#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/05/4340520.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_4340520
loop_
_publ_author_name
'Lin, Xinsong'
'Tabassum, Danisa'
'Rudyk, Brent W.'
'Mar, Arthur'
_publ_section_title
;
 Manganese-Substituted Rare-Earth Zinc Arsenides RE1-yMnxZn2-xAs2 (RE =
 Eu-Lu) and RE2-yMnxZn4-xAs4 (RE = La-Nd, Sm, Gd).
;
_journal_issue                   16
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8431
_journal_page_last               8441
_journal_paper_doi               10.1021/ic501053v
_journal_volume                  53
_journal_year                    2014
_chemical_formula_structural     'Ce1.30 Mn0.83 Zn3.17 As4'
_chemical_formula_sum            'As4 Ce1.3 Mn0.83 Zn3.17'
_chemical_formula_weight         734.66
_chemical_name_common
'cerium manganese zinc arsenide (1.3/0.8/3.2/4)'
_chemical_name_systematic
'cerium manganese zinc arsenide (1.3/0.8/3.2/4)'
_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                   4.156(5)
_cell_length_b                   4.156(5)
_cell_length_c                   13.569(16)
_cell_measurement_reflns_used    719
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.90
_cell_measurement_theta_min      5.67
_cell_volume                     203.0(4)
_computing_cell_refinement       'Bruker SAINT 8.32B (Bruker, 2011)'
_computing_data_collection       'Bruker APEX 2 (Bruker, 2008)'
_computing_data_reduction        'Bruker SAINT 8.32B'
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker PLATFORM/SMART APEX II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0598
_diffrn_reflns_av_unetI/netI     0.0266
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            2484
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.873
_diffrn_reflns_theta_min         1.501
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    33.693
_exptl_absorpt_correction_T_max  0.5830
_exptl_absorpt_correction_T_min  0.3529
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Bruker SHELXTL 6.12 (Sheldrick, 2001)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    6.010
_exptl_crystal_description       irregular
_exptl_crystal_F_000             323
_exptl_crystal_size_max          0.046
_exptl_crystal_size_mid          0.032
_exptl_crystal_size_min          0.024
_refine_diff_density_max         2.170
_refine_diff_density_min         -4.009
_refine_diff_density_rms         0.478
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.192
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     22
_refine_ls_number_reflns         301
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.192
_refine_ls_R_factor_all          0.0495
_refine_ls_R_factor_gt           0.0445
_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)+(0.0449P)²+7.7064P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1230
_refine_ls_wR_factor_ref         0.1250
_reflns_Friedel_coverage         0.000
_reflns_number_gt                274
_reflns_number_total             301
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic501053v_si_003.cif
_cod_data_source_block           Ce(Mn,Zn)4As4
_cod_depositor_comments
'Adding full bibliography for 4340510--4340524.cif.'
_cod_original_cell_volume        203.0(5)
_cod_original_formula_sum        'As4 Ce1.30 Mn0.83 Zn3.17'
_cod_database_code               4340520
#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   0.306
_shelx_estimated_absorpt_t_max   0.499
_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
Ce1 Ce 0.0000 0.0000 0.5000 0.036(2) Uani 0.300(10) 12 d S T .
Ce2 Ce 0.0000 0.0000 0.0000 0.0185(4) Uani 1 12 d S T P
Zn1 Zn 0.3333 0.6667 0.3324(4) 0.0225(15) Uani 0.586(13) 6 d S T P
Zn2 Zn 0.3333 0.6667 0.80160(18) 0.0174(6) Uani 1 6 d S T P
Mn Mn 0.3333 0.6667 0.4099(10) 0.037(3) Uani 0.414(13) 6 d S T P
As1 As 0.3333 0.6667 0.13196(14) 0.0114(4) Uani 1 6 d S T P
As2 As 0.3333 0.6667 0.61568(16) 0.0162(5) 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'
Ce Ce -0.2486 2.6331 '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
Mn Ce1 Mn 180.0 7_666 1_445
Mn Ce1 Mn 101.0(3) 7_666 7_556
Mn Ce1 Mn 79.0(3) 1_445 7_556
Mn Ce1 Mn 79.0(3) 7_666 .
Mn Ce1 Mn 101.0(3) 1_445 .
Mn Ce1 Mn 180.0 7_556 .
Mn Ce1 Mn 101.0(3) 7_666 7_566
Mn Ce1 Mn 79.0(3) 1_445 7_566
Mn Ce1 Mn 101.0(3) 7_556 7_566
Mn Ce1 Mn 79.0(3) . 7_566
Mn Ce1 Mn 79.0(3) 7_666 1_545
Mn Ce1 Mn 101.0(3) 1_445 1_545
Mn Ce1 Mn 79.0(3) 7_556 1_545
Mn Ce1 Mn 101.0(3) . 1_545
Mn Ce1 Mn 180.0(5) 7_566 1_545
Mn Ce1 As2 128.41(10) 7_666 7_556
Mn Ce1 As2 51.59(10) 1_445 7_556
Mn Ce1 As2 60.2(3) 7_556 7_556
Mn Ce1 As2 119.8(3) . 7_556
Mn Ce1 As2 128.41(10) 7_566 7_556
Mn Ce1 As2 51.59(10) 1_545 7_556
Mn Ce1 As2 60.2(3) 7_666 7_666
Mn Ce1 As2 119.8(3) 1_445 7_666
Mn Ce1 As2 128.41(10) 7_556 7_666
Mn Ce1 As2 51.59(10) . 7_666
Mn Ce1 As2 128.41(10) 7_566 7_666
Mn Ce1 As2 51.59(10) 1_545 7_666
As2 Ce1 As2 92.90(8) 7_556 7_666
Mn Ce1 As2 119.8(3) 7_666 1_445
Mn Ce1 As2 60.2(3) 1_445 1_445
Mn Ce1 As2 51.59(10) 7_556 1_445
Mn Ce1 As2 128.41(10) . 1_445
Mn Ce1 As2 51.59(10) 7_566 1_445
Mn Ce1 As2 128.41(10) 1_545 1_445
As2 Ce1 As2 87.10(8) 7_556 1_445
As2 Ce1 As2 180.0 7_666 1_445
Mn Ce1 As2 51.59(10) 7_666 .
Mn Ce1 As2 128.41(10) 1_445 .
Mn Ce1 As2 119.8(3) 7_556 .
Mn Ce1 As2 60.2(3) . .
Mn Ce1 As2 51.59(10) 7_566 .
Mn Ce1 As2 128.41(10) 1_545 .
As2 Ce1 As2 180.0 7_556 .
As2 Ce1 As2 87.10(8) 7_666 .
As2 Ce1 As2 92.90(8) 1_445 .
Mn Ce1 As2 128.41(10) 7_666 7_566
Mn Ce1 As2 51.59(10) 1_445 7_566
Mn Ce1 As2 128.41(10) 7_556 7_566
Mn Ce1 As2 51.59(10) . 7_566
Mn Ce1 As2 60.2(3) 7_566 7_566
Mn Ce1 As2 119.8(3) 1_545 7_566
As2 Ce1 As2 92.89(8) 7_556 7_566
As2 Ce1 As2 92.89(8) 7_666 7_566
As2 Ce1 As2 87.11(8) 1_445 7_566
As2 Ce1 As2 87.11(8) . 7_566
Mn Ce1 As2 51.59(10) 7_666 1_545
Mn Ce1 As2 128.41(10) 1_445 1_545
Mn Ce1 As2 51.59(10) 7_556 1_545
Mn Ce1 As2 128.41(10) . 1_545
Mn Ce1 As2 119.8(3) 7_566 1_545
Mn Ce1 As2 60.2(3) 1_545 1_545
As2 Ce1 As2 87.11(8) 7_556 1_545
As2 Ce1 As2 87.11(8) 7_666 1_545
As2 Ce1 As2 92.89(8) 1_445 1_545
As2 Ce1 As2 92.89(8) . 1_545
As2 Ce1 As2 180.00(7) 7_566 1_545
As1 Ce2 As1 180.0 . 7
As1 Ce2 As1 92.09(8) . 7_665
As1 Ce2 As1 87.91(8) 7 7_665
As1 Ce2 As1 87.91(8) . 1_445
As1 Ce2 As1 92.09(8) 7 1_445
As1 Ce2 As1 180.00(6) 7_665 1_445
As1 Ce2 As1 92.09(8) . 7_565
As1 Ce2 As1 87.91(8) 7 7_565
As1 Ce2 As1 87.91(8) 7_665 7_565
As1 Ce2 As1 92.09(8) 1_445 7_565
As1 Ce2 As1 87.91(8) . 1_545
As1 Ce2 As1 92.09(8) 7 1_545
As1 Ce2 As1 92.09(8) 7_665 1_545
As1 Ce2 As1 87.91(8) 1_445 1_545
As1 Ce2 As1 180.00(6) 7_565 1_545
As1 Ce2 Zn2 44.51(4) . 7_666
As1 Ce2 Zn2 135.49(4) 7 7_666
As1 Ce2 Zn2 85.02(10) 7_665 7_666
As1 Ce2 Zn2 94.98(10) 1_445 7_666
As1 Ce2 Zn2 135.49(4) 7_565 7_666
As1 Ce2 Zn2 44.51(4) 1_545 7_666
As1 Ce2 Zn2 135.49(4) . 1_444
As1 Ce2 Zn2 44.51(4) 7 1_444
As1 Ce2 Zn2 94.98(10) 7_665 1_444
As1 Ce2 Zn2 85.02(10) 1_445 1_444
As1 Ce2 Zn2 44.51(4) 7_565 1_444
As1 Ce2 Zn2 135.49(4) 1_545 1_444
Zn2 Ce2 Zn2 180.00(5) 7_666 1_444
As1 Ce2 Zn2 94.98(10) . 7_556
As1 Ce2 Zn2 85.02(10) 7 7_556
As1 Ce2 Zn2 135.49(4) 7_665 7_556
As1 Ce2 Zn2 44.51(4) 1_445 7_556
As1 Ce2 Zn2 135.49(4) 7_565 7_556
As1 Ce2 Zn2 44.51(4) 1_545 7_556
Zn2 Ce2 Zn2 70.37(9) 7_666 7_556
Zn2 Ce2 Zn2 109.63(9) 1_444 7_556
As1 Ce2 Zn2 85.02(10) . 1_554
As1 Ce2 Zn2 94.98(10) 7 1_554
As1 Ce2 Zn2 44.51(4) 7_665 1_554
As1 Ce2 Zn2 135.49(4) 1_445 1_554
As1 Ce2 Zn2 44.51(4) 7_565 1_554
As1 Ce2 Zn2 135.49(4) 1_545 1_554
Zn2 Ce2 Zn2 109.63(9) 7_666 1_554
Zn2 Ce2 Zn2 70.37(9) 1_444 1_554
Zn2 Ce2 Zn2 180.0 7_556 1_554
As1 Ce2 Zn2 44.51(4) . 7_566
As1 Ce2 Zn2 135.49(4) 7 7_566
As1 Ce2 Zn2 135.49(4) 7_665 7_566
As1 Ce2 Zn2 44.51(4) 1_445 7_566
As1 Ce2 Zn2 85.02(10) 7_565 7_566
As1 Ce2 Zn2 94.98(10) 1_545 7_566
Zn2 Ce2 Zn2 70.37(9) 7_666 7_566
Zn2 Ce2 Zn2 109.63(9) 1_444 7_566
Zn2 Ce2 Zn2 70.37(9) 7_556 7_566
Zn2 Ce2 Zn2 109.63(9) 1_554 7_566
As1 Ce2 Zn2 135.49(4) . 1_544
As1 Ce2 Zn2 44.51(4) 7 1_544
As1 Ce2 Zn2 44.51(4) 7_665 1_544
As1 Ce2 Zn2 135.49(4) 1_445 1_544
As1 Ce2 Zn2 94.98(10) 7_565 1_544
As1 Ce2 Zn2 85.02(10) 1_545 1_544
Zn2 Ce2 Zn2 109.63(9) 7_666 1_544
Zn2 Ce2 Zn2 70.37(9) 1_444 1_544
Zn2 Ce2 Zn2 109.63(9) 7_556 1_544
Zn2 Ce2 Zn2 70.37(9) 1_554 1_544
Zn2 Ce2 Zn2 180.00(5) 7_566 1_544
Mn Zn1 As2 73.63(14) . 7_666
Mn Zn1 As2 73.63(14) . 7_676
As2 Zn1 As2 112.39(12) 7_666 7_676
Mn Zn1 As2 73.63(14) . 7_566
As2 Zn1 As2 112.39(12) 7_666 7_566
As2 Zn1 As2 112.38(12) 7_676 7_566
Mn Zn1 As1 180.0 . .
As2 Zn1 As1 106.37(14) 7_666 .
As2 Zn1 As1 106.37(14) 7_676 .
As2 Zn1 As1 106.37(14) 7_566 .
Mn Zn1 Zn2 127.15(10) . 7_666
As2 Zn1 Zn2 53.52(10) 7_666 7_666
As2 Zn1 Zn2 123.55(8) 7_676 7_666
As2 Zn1 Zn2 123.55(8) 7_566 7_666
As1 Zn1 Zn2 52.85(10) . 7_666
Mn Zn1 Zn2 127.15(11) . 7_566
As2 Zn1 Zn2 123.55(8) 7_666 7_566
As2 Zn1 Zn2 123.54(8) 7_676 7_566
As2 Zn1 Zn2 53.52(10) 7_566 7_566
As1 Zn1 Zn2 52.85(10) . 7_566
Zn2 Zn1 Zn2 87.31(15) 7_666 7_566
Mn Zn1 Zn2 127.15(10) . 7_676
As2 Zn1 Zn2 123.55(8) 7_666 7_676
As2 Zn1 Zn2 53.52(10) 7_676 7_676
As2 Zn1 Zn2 123.54(8) 7_566 7_676
As1 Zn1 Zn2 52.85(10) . 7_676
Zn2 Zn1 Zn2 87.31(15) 7_666 7_676
Zn2 Zn1 Zn2 87.31(15) 7_566 7_676
Mn Zn1 Ce1 46.53(9) . 1_665
As2 Zn1 Ce1 57.17(8) 7_666 1_665
As2 Zn1 Ce1 57.18(8) 7_676 1_665
As2 Zn1 Ce1 120.2(2) 7_566 1_665
As1 Zn1 Ce1 133.47(9) . 1_665
Zn2 Zn1 Ce1 97.25(8) 7_666 1_665
Zn2 Zn1 Ce1 173.68(16) 7_566 1_665
Zn2 Zn1 Ce1 97.25(8) 7_676 1_665
Mn Zn1 Ce1 46.53(9) . 1_565
As2 Zn1 Ce1 120.2(2) 7_666 1_565
As2 Zn1 Ce1 57.17(8) 7_676 1_565
As2 Zn1 Ce1 57.17(8) 7_566 1_565
As1 Zn1 Ce1 133.47(9) . 1_565
Zn2 Zn1 Ce1 173.68(16) 7_666 1_565
Zn2 Zn1 Ce1 97.25(8) 7_566 1_565
Zn2 Zn1 Ce1 97.25(8) 7_676 1_565
Ce1 Zn1 Ce1 77.88(13) 1_665 1_565
Mn Zn1 Ce1 46.53(9) . .
As2 Zn1 Ce1 57.17(8) 7_666 .
As2 Zn1 Ce1 120.2(2) 7_676 .
As2 Zn1 Ce1 57.18(8) 7_566 .
As1 Zn1 Ce1 133.47(9) . .
Zn2 Zn1 Ce1 97.25(8) 7_666 .
Zn2 Zn1 Ce1 97.25(8) 7_566 .
Zn2 Zn1 Ce1 173.68(16) 7_676 .
Ce1 Zn1 Ce1 77.88(13) 1_665 .
Ce1 Zn1 Ce1 77.88(13) 1_565 .
As2 Zn2 As1 110.59(7) . 7_666
As2 Zn2 As1 110.59(7) . 7_676
As1 Zn2 As1 108.33(8) 7_666 7_676
As2 Zn2 As1 110.59(7) . 7_566
As1 Zn2 As1 108.33(8) 7_666 7_566
As1 Zn2 As1 108.33(8) 7_676 7_566
As2 Zn2 Zn1 52.85(10) . 7_666
As1 Zn2 Zn1 57.74(12) 7_666 7_666
As1 Zn2 Zn1 125.84(4) 7_676 7_666
As1 Zn2 Zn1 125.84(4) 7_566 7_666
As2 Zn2 Zn1 52.85(10) . 7_566
As1 Zn2 Zn1 125.84(4) 7_666 7_566
As1 Zn2 Zn1 125.83(4) 7_676 7_566
As1 Zn2 Zn1 57.74(12) 7_566 7_566
Zn1 Zn2 Zn1 87.31(15) 7_666 7_566
As2 Zn2 Zn1 52.85(10) . 7_676
As1 Zn2 Zn1 125.84(4) 7_666 7_676
As1 Zn2 Zn1 57.74(12) 7_676 7_676
As1 Zn2 Zn1 125.83(4) 7_566 7_676
Zn1 Zn2 Zn1 87.31(15) 7_666 7_676
Zn1 Zn2 Zn1 87.31(15) 7_566 7_676
As2 Zn2 Ce2 138.29(5) . 1_666
As1 Zn2 Ce2 54.97(5) 7_666 1_666
As1 Zn2 Ce2 54.97(5) 7_676 1_666
As1 Zn2 Ce2 111.12(12) 7_566 1_666
Zn1 Zn2 Ce2 100.70(10) 7_666 1_666
Zn1 Zn2 Ce2 168.86(11) 7_566 1_666
Zn1 Zn2 Ce2 100.70(10) 7_676 1_666
As2 Zn2 Ce2 138.29(5) . 1_566
As1 Zn2 Ce2 111.12(12) 7_666 1_566
As1 Zn2 Ce2 54.97(5) 7_676 1_566
As1 Zn2 Ce2 54.97(5) 7_566 1_566
Zn1 Zn2 Ce2 168.86(11) 7_666 1_566
Zn1 Zn2 Ce2 100.69(10) 7_566 1_566
Zn1 Zn2 Ce2 100.69(10) 7_676 1_566
Ce2 Zn2 Ce2 70.37(9) 1_666 1_566
As2 Zn2 Ce2 138.29(5) . 1_556
As1 Zn2 Ce2 54.97(5) 7_666 1_556
As1 Zn2 Ce2 111.12(12) 7_676 1_556
As1 Zn2 Ce2 54.97(5) 7_566 1_556
Zn1 Zn2 Ce2 100.70(10) 7_666 1_556
Zn1 Zn2 Ce2 100.70(10) 7_566 1_556
Zn1 Zn2 Ce2 168.86(11) 7_676 1_556
Ce2 Zn2 Ce2 70.37(9) 1_666 1_556
Ce2 Zn2 Ce2 70.37(9) 1_566 1_556
Zn1 Mn As2 81.8(3) . 7_666
Zn1 Mn As2 81.8(3) . 7_566
As2 Mn As2 117.99(16) 7_666 7_566
Zn1 Mn As2 81.8(3) . 7_676
As2 Mn As2 117.99(16) 7_666 7_676
As2 Mn As2 117.99(16) 7_566 7_676
Zn1 Mn Ce1 117.0(3) . 1_565
As2 Mn Ce1 161.2(6) 7_666 1_565
As2 Mn Ce1 67.92(9) 7_566 1_565
As2 Mn Ce1 67.92(9) 7_676 1_565
Zn1 Mn Ce1 117.0(3) . 1_665
As2 Mn Ce1 67.92(9) 7_666 1_665
As2 Mn Ce1 161.2(6) 7_566 1_665
As2 Mn Ce1 67.92(9) 7_676 1_665
Ce1 Mn Ce1 101.0(3) 1_565 1_665
Zn1 Mn Ce1 117.0(3) . .
As2 Mn Ce1 67.92(9) 7_666 .
As2 Mn Ce1 67.92(9) 7_566 .
As2 Mn Ce1 161.2(6) 7_676 .
Ce1 Mn Ce1 101.0(3) 1_565 .
Ce1 Mn Ce1 101.0(3) 1_665 .
Zn1 Mn As2 180.0 . .
As2 Mn As2 98.2(3) 7_666 .
As2 Mn As2 98.2(3) 7_566 .
As2 Mn As2 98.2(3) 7_676 .
Ce1 Mn As2 63.0(3) 1_565 .
Ce1 Mn As2 63.0(3) 1_665 .
Ce1 Mn As2 63.0(3) . .
Zn2 As1 Zn2 108.33(8) 7_666 7_676
Zn2 As1 Zn2 108.33(8) 7_666 7_566
Zn2 As1 Zn2 108.33(8) 7_676 7_566
Zn2 As1 Zn1 69.41(7) 7_666 .
Zn2 As1 Zn1 69.41(7) 7_676 .
Zn2 As1 Zn1 69.41(7) 7_566 .
Zn2 As1 Ce2 80.51(6) 7_666 .
Zn2 As1 Ce2 163.86(9) 7_676 .
Zn2 As1 Ce2 80.51(6) 7_566 .
Zn1 As1 Ce2 126.73(6) . .
Zn2 As1 Ce2 163.86(9) 7_666 1_565
Zn2 As1 Ce2 80.51(6) 7_676 1_565
Zn2 As1 Ce2 80.51(6) 7_566 1_565
Zn1 As1 Ce2 126.73(6) . 1_565
Ce2 As1 Ce2 87.91(8) . 1_565
Zn2 As1 Ce2 80.51(6) 7_666 1_665
Zn2 As1 Ce2 80.51(6) 7_676 1_665
Zn2 As1 Ce2 163.86(9) 7_566 1_665
Zn1 As1 Ce2 126.73(6) . 1_665
Ce2 As1 Ce2 87.91(8) . 1_665
Ce2 As1 Ce2 87.91(8) 1_565 1_665
Mn As2 Mn 117.99(16) 7_666 7_566
Mn As2 Mn 117.99(16) 7_666 7_676
Mn As2 Mn 117.99(16) 7_566 7_676
Mn As2 Zn1 24.6(3) 7_666 7_666
Mn As2 Zn1 121.01(8) 7_566 7_666
Mn As2 Zn1 121.01(8) 7_676 7_666
Mn As2 Zn1 121.01(8) 7_666 7_676
Mn As2 Zn1 121.01(8) 7_566 7_676
Mn As2 Zn1 24.6(3) 7_676 7_676
Zn1 As2 Zn1 112.39(12) 7_666 7_676
Mn As2 Zn1 121.01(8) 7_666 7_566
Mn As2 Zn1 24.6(3) 7_566 7_566
Mn As2 Zn1 121.01(8) 7_676 7_566
Zn1 As2 Zn1 112.39(12) 7_666 7_566
Zn1 As2 Zn1 112.39(12) 7_676 7_566
Mn As2 Zn2 98.2(3) 7_666 .
Mn As2 Zn2 98.2(3) 7_566 .
Mn As2 Zn2 98.2(3) 7_676 .
Zn1 As2 Zn2 73.63(14) 7_666 .
Zn1 As2 Zn2 73.63(14) 7_676 .
Zn1 As2 Zn2 73.63(14) 7_566 .
Mn As2 Mn 81.8(3) 7_666 .
Mn As2 Mn 81.8(3) 7_566 .
Mn As2 Mn 81.8(3) 7_676 .
Zn1 As2 Mn 106.37(14) 7_666 .
Zn1 As2 Mn 106.37(14) 7_676 .
Zn1 As2 Mn 106.37(14) 7_566 .
Zn2 As2 Mn 180.0 . .
Mn As2 Ce1 138.6(3) 7_666 1_565
Mn As2 Ce1 60.50(18) 7_566 1_565
Mn As2 Ce1 60.50(18) 7_676 1_565
Zn1 As2 Ce1 163.18(15) 7_666 1_565
Zn1 As2 Ce1 75.69(9) 7_676 1_565
Zn1 As2 Ce1 75.69(9) 7_566 1_565
Zn2 As2 Ce1 123.19(6) . 1_565
Mn As2 Ce1 56.81(6) . 1_565
Mn As2 Ce1 60.50(18) 7_666 .
Mn As2 Ce1 60.50(18) 7_566 .
Mn As2 Ce1 138.6(3) 7_676 .
Zn1 As2 Ce1 75.69(9) 7_666 .
Zn1 As2 Ce1 163.18(15) 7_676 .
Zn1 As2 Ce1 75.69(9) 7_566 .
Zn2 As2 Ce1 123.19(6) . .
Mn As2 Ce1 56.81(6) . .
Ce1 As2 Ce1 92.89(8) 1_565 .
Mn As2 Ce1 60.50(18) 7_666 1_665
Mn As2 Ce1 138.6(3) 7_566 1_665
Mn As2 Ce1 60.50(18) 7_676 1_665
Zn1 As2 Ce1 75.69(9) 7_666 1_665
Zn1 As2 Ce1 75.69(9) 7_676 1_665
Zn1 As2 Ce1 163.18(15) 7_566 1_665
Zn2 As2 Ce1 123.19(6) . 1_665
Mn As2 Ce1 56.81(6) . 1_665
Ce1 As2 Ce1 92.89(8) 1_565 1_665
Ce1 As2 Ce1 92.89(8) . 1_665
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ce1 Mn 2.693(7) 7_666
Ce1 Mn 2.693(7) 1_445
Ce1 Mn 2.693(7) 7_556
Ce1 Mn 2.693(7) .
Ce1 Mn 2.693(7) 7_566
Ce1 Mn 2.693(7) 1_545
Ce1 As2 2.867(3) 7_556
Ce1 As2 2.867(3) 7_666
Ce1 As2 2.867(3) 1_445
Ce1 As2 2.867(3) .
Ce1 As2 2.867(3) 7_566
Ce1 As2 2.867(3) 1_545
Ce2 As1 2.994(3) .
Ce2 As1 2.994(3) 7
Ce2 As1 2.994(3) 7_665
Ce2 As1 2.994(3) 1_445
Ce2 As1 2.994(3) 7_565
Ce2 As1 2.994(3) 1_545
Ce2 Zn2 3.606(4) 7_666
Ce2 Zn2 3.606(4) 1_444
Ce2 Zn2 3.606(4) 7_556
Ce2 Zn2 3.606(4) 1_554
Ce2 Zn2 3.606(4) 7_566
Ce2 Zn2 3.606(4) 1_544
Zn1 Mn 1.052(14) .
Zn1 As2 2.501(3) 7_666
Zn1 As2 2.501(3) 7_676
Zn1 As2 2.501(3) 7_566
Zn1 As1 2.719(7) .
Zn1 Zn2 3.010(5) 7_666
Zn1 Zn2 3.010(5) 7_566
Zn1 Zn2 3.010(5) 7_676
Zn1 Ce1 3.306(5) 1_665
Zn1 Ce1 3.306(5) 1_565
Zn2 As2 2.523(4) .
Zn2 As1 2.563(3) 7_666
Zn2 As1 2.563(3) 7_676
Zn2 As1 2.563(3) 7_566
Zn2 Zn1 3.010(5) 7_666
Zn2 Zn1 3.010(5) 7_566
Zn2 Zn1 3.010(5) 7_676
Zn2 Ce2 3.606(4) 1_666
Zn2 Ce2 3.606(4) 1_566
Zn2 Ce2 3.606(4) 1_556
Mn As2 2.425(4) 7_666
Mn As2 2.425(4) 7_566
Mn As2 2.425(4) 7_676
Mn Ce1 2.693(7) 1_565
Mn Ce1 2.693(7) 1_665
Mn As2 2.792(14) .
As1 Zn2 2.563(3) 7_666
As1 Zn2 2.563(3) 7_676
As1 Zn2 2.563(3) 7_566
As1 Ce2 2.994(3) 1_565
As1 Ce2 2.994(3) 1_665
As2 Mn 2.425(4) 7_666
As2 Mn 2.425(4) 7_566
As2 Mn 2.425(4) 7_676
As2 Zn1 2.501(3) 7_666
As2 Zn1 2.501(3) 7_676
As2 Zn1 2.501(3) 7_566
As2 Ce1 2.867(3) 1_565
As2 Ce1 2.867(3) 1_665
