#------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/70/7037019.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_7037019
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     'Sm4.40 Zn4 As7'
_chemical_formula_sum            'As7 Sm4.4 Zn4'
_chemical_formula_weight         1447.46
_chemical_name_common            'samarium zinc arsenide (4.4/4/7)'
_chemical_name_systematic        'samarium zinc arsenide (4.4/4/7)'
_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                   4.1703(6)
_cell_length_b                   4.1703(6)
_cell_length_c                   23.981(3)
_cell_measurement_reflns_used    2690
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      32.77
_cell_measurement_theta_min      5.10
_cell_volume                     361.19(9)
_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 0.986
_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  0.0418
_diffrn_reflns_av_unetI/netI     0.0208
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.986
_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       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            5171
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.220
_diffrn_reflns_theta_min         1.698
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    39.962
_exptl_absorpt_correction_T_max  0.4526
_exptl_absorpt_correction_T_min  0.2066
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Bruker SHELXTL (Sheldrick, 2013)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    6.654
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.063
_exptl_crystal_size_mid          0.055
_exptl_crystal_size_min          0.022
_refine_diff_density_max         4.072
_refine_diff_density_min         -3.341
_refine_diff_density_rms         0.361
_refine_ls_extinction_coef       0.0012(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     30
_refine_ls_number_reflns         631
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0359
_refine_ls_R_factor_gt           0.0281
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0261P)²+3.5809P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0634
_refine_ls_wR_factor_ref         0.0668
_reflns_Friedel_coverage         0.000
_reflns_number_gt                544
_reflns_number_total             631
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5dt03596a7.cif
_cod_data_source_block           Sm5-xZn4As7
_cod_depositor_comments
'Adding full bibliography for 7037017--7037025.cif.'
_cod_original_cell_volume        361.19(12)
_cod_original_formula_sum        'As7 Sm4.40 Zn4'
_cod_database_code               7037019
#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   0.187
_shelx_estimated_absorpt_t_max   0.473
_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
Sm1 Sm 0.3333 0.6667 0.07107(2) 0.00849(14) Uani 1 6 d S T P
Sm2 Sm 0.0000 0.0000 0.21375(2) 0.00943(14) Uani 1 6 d S T P
Sm3 Sm 0.0000 0.0000 0.5000 0.0127(6) Uani 0.385(4) 12 d S T .
Zn1A Zn 0.3333 0.6667 0.40566(10) 0.0313(5) Uani 0.804(4) 6 d S T P
Zn1B Zn 0.3333 0.6667 0.4551(4) 0.0313(5) Uani 0.196(4) 6 d S T P
Zn2 Zn 0.3333 0.6667 0.67521(6) 0.0183(3) Uani 1 6 d S T P
As1 As 0.3333 0.6667 0.28737(4) 0.0101(2) Uani 1 6 d S T P
As2 As 0.3333 0.6667 0.57084(5) 0.0135(2) Uani 1 6 d S T P
As3 As 0.3333 0.6667 0.85646(4) 0.0083(2) Uani 1 6 d S T P
As4 As 0.0000 0.0000 0.0000 0.0082(3) Uani 1 12 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 89.957(14) . 1_565
As4 Sm1 As4 89.957(13) . 1_665
As4 Sm1 As4 89.957(13) 1_565 1_665
As4 Sm1 As3 90.416(13) . 7_666
As4 Sm1 As3 179.47(2) 1_565 7_666
As4 Sm1 As3 90.416(13) 1_665 7_666
As4 Sm1 As3 179.47(2) . 7_676
As4 Sm1 As3 90.415(13) 1_565 7_676
As4 Sm1 As3 90.416(13) 1_665 7_676
As3 Sm1 As3 89.21(3) 7_666 7_676
As4 Sm1 As3 90.416(13) . 7_566
As4 Sm1 As3 90.415(13) 1_565 7_566
As4 Sm1 As3 179.47(2) 1_665 7_566
As3 Sm1 As3 89.21(3) 7_666 7_566
As3 Sm1 As3 89.21(3) 7_676 7_566
As3 Sm2 As3 90.42(3) 7_556 7_666
As3 Sm2 As3 90.42(3) 7_556 7_566
As3 Sm2 As3 90.42(3) 7_666 7_566
As3 Sm2 As1 90.484(18) 7_556 1_445
As3 Sm2 As1 178.71(3) 7_666 1_445
As3 Sm2 As1 90.484(18) 7_566 1_445
As3 Sm2 As1 90.484(17) 7_556 1_545
As3 Sm2 As1 90.484(18) 7_666 1_545
As3 Sm2 As1 178.71(3) 7_566 1_545
As1 Sm2 As1 88.60(3) 1_445 1_545
As3 Sm2 As1 178.71(3) 7_556 .
As3 Sm2 As1 90.485(18) 7_666 .
As3 Sm2 As1 90.485(18) 7_566 .
As1 Sm2 As1 88.60(3) 1_445 .
As1 Sm2 As1 88.60(3) 1_545 .
As3 Sm2 Zn2 134.419(11) 7_556 7_666
As3 Sm2 Zn2 82.85(2) 7_666 7_666
As3 Sm2 Zn2 134.418(11) 7_566 7_666
As1 Sm2 Zn2 95.87(3) 1_445 7_666
As1 Sm2 Zn2 44.843(11) 1_545 7_666
As1 Sm2 Zn2 44.842(11) . 7_666
As3 Sm2 Zn2 82.85(2) 7_556 7_556
As3 Sm2 Zn2 134.419(11) 7_666 7_556
As3 Sm2 Zn2 134.418(11) 7_566 7_556
As1 Sm2 Zn2 44.842(11) 1_445 7_556
As1 Sm2 Zn2 44.843(11) 1_545 7_556
As1 Sm2 Zn2 95.87(3) . 7_556
Zn2 Sm2 Zn2 71.02(3) 7_666 7_556
As3 Sm2 Zn2 134.418(11) 7_556 7_566
As3 Sm2 Zn2 134.418(11) 7_666 7_566
As3 Sm2 Zn2 82.85(2) 7_566 7_566
As1 Sm2 Zn2 44.843(11) 1_445 7_566
As1 Sm2 Zn2 95.87(3) 1_545 7_566
As1 Sm2 Zn2 44.842(11) . 7_566
Zn2 Sm2 Zn2 71.02(3) 7_666 7_566
Zn2 Sm2 Zn2 71.02(3) 7_556 7_566
Zn1B Sm3 Zn1B 75.5(2) . 7_666
Zn1B Sm3 Zn1B 104.5(2) . 1_445
Zn1B Sm3 Zn1B 180.0 7_666 1_445
Zn1B Sm3 Zn1B 180.0 . 7_556
Zn1B Sm3 Zn1B 104.5(2) 7_666 7_556
Zn1B Sm3 Zn1B 75.5(2) 1_445 7_556
Zn1B Sm3 Zn1B 75.5(2) . 7_566
Zn1B Sm3 Zn1B 104.5(2) 7_666 7_566
Zn1B Sm3 Zn1B 75.5(2) 1_445 7_566
Zn1B Sm3 Zn1B 104.5(2) 7_556 7_566
Zn1B Sm3 Zn1B 104.5(2) . 1_545
Zn1B Sm3 Zn1B 75.5(2) 7_666 1_545
Zn1B Sm3 Zn1B 104.5(2) 1_445 1_545
Zn1B Sm3 Zn1B 75.5(2) 7_556 1_545
Zn1B Sm3 Zn1B 180.0(4) 7_566 1_545
Zn1B Sm3 As2 120.7(2) . 7_556
Zn1B Sm3 As2 127.48(9) 7_666 7_556
Zn1B Sm3 As2 52.52(10) 1_445 7_556
Zn1B Sm3 As2 59.3(2) 7_556 7_556
Zn1B Sm3 As2 127.47(10) 7_566 7_556
Zn1B Sm3 As2 52.53(10) 1_545 7_556
Zn1B Sm3 As2 52.53(9) . 7_666
Zn1B Sm3 As2 59.3(2) 7_666 7_666
Zn1B Sm3 As2 120.7(2) 1_445 7_666
Zn1B Sm3 As2 127.48(10) 7_556 7_666
Zn1B Sm3 As2 127.47(10) 7_566 7_666
Zn1B Sm3 As2 52.53(10) 1_545 7_666
As2 Sm3 As2 90.09(3) 7_556 7_666
Zn1B Sm3 As2 127.47(9) . 1_445
Zn1B Sm3 As2 120.7(2) 7_666 1_445
Zn1B Sm3 As2 59.3(2) 1_445 1_445
Zn1B Sm3 As2 52.52(10) 7_556 1_445
Zn1B Sm3 As2 52.53(10) 7_566 1_445
Zn1B Sm3 As2 127.47(10) 1_545 1_445
As2 Sm3 As2 89.91(3) 7_556 1_445
As2 Sm3 As2 180.0 7_666 1_445
Zn1B Sm3 As2 52.53(10) . 7_566
Zn1B Sm3 As2 127.47(10) 7_666 7_566
Zn1B Sm3 As2 52.53(10) 1_445 7_566
Zn1B Sm3 As2 127.47(10) 7_556 7_566
Zn1B Sm3 As2 59.3(2) 7_566 7_566
Zn1B Sm3 As2 120.7(2) 1_545 7_566
As2 Sm3 As2 90.09(3) 7_556 7_566
As2 Sm3 As2 90.09(3) 7_666 7_566
As2 Sm3 As2 89.91(3) 1_445 7_566
Zn1B Sm3 As2 127.47(10) . 1_545
Zn1B Sm3 As2 52.53(10) 7_666 1_545
Zn1B Sm3 As2 127.47(10) 1_445 1_545
Zn1B Sm3 As2 52.53(10) 7_556 1_545
Zn1B Sm3 As2 120.7(2) 7_566 1_545
Zn1B Sm3 As2 59.3(2) 1_545 1_545
As2 Sm3 As2 89.91(3) 7_556 1_545
As2 Sm3 As2 89.91(3) 7_666 1_545
As2 Sm3 As2 90.09(3) 1_445 1_545
As2 Sm3 As2 180.00(3) 7_566 1_545
Zn1B Sm3 As2 59.3(2) . .
Zn1B Sm3 As2 52.52(9) 7_666 .
Zn1B Sm3 As2 127.48(10) 1_445 .
Zn1B Sm3 As2 120.7(2) 7_556 .
Zn1B Sm3 As2 52.53(10) 7_566 .
Zn1B Sm3 As2 127.47(10) 1_545 .
As2 Sm3 As2 180.0 7_556 .
As2 Sm3 As2 89.91(3) 7_666 .
As2 Sm3 As2 90.09(3) 1_445 .
As2 Sm3 As2 89.91(3) 7_566 .
As2 Sm3 As2 90.09(3) 1_545 .
Zn1B Zn1A As2 76.82(6) . 7_666
Zn1B Zn1A As2 76.82(6) . 7_676
As2 Zn1A As2 114.96(5) 7_666 7_676
Zn1B Zn1A As2 76.82(6) . 7_566
As2 Zn1A As2 114.96(5) 7_666 7_566
As2 Zn1A As2 114.96(5) 7_676 7_566
Zn1B Zn1A As1 180.0 . .
As2 Zn1A As1 103.18(6) 7_666 .
As2 Zn1A As1 103.18(6) 7_676 .
As2 Zn1A As1 103.18(6) 7_566 .
Zn1B Zn1A Zn2 128.85(4) . 7_666
As2 Zn1A Zn2 52.03(4) 7_666 7_666
As2 Zn1A Zn2 121.48(4) 7_676 7_666
As2 Zn1A Zn2 121.48(4) 7_566 7_666
As1 Zn1A Zn2 51.15(4) . 7_666
Zn1B Zn1A Zn2 128.85(4) . 7_566
As2 Zn1A Zn2 121.48(4) 7_666 7_566
As2 Zn1A Zn2 121.48(4) 7_676 7_566
As2 Zn1A Zn2 52.03(4) 7_566 7_566
As1 Zn1A Zn2 51.15(4) . 7_566
Zn2 Zn1A Zn2 84.82(6) 7_666 7_566
Zn1B Zn1A Zn2 128.85(4) . 7_676
As2 Zn1A Zn2 121.48(4) 7_666 7_676
As2 Zn1A Zn2 52.03(4) 7_676 7_676
As2 Zn1A Zn2 121.48(4) 7_566 7_676
As1 Zn1A Zn2 51.15(4) . 7_676
Zn2 Zn1A Zn2 84.82(6) 7_666 7_676
Zn2 Zn1A Zn2 84.82(6) 7_566 7_676
Zn1B Zn1A Sm3 46.78(3) . 1_665
As2 Zn1A Sm3 59.28(4) 7_666 1_665
As2 Zn1A Sm3 59.28(4) 7_676 1_665
As2 Zn1A Sm3 123.60(9) 7_566 1_665
As1 Zn1A Sm3 133.22(3) . 1_665
Zn2 Zn1A Sm3 98.383(18) 7_666 1_665
Zn2 Zn1A Sm3 175.63(7) 7_566 1_665
Zn2 Zn1A Sm3 98.383(18) 7_676 1_665
Zn1B Zn1A Sm3 46.78(3) . 1_565
As2 Zn1A Sm3 123.60(9) 7_666 1_565
As2 Zn1A Sm3 59.28(4) 7_676 1_565
As2 Zn1A Sm3 59.28(4) 7_566 1_565
As1 Zn1A Sm3 133.22(3) . 1_565
Zn2 Zn1A Sm3 175.63(7) 7_666 1_565
Zn2 Zn1A Sm3 98.382(18) 7_566 1_565
Zn2 Zn1A Sm3 98.382(18) 7_676 1_565
Sm3 Zn1A Sm3 78.27(5) 1_665 1_565
Zn1B Zn1A Sm3 46.78(3) . .
As2 Zn1A Sm3 59.28(4) 7_666 .
As2 Zn1A Sm3 123.60(9) 7_676 .
As2 Zn1A Sm3 59.28(4) 7_566 .
As1 Zn1A Sm3 133.22(3) . .
Zn2 Zn1A Sm3 98.383(18) 7_666 .
Zn2 Zn1A Sm3 98.383(18) 7_566 .
Zn2 Zn1A Sm3 175.63(7) 7_676 .
Sm3 Zn1A Sm3 78.27(5) 1_665 .
Sm3 Zn1A Sm3 78.27(5) 1_565 .
Zn1A Zn1B As2 75.5(2) . 7_666
Zn1A Zn1B As2 75.5(2) . 7_566
As2 Zn1B As2 113.98(19) 7_666 7_566
Zn1A Zn1B As2 75.5(2) . 7_676
As2 Zn1B As2 113.98(19) 7_666 7_676
As2 Zn1B As2 113.98(19) 7_566 7_676
Zn1A Zn1B Sm3 114.1(2) . 1_565
As2 Zn1B Sm3 170.4(4) 7_666 1_565
As2 Zn1B Sm3 70.13(4) 7_566 1_565
As2 Zn1B Sm3 70.13(4) 7_676 1_565
Zn1A Zn1B Sm3 114.1(2) . 1_665
As2 Zn1B Sm3 70.13(4) 7_666 1_665
As2 Zn1B Sm3 170.4(4) 7_566 1_665
As2 Zn1B Sm3 70.13(4) 7_676 1_665
Sm3 Zn1B Sm3 104.5(2) 1_565 1_665
Zn1A Zn1B Sm3 114.1(2) . .
As2 Zn1B Sm3 70.13(4) 7_666 .
As2 Zn1B Sm3 70.13(4) 7_566 .
As2 Zn1B Sm3 170.4(4) 7_676 .
Sm3 Zn1B Sm3 104.5(2) 1_565 .
Sm3 Zn1B Sm3 104.5(2) 1_665 .
Zn1A Zn1B As2 180.0 . .
As2 Zn1B As2 104.5(2) 7_666 .
As2 Zn1B As2 104.5(2) 7_566 .
As2 Zn1B As2 104.5(2) 7_676 .
Sm3 Zn1B As2 65.9(2) 1_565 .
Sm3 Zn1B As2 65.9(2) 1_665 .
Sm3 Zn1B As2 65.9(2) . .
As2 Zn2 As1 110.44(4) . 7_666
As2 Zn2 As1 110.44(4) . 7_676
As1 Zn2 As1 108.48(4) 7_666 7_676
As2 Zn2 As1 110.44(4) . 7_566
As1 Zn2 As1 108.48(4) 7_666 7_566
As1 Zn2 As1 108.48(4) 7_676 7_566
As2 Zn2 Zn1A 51.15(4) . 7_666
As1 Zn2 Zn1A 59.29(4) 7_666 7_666
As1 Zn2 Zn1A 125.73(2) 7_676 7_666
As1 Zn2 Zn1A 125.73(2) 7_566 7_666
As2 Zn2 Zn1A 51.15(4) . 7_566
As1 Zn2 Zn1A 125.73(2) 7_666 7_566
As1 Zn2 Zn1A 125.73(2) 7_676 7_566
As1 Zn2 Zn1A 59.29(4) 7_566 7_566
Zn1A Zn2 Zn1A 84.82(6) 7_666 7_566
As2 Zn2 Zn1A 51.15(4) . 7_676
As1 Zn2 Zn1A 125.73(2) 7_666 7_676
As1 Zn2 Zn1A 59.29(4) 7_676 7_676
As1 Zn2 Zn1A 125.73(2) 7_566 7_676
Zn1A Zn2 Zn1A 84.82(6) 7_666 7_676
Zn1A Zn2 Zn1A 84.82(6) 7_566 7_676
As2 Zn2 Sm2 137.881(17) . 7_666
As1 Zn2 Sm2 55.02(2) 7_666 7_666
As1 Zn2 Sm2 55.02(2) 7_676 7_666
As1 Zn2 Sm2 111.68(5) 7_566 7_666
Zn1A Zn2 Sm2 101.78(3) 7_666 7_666
Zn1A Zn2 Sm2 170.97(5) 7_566 7_666
Zn1A Zn2 Sm2 101.78(3) 7_676 7_666
As2 Zn2 Sm2 137.881(17) . 7_566
As1 Zn2 Sm2 111.68(5) 7_666 7_566
As1 Zn2 Sm2 55.02(2) 7_676 7_566
As1 Zn2 Sm2 55.02(2) 7_566 7_566
Zn1A Zn2 Sm2 170.97(5) 7_666 7_566
Zn1A Zn2 Sm2 101.78(3) 7_566 7_566
Zn1A Zn2 Sm2 101.78(3) 7_676 7_566
Sm2 Zn2 Sm2 71.02(3) 7_666 7_566
As2 Zn2 Sm2 137.881(17) . 7_556
As1 Zn2 Sm2 55.02(2) 7_666 7_556
As1 Zn2 Sm2 111.68(5) 7_676 7_556
As1 Zn2 Sm2 55.02(2) 7_566 7_556
Zn1A Zn2 Sm2 101.78(3) 7_666 7_556
Zn1A Zn2 Sm2 101.78(3) 7_566 7_556
Zn1A Zn2 Sm2 170.97(5) 7_676 7_556
Sm2 Zn2 Sm2 71.02(3) 7_666 7_556
Sm2 Zn2 Sm2 71.02(3) 7_566 7_556
Zn2 As1 Zn2 108.49(4) 7_666 7_676
Zn2 As1 Zn2 108.49(4) 7_666 7_566
Zn2 As1 Zn2 108.48(4) 7_676 7_566
Zn2 As1 Zn1A 69.56(4) 7_666 .
Zn2 As1 Zn1A 69.56(4) 7_676 .
Zn2 As1 Zn1A 69.56(4) 7_566 .
Zn2 As1 Sm2 164.19(5) 7_666 1_565
Zn2 As1 Sm2 80.14(2) 7_676 1_565
Zn2 As1 Sm2 80.14(2) 7_566 1_565
Zn1A As1 Sm2 126.251(18) . 1_565
Zn2 As1 Sm2 80.14(2) 7_666 1_665
Zn2 As1 Sm2 80.14(2) 7_676 1_665
Zn2 As1 Sm2 164.19(5) 7_566 1_665
Zn1A As1 Sm2 126.251(18) . 1_665
Sm2 As1 Sm2 88.60(3) 1_565 1_665
Zn2 As1 Sm2 80.14(2) 7_666 .
Zn2 As1 Sm2 164.19(5) 7_676 .
Zn2 As1 Sm2 80.14(2) 7_566 .
Zn1A As1 Sm2 126.252(18) . .
Sm2 As1 Sm2 88.60(3) 1_565 .
Sm2 As1 Sm2 88.60(3) 1_665 .
Zn1A As2 Zn1A 114.97(5) 7_666 7_676
Zn1A As2 Zn1A 114.97(5) 7_666 7_566
Zn1A As2 Zn1A 114.96(5) 7_676 7_566
Zn1A As2 Zn1B 27.6(2) 7_666 7_666
Zn1A As2 Zn1B 121.89(3) 7_676 7_666
Zn1A As2 Zn1B 121.89(3) 7_566 7_666
Zn1A As2 Zn1B 121.89(3) 7_666 7_566
Zn1A As2 Zn1B 121.89(3) 7_676 7_566
Zn1A As2 Zn1B 27.6(2) 7_566 7_566
Zn1B As2 Zn1B 113.98(19) 7_666 7_566
Zn1A As2 Zn1B 121.89(3) 7_666 7_676
Zn1A As2 Zn1B 27.6(2) 7_676 7_676
Zn1A As2 Zn1B 121.89(3) 7_566 7_676
Zn1B As2 Zn1B 113.98(19) 7_666 7_676
Zn1B As2 Zn1B 113.98(19) 7_566 7_676
Zn1A As2 Zn2 76.82(6) 7_666 .
Zn1A As2 Zn2 76.82(6) 7_676 .
Zn1A As2 Zn2 76.82(6) 7_566 .
Zn1B As2 Zn2 104.5(2) 7_666 .
Zn1B As2 Zn2 104.5(2) 7_566 .
Zn1B As2 Zn2 104.5(2) 7_676 .
Zn1A As2 Zn1B 103.18(6) 7_666 .
Zn1A As2 Zn1B 103.18(6) 7_676 .
Zn1A As2 Zn1B 103.18(6) 7_566 .
Zn1B As2 Zn1B 75.5(2) 7_666 .
Zn1B As2 Zn1B 75.5(2) 7_566 .
Zn1B As2 Zn1B 75.5(2) 7_676 .
Zn2 As2 Zn1B 180.0 . .
Zn1A As2 Sm3 74.55(4) 7_666 .
Zn1A As2 Sm3 157.97(7) 7_676 .
Zn1A As2 Sm3 74.55(4) 7_566 .
Zn1B As2 Sm3 57.34(13) 7_666 .
Zn1B As2 Sm3 57.34(13) 7_566 .
Zn1B As2 Sm3 130.3(2) 7_676 .
Zn2 As2 Sm3 125.204(18) . .
Zn1B As2 Sm3 54.796(18) . .
Zn1A As2 Sm3 157.97(7) 7_666 1_565
Zn1A As2 Sm3 74.55(4) 7_676 1_565
Zn1A As2 Sm3 74.55(4) 7_566 1_565
Zn1B As2 Sm3 130.3(2) 7_666 1_565
Zn1B As2 Sm3 57.34(13) 7_566 1_565
Zn1B As2 Sm3 57.34(13) 7_676 1_565
Zn2 As2 Sm3 125.204(18) . 1_565
Zn1B As2 Sm3 54.796(18) . 1_565
Sm3 As2 Sm3 90.08(3) . 1_565
Zn1A As2 Sm3 74.55(4) 7_666 1_665
Zn1A As2 Sm3 74.55(4) 7_676 1_665
Zn1A As2 Sm3 157.97(7) 7_566 1_665
Zn1B As2 Sm3 57.34(13) 7_666 1_665
Zn1B As2 Sm3 130.3(2) 7_566 1_665
Zn1B As2 Sm3 57.34(13) 7_676 1_665
Zn2 As2 Sm3 125.204(18) . 1_665
Zn1B As2 Sm3 54.796(18) . 1_665
Sm3 As2 Sm3 90.08(3) . 1_665
Sm3 As2 Sm3 90.08(3) 1_565 1_665
Sm2 As3 Sm2 90.42(3) 7_556 7_566
Sm2 As3 Sm2 90.42(3) 7_556 7_666
Sm2 As3 Sm2 90.42(3) 7_566 7_666
Sm2 As3 Sm1 90.181(11) 7_556 7_666
Sm2 As3 Sm1 179.15(3) 7_566 7_666
Sm2 As3 Sm1 90.181(11) 7_666 7_666
Sm2 As3 Sm1 179.15(3) 7_556 7_676
Sm2 As3 Sm1 90.181(11) 7_566 7_676
Sm2 As3 Sm1 90.181(11) 7_666 7_676
Sm1 As3 Sm1 89.21(3) 7_666 7_676
Sm2 As3 Sm1 90.181(11) 7_556 7_566
Sm2 As3 Sm1 90.181(11) 7_566 7_566
Sm2 As3 Sm1 179.15(3) 7_666 7_566
Sm1 As3 Sm1 89.21(3) 7_666 7_566
Sm1 As3 Sm1 89.21(3) 7_676 7_566
Sm1 As4 Sm1 180.0 . 7
Sm1 As4 Sm1 90.043(13) . 7_665
Sm1 As4 Sm1 89.956(13) 7 7_665
Sm1 As4 Sm1 89.957(14) . 1_445
Sm1 As4 Sm1 90.044(13) 7 1_445
Sm1 As4 Sm1 180.000(15) 7_665 1_445
Sm1 As4 Sm1 89.957(13) . 1_545
Sm1 As4 Sm1 90.044(13) 7 1_545
Sm1 As4 Sm1 90.044(13) 7_665 1_545
Sm1 As4 Sm1 89.956(13) 1_445 1_545
Sm1 As4 Sm1 90.043(13) . 7_565
Sm1 As4 Sm1 89.956(13) 7 7_565
Sm1 As4 Sm1 89.956(13) 7_665 7_565
Sm1 As4 Sm1 90.044(13) 1_445 7_565
Sm1 As4 Sm1 180.000(15) 1_545 7_565
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sm1 As4 2.9500(4) .
Sm1 As4 2.9500(4) 1_565
Sm1 As4 2.9500(4) 1_665
Sm1 As3 2.9694(7) 7_666
Sm1 As3 2.9694(7) 7_676
Sm1 As3 2.9694(7) 7_566
Sm2 As3 2.9381(7) 7_556
Sm2 As3 2.9381(7) 7_666
Sm2 As3 2.9381(7) 7_566
Sm2 As1 2.9856(7) 1_445
Sm2 As1 2.9857(7) 1_545
Sm2 As1 2.9857(7) .
Sm2 Zn2 3.5900(12) 7_666
Sm2 Zn2 3.5900(12) 7_556
Sm2 Zn2 3.5900(12) 7_566
Sm3 Zn1B 2.638(4) .
Sm3 Zn1B 2.638(4) 7_666
Sm3 Zn1B 2.638(4) 1_445
Sm3 Zn1B 2.638(4) 7_556
Sm3 Zn1B 2.638(4) 7_566
Sm3 Zn1B 2.638(4) 1_545
Sm3 As2 2.9466(7) 7_556
Sm3 As2 2.9466(7) 7_666
Sm3 As2 2.9466(7) 1_445
Sm3 As2 2.9466(7) 7_566
Sm3 As2 2.9466(7) 1_545
Sm3 As2 2.9467(7) .
Zn1A Zn1B 1.185(11) .
Zn1A As2 2.4728(7) 7_666
Zn1A As2 2.4729(7) 7_676
Zn1A As2 2.4729(7) 7_566
Zn1A As1 2.837(3) .
Zn1A Zn2 3.0916(18) 7_666
Zn1A Zn2 3.0917(18) 7_566
Zn1A Zn2 3.0917(18) 7_676
Zn1A Sm3 3.3039(17) 1_665
Zn1A Sm3 3.3039(17) 1_565
Zn1B As2 2.487(3) 7_666
Zn1B As2 2.487(3) 7_566
Zn1B As2 2.487(3) 7_676
Zn1B Sm3 2.638(4) 1_565
Zn1B Sm3 2.638(4) 1_665
Zn1B As2 2.776(11) .
Zn2 As2 2.5030(18) .
Zn2 As1 2.5695(7) 7_666
Zn2 As1 2.5696(7) 7_676
Zn2 As1 2.5696(7) 7_566
Zn2 Zn1A 3.0916(18) 7_666
Zn2 Zn1A 3.0916(18) 7_566
Zn2 Zn1A 3.0916(18) 7_676
Zn2 Sm2 3.5900(12) 7_666
Zn2 Sm2 3.5900(12) 7_566
Zn2 Sm2 3.5900(12) 7_556
As1 Zn2 2.5695(7) 7_666
As1 Zn2 2.5695(7) 7_676
As1 Zn2 2.5695(7) 7_566
As1 Sm2 2.9857(7) 1_565
As1 Sm2 2.9857(7) 1_665
As2 Zn1A 2.4728(7) 7_666
As2 Zn1A 2.4728(7) 7_676
As2 Zn1A 2.4728(7) 7_566
As2 Zn1B 2.487(3) 7_666
As2 Zn1B 2.487(3) 7_566
As2 Zn1B 2.487(3) 7_676
As2 Sm3 2.9467(7) 1_565
As2 Sm3 2.9467(7) 1_665
As3 Sm2 2.9381(7) 7_556
As3 Sm2 2.9381(7) 7_566
As3 Sm2 2.9381(7) 7_666
As3 Sm1 2.9693(7) 7_666
As3 Sm1 2.9693(7) 7_676
As3 Sm1 2.9693(7) 7_566
As4 Sm1 2.9500(4) 7
As4 Sm1 2.9500(4) 7_665
As4 Sm1 2.9500(4) 1_445
As4 Sm1 2.9500(4) 1_545
As4 Sm1 2.9500(4) 7_565
