2 As1 Sm1 90.145(9) 13_554 25_455
Sm2 As1 Sm1 90.145(9) 13_444 25_455
Sm2 As1 Sm1 178.86(3) 13_544 25_455
Sm1 As1 Sm1 89.04(2) 25_445 25_455
Sm1 As1 Sm1 89.04(2) 25 25_455
Zn2A As2 Zn2A 114.72(4) 25_445 25
Zn2A As2 Zn2A 114.72(4) 25_445 25_455
Zn2A As2 Zn2A 114.72(4) 25 25_455
Zn2A As2 Zn2B 121.92(3) 25_445 25
Zn2A As2 Zn2B 27.8(2) 25 25
Zn2A As2 Zn2B 121.92(3) 25_455 25
Zn2A As2 Zn2B 27.8(2) 25_445 25_445
Zn2A As2 Zn2B 121.92(3) 25 25_445
Zn2A As2 Zn2B 121.92(3) 25_455 25_445
Zn2B As2 Zn2B 114.15(17) 25 25_445
Zn2A As2 Zn2B 121.92(3) 25_445 25_455
Zn2A As2 Zn2B 121.92(3) 25 25_455
Zn2A As2 Zn2B 27.8(2) 25_455 25_455
Zn2B As2 Zn2B 114.15(17) 25 25_455
Zn2B As2 Zn2B 114.15(17) 25_445 25_455
Zn2A As2 Zn1 76.49(5) 25_445 .
Zn2A As2 Zn1 76.49(5) 25 .
Zn2A As2 Zn1 76.49(5) 25_455 .
Zn2B As2 Zn1 104.3(2) 25 .
Zn2B As2 Zn1 104.3(2) 25_445 .
Zn2B As2 Zn1 104.3(2) 25_455 .
Zn2A As2 Zn2B 103.51(5) 25_445 .
Zn2A As2 Zn2B 103.51(5) 25 .
Zn2A As2 Zn2B 103.51(5) 25_455 .
Zn2B As2 Zn2B 75.7(2) 25 .
Zn2B As2 Zn2B 75.7(2) 25_445 .
Zn2B As2 Zn2B 75.7(2) 25_455 .
Zn1 As2 Zn2B 180.0 . .
Zn2A As2 Sm3 158.35(6) 25_445 13_554
Zn2A As2 Sm3 74.76(3) 25 13_554
Zn2A As2 Sm3 74.76(3) 25_455 13_554
Zn2B As2 Sm3 57.46(12) 25 13_554
Zn2B As2 Sm3 130.6(2) 25_445 13_554
Zn2B As2 Sm3 57.46(12) 25_455 13_554
Zn1 As2 Sm3 125.164(17) . 13_554
Zn2B As2 Sm3 54.836(17) . 13_554
Zn2A As2 Sm3 74.76(3) 25_445 13_444
Zn2A As2 Sm3 158.35(6) 25 13_444
Zn2A As2 Sm3 74.76(3) 25_455 13_444
Zn2B As2 Sm3 130.6(2) 25 13_444
Zn2B As2 Sm3 57.46(12) 25_445 13_444
Zn2B As2 Sm3 57.46(12) 25_455 13_444
Zn1 As2 Sm3 125.164(17) . 13_444
Zn2B As2 Sm3 54.836(17) . 13_444
Sm3 As2 Sm3 90.14(2) 13_554 13_444
Zn2A As2 Sm3 74.76(3) 25_445 13_544
Zn2A As2 Sm3 74.76(3) 25 13_544
Zn2A As2 Sm3 158.35(6) 25_455 13_544
Zn2B As2 Sm3 57.46(12) 25 13_544
Zn2B As2 Sm3 57.46(12) 25_445 13_544
Zn2B As2 Sm3 130.6(2) 25_455 13_544
Zn1 As2 Sm3 125.163(17) . 13_544
Zn2B As2 Sm3 54.837(17) . 13_544
Sm3 As2 Sm3 90.14(2) 13_554 13_544
Sm3 As2 Sm3 90.14(2) 13_444 13_544
Zn1 As3 Zn1 108.71(3) 25_445 25
Zn1 As3 Zn1 108.71(4) 25_445 25_455
Zn1 As3 Zn1 108.71(3) 25 25_455
Zn1 As3 Zn2A 69.78(3) 25_445 .
Zn1 As3 Zn2A 69.78(3) 25 .
Zn1 As3 Zn2A 69.78(3) 25_455 .
Zn1 As3 Sm2 163.86(5) 25_445 31
Zn1 As3 Sm2 80.04(2) 25 31
Zn1 As3 Sm2 80.04(2) 25_455 31
Zn2A As3 Sm2 126.359(17) . 31
Zn1 As3 Sm2 80.04(2) 25_445 31_445
Zn1 As3 Sm2 163.86(5) 25 31_445
Zn1 As3 Sm2 80.04(2) 25_455 31_445
Zn2A As3 Sm2 126.358(17) . 31_445
Sm2 As3 Sm2 88.44(2) 31 31_445
Zn1 As3 Sm2 80.04(2) 25_445 31_545
Zn1 As3 Sm2 80.04(2) 25 31_545
Zn1 As3 Sm2 163.86(5) 25_455 31_545
Zn2A As3 Sm2 126.358(17) . 31_545
Sm2 As3 Sm2 88.44(2) 31 31_545
Sm2 As3 Sm2 88.44(2) 31_445 31_545
Sm1 As4 Sm1 90.31(2) 31 31_445
Sm1 As4 Sm1 90.31(2) 31 31_545
Sm1 As4 Sm1 90.31(2) 31_445 31_545
Sm1 As4 Sm4 179.55(3) 31 7_445
Sm1 As4 Sm4 90.005(8) 31_445 7_445
Sm1 As4 Sm4 90.006(8) 31_545 7_445
Sm1 As4 Sm4 90.005(8) 31 7
Sm1 As4 Sm4 179.55(3) 31_445 7
Sm1 As4 Sm4 90.006(8) 31_545 7
Sm4 As4 Sm4 89.68(2) 7_445 7
Sm1 As4 Sm4 90.006(8) 31 7_455
Sm1 As4 Sm4 90.006(8) 31_445 7_455
Sm1 As4 Sm4 179.55(3) 31_545 7_455
Sm4 As4 Sm4 89.68(2) 7_445 7_455
Sm4 As4 Sm4 89.68(2) 7 7_455
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sm1 As4 2.9398(6) 31
Sm1 As4 2.9398(6) 31_445
Sm1 As4 2.9399(6) 31_545
Sm1 As1 2.9727(6) 25_445
Sm1 As1 2.9727(6) 25
Sm1 As1 2.9727(6) 25_455
Sm2 As1 2.9314(6) 7_445
Sm2 As1 2.9314(6) 7
Sm2 As1 2.9314(6) 7_455
Sm2 As3 2.9888(7) 31
Sm2 As3 2.9888(7) 31_445
Sm2 As3 2.9889(7) 31_545
Sm2 Zn1 3.5865(10) 7
Sm2 Zn1 3.5865(10) 7_445
Sm2 Zn1 3.5865(10) 7_455
Sm3 Zn2B 2.640(4) 31_445
Sm3 Zn2B 2.640(4) 7
Sm3 Zn2B 2.640(4) 31
Sm3 Zn2B 2.640(4) 7_445
Sm3 Zn2B 2.640(4) 31_545
Sm3 Zn2B 2.640(4) 7_455
Sm3 As2 2.9442(6) 31
Sm3 As2 2.9442(6) 7_445
Sm3 As2 2.9442(6) 31_445
Sm3 As2 2.9442(6) 7
Sm3 As2 2.9442(6) 31_545
Sm3 As2 2.9442(6) 7_455
Sm4 As4 2.9562(6) 25_445
Sm4 As4 2.9562(6) 13_554
Sm4 As4 2.9562(6) 25
Sm4 As4 2.9562(6) 13_444
Sm4 As4 2.9562(6) 13_544
Sm4 As4 2.9562(6) 25_455
Zn1 As2 2.5061(17) .
Zn1 As3 2.5650(6) 25_445
Zn1 As3 2.5650(6) 25
Zn1 As3 2.5650(6) 25_455
Zn1 Zn2A 3.0838(16) 25
Zn1 Zn2A 3.0838(16) 25_445
Zn1 Zn2A 3.0838(16) 25_455
Zn1 Sm2 3.5868(10) 13_444
Zn1 Sm2 3.5868(10) 13_554
Zn1 Sm2 3.5868(10) 13_544
Zn2A Zn2B 1.190(10) .
Zn2A As2 2.4754(6) 25_445
Zn2A As2 2.4754(6) 25
Zn2A As2 2.4754(6) 25_455
Zn2A As3 2.815(2) .
Zn2A Zn1 3.0839(16) 25
Zn2A Zn1 3.0839(16) 25_445
Zn2A Zn1 3.0839(16) 25_455
Zn2A Sm3 3.3116(15) 13_444
Zn2A Sm3 3.3116(15) 13_554
Zn2A Sm3 3.3116(15) 13_544
Zn2B As2 2.483(2) 25
Zn2B As2 2.483(2) 25_445
Zn2B As2 2.483(2) 25_455
Zn2B Sm3 2.640(4) 13_444
Zn2B Sm3 2.640(4) 13_554
Zn2B Sm3 2.640(4) 13_544
Zn2B As2 2.780(10) .
As1 Sm2 2.9311(6) 13_554
As1 Sm2 2.9311(6) 13_444
As1 Sm2 2.9311(6) 13_544
As1 Sm1 2.9728(6) 25_445
As1 Sm1 2.9728(6) 25
As1 Sm1 2.9728(6) 25_455
As2 Zn2A 2.4754(6) 25_445
As2 Zn2A 2.4754(6) 25
As2 Zn2A 2.4754(6) 25_455
As2 Zn2B 2.483(2) 25
As2 Zn2B 2.483(2) 25_445
As2 Zn2B 2.483(2) 25_455
As2 Sm3 2.9442(6) 13_554
As2 Sm3 2.9442(6) 13_444
As2 Sm3 2.9442(6) 13_544
As3 Zn1 2.5650(6) 25_445
As3 Zn1 2.5650(6) 25
As3 Zn1 2.5650(6) 25_455
As3 Sm2 2.9887(7) 31
As3 Sm2 2.9887(7) 31_445
As3 Sm2 2.9888(7) 31_545
As4 Sm1 2.9399(6) 31
As4 Sm1 2.9399(6) 31_445
As4 Sm1 2.9399(6) 31_545
As4 Sm4 2.9562(6) 7_445
As4 Sm4 2.9562(6) 7
As4 Sm4 2.9562(6) 7_455
