#------------------------------------------------------------------------------
#$Date: 2015-12-09 15:33:01 +0200 (Wed, 09 Dec 2015) $
#$Revision: 171117 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/70/7037025.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_7037025
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     'Pr3.45 Zn4 As6'
_chemical_formula_sum            'As6 Pr3.45 Zn4'
_chemical_formula_weight         1197.14
_chemical_name_common            'praseodymium zinc arsenide (3.4/4/6)'
_chemical_name_systematic        'praseodymium zinc arsenide (3.4/4/6)'
_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                   4.2067(7)
_cell_length_b                   4.2067(7)
_cell_length_c                   62.637(10)
_cell_measurement_reflns_used    2937
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      32.76
_cell_measurement_theta_min      4.88
_cell_volume                     959.9(3)
_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 0.988
_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  0.0311
_diffrn_reflns_av_unetI/netI     0.0161
_diffrn_reflns_laue_measured_fraction_full 0.997
_diffrn_reflns_laue_measured_fraction_max 0.988
_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       95
_diffrn_reflns_limit_l_min       -94
_diffrn_reflns_number            4546
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.236
_diffrn_reflns_theta_min         1.951
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    35.569
_exptl_absorpt_correction_T_max  0.5580
_exptl_absorpt_correction_T_min  0.1761
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Bruker SHELXTL (Sheldrick, 2013)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    6.213
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1565
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.039
_exptl_crystal_size_min          0.021
_refine_diff_density_max         3.600
_refine_diff_density_min         -2.776
_refine_diff_density_rms         0.260
_refine_ls_extinction_coef       0.00326(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.156
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     27
_refine_ls_number_reflns         564
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.156
_refine_ls_R_factor_all          0.0252
_refine_ls_R_factor_gt           0.0208
_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)+(0.0141P)²+15.2591P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0433
_refine_ls_wR_factor_ref         0.0449
_reflns_Friedel_coverage         0.000
_reflns_number_gt                509
_reflns_number_total             564
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5dt03596a6.cif
_cod_data_source_block           Pr4-xZn4As6
_cod_depositor_comments
'Adding full bibliography for 7037017--7037025.cif.'
_cod_original_cell_volume        959.9(4)
_cod_database_code               7037025
_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   0.142
_shelx_estimated_absorpt_t_max   0.522
_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
Pr1 Pr 0.0000 0.0000 0.38893(2) 0.00787(11) Uani 1 6 d S T P
Pr2 Pr 0.0000 0.0000 0.5000 0.0105(3) Uani 0.461(3) 12 d S T .
Pr3 Pr 0.0000 0.0000 0.0000 0.00716(12) Uani 1 12 d S T P
Zn1A Zn 0.0000 0.0000 0.12902(2) 0.0237(3) Uani 0.879(3) 6 d S T P
Zn1B Zn 0.0000 0.0000 0.14966(15) 0.0237(3) Uani 0.121(3) 6 d S T P
Zn2 Zn 0.0000 0.0000 0.23482(2) 0.0165(2) Uani 1 6 d S T P
As1 As 0.0000 0.0000 0.08505(2) 0.00880(15) Uani 1 6 d S T P
As2 As 0.0000 0.0000 0.19442(2) 0.01156(16) Uani 1 6 d S T P
As3 As 0.0000 0.0000 0.30502(2) 0.00791(14) 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'
Pr Pr -0.2180 2.8214 '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 Pr1 As3 90.186(18) 31_445 31
As3 Pr1 As3 90.185(18) 31_445 31_545
As3 Pr1 As3 90.186(19) 31 31_545
As3 Pr1 As1 177.911(18) 31_445 7
As3 Pr1 As1 91.289(14) 31 7
As3 Pr1 As1 91.289(13) 31_545 7
As3 Pr1 As1 91.289(14) 31_445 7_445
As3 Pr1 As1 177.911(18) 31 7_445
As3 Pr1 As1 91.289(14) 31_545 7_445
As1 Pr1 As1 87.199(19) 7 7_445
As3 Pr1 As1 91.289(13) 31_445 7_455
As3 Pr1 As1 91.289(14) 31 7_455
As3 Pr1 As1 177.911(18) 31_545 7_455
As1 Pr1 As1 87.199(19) 7 7_455
As1 Pr1 As1 87.199(19) 7_445 7_455
As3 Pr1 Zn2 134.519(8) 31_445 31
As3 Pr1 Zn2 83.034(19) 31 31
As3 Pr1 Zn2 134.518(8) 31_545 31
As1 Pr1 Zn2 44.294(8) 7 31
As1 Pr1 Zn2 94.88(2) 7_445 31
As1 Pr1 Zn2 44.295(8) 7_455 31
As3 Pr1 Zn2 83.034(19) 31_445 31_445
As3 Pr1 Zn2 134.519(8) 31 31_445
As3 Pr1 Zn2 134.518(8) 31_545 31_445
As1 Pr1 Zn2 94.88(2) 7 31_445
As1 Pr1 Zn2 44.294(8) 7_445 31_445
As1 Pr1 Zn2 44.295(8) 7_455 31_445
Zn2 Pr1 Zn2 70.99(2) 31 31_445
As3 Pr1 Zn2 134.518(8) 31_445 31_545
As3 Pr1 Zn2 134.518(8) 31 31_545
As3 Pr1 Zn2 83.033(19) 31_545 31_545
As1 Pr1 Zn2 44.295(8) 7 31_545
As1 Pr1 Zn2 44.295(8) 7_445 31_545
As1 Pr1 Zn2 94.88(2) 7_455 31_545
Zn2 Pr1 Zn2 70.99(2) 31 31_545
Zn2 Pr1 Zn2 70.99(2) 31_445 31_545
Zn1B Pr2 Zn1B 180.0 31 7_445
Zn1B Pr2 Zn1B 105.0(2) 31 31_445
Zn1B Pr2 Zn1B 75.0(2) 7_445 31_445
Zn1B Pr2 Zn1B 75.0(2) 31 7
Zn1B Pr2 Zn1B 105.0(2) 7_445 7
Zn1B Pr2 Zn1B 180.0(4) 31_445 7
Zn1B Pr2 Zn1B 105.0(2) 31 31_545
Zn1B Pr2 Zn1B 75.0(2) 7_445 31_545
Zn1B Pr2 Zn1B 105.0(2) 31_445 31_545
Zn1B Pr2 Zn1B 75.0(2) 7 31_545
Zn1B Pr2 Zn1B 75.0(2) 31 7_455
Zn1B Pr2 Zn1B 105.0(2) 7_445 7_455
Zn1B Pr2 Zn1B 75.0(2) 31_445 7_455
Zn1B Pr2 Zn1B 105.0(2) 7 7_455
Zn1B Pr2 Zn1B 180.0(4) 31_545 7_455
Zn1B Pr2 As2 127.31(9) 31 31_445
Zn1B Pr2 As2 52.69(9) 7_445 31_445
Zn1B Pr2 As2 59.28(19) 31_445 31_445
Zn1B Pr2 As2 120.72(19) 7 31_445
Zn1B Pr2 As2 127.31(9) 31_545 31_445
Zn1B Pr2 As2 52.69(9) 7_455 31_445
Zn1B Pr2 As2 52.69(9) 31 7
Zn1B Pr2 As2 127.31(9) 7_445 7
Zn1B Pr2 As2 120.72(19) 31_445 7
Zn1B Pr2 As2 59.28(19) 7 7
Zn1B Pr2 As2 52.69(9) 31_545 7
Zn1B Pr2 As2 127.31(9) 7_455 7
As2 Pr2 As2 180.00(2) 31_445 7
Zn1B Pr2 As2 59.28(19) 31 31
Zn1B Pr2 As2 120.72(19) 7_445 31
Zn1B Pr2 As2 127.31(9) 31_445 31
Zn1B Pr2 As2 52.69(9) 7 31
Zn1B Pr2 As2 127.31(9) 31_545 31
Zn1B Pr2 As2 52.69(9) 7_455 31
As2 Pr2 As2 89.530(18) 31_445 31
As2 Pr2 As2 90.470(19) 7 31
Zn1B Pr2 As2 120.72(19) 31 7_445
Zn1B Pr2 As2 59.28(19) 7_445 7_445
Zn1B Pr2 As2 52.69(9) 31_445 7_445
Zn1B Pr2 As2 127.31(9) 7 7_445
Zn1B Pr2 As2 52.69(9) 31_545 7_445
Zn1B Pr2 As2 127.31(9) 7_455 7_445
As2 Pr2 As2 90.470(18) 31_445 7_445
As2 Pr2 As2 89.530(18) 7 7_445
As2 Pr2 As2 180.0 31 7_445
Zn1B Pr2 As2 127.31(9) 31 31_545
Zn1B Pr2 As2 52.69(9) 7_445 31_545
Zn1B Pr2 As2 127.31(9) 31_445 31_545
Zn1B Pr2 As2 52.69(9) 7 31_545
Zn1B Pr2 As2 59.28(19) 31_545 31_545
Zn1B Pr2 As2 120.72(19) 7_455 31_545
As2 Pr2 As2 89.530(18) 31_445 31_545
As2 Pr2 As2 90.470(18) 7 31_545
As2 Pr2 As2 89.530(18) 31 31_545
As2 Pr2 As2 90.470(18) 7_445 31_545
Zn1B Pr2 As2 52.69(9) 31 7_455
Zn1B Pr2 As2 127.31(9) 7_445 7_455
Zn1B Pr2 As2 52.69(9) 31_445 7_455
Zn1B Pr2 As2 127.31(9) 7 7_455
Zn1B Pr2 As2 120.72(19) 31_545 7_455
Zn1B Pr2 As2 59.28(19) 7_455 7_455
As2 Pr2 As2 90.470(18) 31_445 7_455
As2 Pr2 As2 89.530(18) 7 7_455
As2 Pr2 As2 90.470(18) 31 7_455
As2 Pr2 As2 89.530(18) 7_445 7_455
As2 Pr2 As2 180.00(2) 31_545 7_455
As3 Pr3 As3 180.00(2) 25 13_444
As3 Pr3 As3 88.750(17) 25 25_445
As3 Pr3 As3 91.250(17) 13_444 25_445
As3 Pr3 As3 91.250(17) 25 13_554
As3 Pr3 As3 88.750(17) 13_444 13_554
As3 Pr3 As3 180.00(2) 25_445 13_554
As3 Pr3 As3 91.250(17) 25 13_544
As3 Pr3 As3 88.750(17) 13_444 13_544
As3 Pr3 As3 91.250(17) 25_445 13_544
As3 Pr3 As3 88.750(17) 13_554 13_544
As3 Pr3 As3 88.750(17) 25 25_455
As3 Pr3 As3 91.250(17) 13_444 25_455
As3 Pr3 As3 88.750(17) 25_445 25_455
As3 Pr3 As3 91.250(17) 13_554 25_455
As3 Pr3 As3 180.00(2) 13_544 25_455
Zn1B Zn1A As2 75.68(3) . 25
Zn1B Zn1A As2 75.68(3) . 25_445
As2 Zn1A As2 114.10(3) 25 25_445
Zn1B Zn1A As2 75.68(3) . 25_455
As2 Zn1A As2 114.09(3) 25 25_455
As2 Zn1A As2 114.09(3) 25_445 25_455
Zn1B Zn1A As1 180.0 . .
As2 Zn1A As1 104.32(3) 25 .
As2 Zn1A As1 104.32(3) 25_445 .
As2 Zn1A As1 104.32(3) 25_455 .
Zn1B Zn1A Zn2 128.19(3) . 25_445
As2 Zn1A Zn2 122.26(2) 25 25_445
As2 Zn1A Zn2 52.51(2) 25_445 25_445
As2 Zn1A Zn2 122.25(2) 25_455 25_445
As1 Zn1A Zn2 51.81(3) . 25_445
Zn1B Zn1A Zn2 128.19(3) . 25
As2 Zn1A Zn2 52.51(2) 25 25
As2 Zn1A Zn2 122.26(2) 25_445 25
As2 Zn1A Zn2 122.25(2) 25_455 25
As1 Zn1A Zn2 51.81(3) . 25
Zn2 Zn1A Zn2 85.79(4) 25_445 25
Zn1B Zn1A Zn2 128.19(3) . 25_455
As2 Zn1A Zn2 122.25(2) 25 25_455
As2 Zn1A Zn2 122.25(2) 25_445 25_455
As2 Zn1A Zn2 52.51(2) 25_455 25_455
As1 Zn1A Zn2 51.81(3) . 25_455
Zn2 Zn1A Zn2 85.79(4) 25_445 25_455
Zn2 Zn1A Zn2 85.79(4) 25 25_455
Zn1B Zn1A Pr2 45.846(17) . 13_554
As2 Zn1A Pr2 58.68(2) 25 13_554
As2 Zn1A Pr2 121.53(5) 25_445 13_554
As2 Zn1A Pr2 58.68(2) 25_455 13_554
As1 Zn1A Pr2 134.154(17) . 13_554
Zn2 Zn1A Pr2 174.04(4) 25_445 13_554
Zn2 Zn1A Pr2 98.552(15) 25 13_554
Zn2 Zn1A Pr2 98.552(15) 25_455 13_554
Zn1B Zn1A Pr2 45.846(17) . 13_444
As2 Zn1A Pr2 121.53(5) 25 13_444
As2 Zn1A Pr2 58.68(2) 25_445 13_444
As2 Zn1A Pr2 58.68(2) 25_455 13_444
As1 Zn1A Pr2 134.154(17) . 13_444
Zn2 Zn1A Pr2 98.552(15) 25_445 13_444
Zn2 Zn1A Pr2 174.04(4) 25 13_444
Zn2 Zn1A Pr2 98.552(15) 25_455 13_444
Pr2 Zn1A Pr2 76.83(3) 13_554 13_444
Zn1B Zn1A Pr2 45.846(17) . 13_544
As2 Zn1A Pr2 58.68(2) 25 13_544
As2 Zn1A Pr2 58.68(2) 25_445 13_544
As2 Zn1A Pr2 121.53(5) 25_455 13_544
As1 Zn1A Pr2 134.154(17) . 13_544
Zn2 Zn1A Pr2 98.552(15) 25_445 13_544
Zn2 Zn1A Pr2 98.552(15) 25 13_544
Zn2 Zn1A Pr2 174.04(4) 25_455 13_544
Pr2 Zn1A Pr2 76.83(3) 13_554 13_544
Pr2 Zn1A Pr2 76.83(3) 13_444 13_544
Zn1A Zn1B As2 74.5(2) . 25_445
Zn1A Zn1B As2 74.5(2) . 25
As2 Zn1B As2 113.14(18) 25_445 25
Zn1A Zn1B As2 74.5(2) . 25_455
As2 Zn1B As2 113.14(18) 25_445 25_455
As2 Zn1B As2 113.14(18) 25 25_455
Zn1A Zn1B Pr2 113.68(19) . 13_554
As2 Zn1B Pr2 171.8(4) 25_445 13_554
As2 Zn1B Pr2 70.49(3) 25 13_554
As2 Zn1B Pr2 70.49(3) 25_455 13_554
Zn1A Zn1B Pr2 113.68(19) . 13_444
As2 Zn1B Pr2 70.49(3) 25_445 13_444
As2 Zn1B Pr2 171.8(4) 25 13_444
As2 Zn1B Pr2 70.49(3) 25_455 13_444
Pr2 Zn1B Pr2 105.0(2) 13_554 13_444
Zn1A Zn1B Pr2 113.68(19) . 13_544
As2 Zn1B Pr2 70.49(3) 25_445 13_544
As2 Zn1B Pr2 70.49(3) 25 13_544
As2 Zn1B Pr2 171.8(4) 25_455 13_544
Pr2 Zn1B Pr2 105.0(2) 13_554 13_544
Pr2 Zn1B Pr2 105.0(2) 13_444 13_544
Zn1A Zn1B As2 180.0 . .
As2 Zn1B As2 105.5(2) 25_445 .
As2 Zn1B As2 105.5(2) 25 .
As2 Zn1B As2 105.5(2) 25_455 .
Pr2 Zn1B As2 66.32(19) 13_554 .
Pr2 Zn1B As2 66.32(19) 13_444 .
Pr2 Zn1B As2 66.32(19) 13_544 .
As2 Zn2 As1 109.15(3) . 25
As2 Zn2 As1 109.15(3) . 25_445
As1 Zn2 As1 109.79(2) 25 25_445
As2 Zn2 As1 109.15(3) . 25_455
As1 Zn2 As1 109.79(2) 25 25_455
As1 Zn2 As1 109.79(2) 25_445 25_455
As2 Zn2 Zn1A 51.81(3) . 25_445
As1 Zn2 Zn1A 125.036(15) 25 25_445
As1 Zn2 Zn1A 57.34(3) 25_445 25_445
As1 Zn2 Zn1A 125.035(15) 25_455 25_445
As2 Zn2 Zn1A 51.81(3) . 25
As1 Zn2 Zn1A 57.34(3) 25 25
As1 Zn2 Zn1A 125.036(15) 25_445 25
As1 Zn2 Zn1A 125.035(14) 25_455 25
Zn1A Zn2 Zn1A 85.79(4) 25_445 25
As2 Zn2 Zn1A 51.81(3) . 25_455
As1 Zn2 Zn1A 125.035(14) 25 25_455
As1 Zn2 Zn1A 125.035(15) 25_445 25_455
As1 Zn2 Zn1A 57.34(3) 25_455 25_455
Zn1A Zn2 Zn1A 85.79(4) 25_445 25_455
Zn1A Zn2 Zn1A 85.79(4) 25 25_455
As2 Zn2 Pr1 137.903(13) . 31
As1 Zn2 Pr1 55.937(16) 25 31
As1 Zn2 Pr1 112.94(4) 25_445 31
As1 Zn2 Pr1 55.938(16) 25_455 31
Zn1A Zn2 Pr1 170.29(3) 25_445 31
Zn1A Zn2 Pr1 101.263(19) 25 31
Zn1A Zn2 Pr1 101.263(19) 25_455 31
As2 Zn2 Pr1 137.903(13) . 31_445
As1 Zn2 Pr1 112.94(4) 25 31_445
As1 Zn2 Pr1 55.937(16) 25_445 31_445
As1 Zn2 Pr1 55.938(16) 25_455 31_445
Zn1A Zn2 Pr1 101.263(19) 25_445 31_445
Zn1A Zn2 Pr1 170.29(3) 25 31_445
Zn1A Zn2 Pr1 101.263(19) 25_455 31_445
Pr1 Zn2 Pr1 70.98(2) 31 31_445
As2 Zn2 Pr1 137.902(13) . 31_545
As1 Zn2 Pr1 55.938(16) 25 31_545
As1 Zn2 Pr1 55.938(16) 25_445 31_545
As1 Zn2 Pr1 112.94(4) 25_455 31_545
Zn1A Zn2 Pr1 101.263(19) 25_445 31_545
Zn1A Zn2 Pr1 101.263(19) 25 31_545
Zn1A Zn2 Pr1 170.29(3) 25_455 31_545
Pr1 Zn2 Pr1 70.98(2) 31 31_545
Pr1 Zn2 Pr1 70.98(2) 31_445 31_545
Zn2 As1 Zn2 109.79(2) 25 25_445
Zn2 As1 Zn2 109.78(2) 25 25_455
Zn2 As1 Zn2 109.78(2) 25_445 25_455
Zn2 As1 Zn1A 70.84(3) 25 .
Zn2 As1 Zn1A 70.84(3) 25_445 .
Zn2 As1 Zn1A 70.84(3) 25_455 .
Zn2 As1 Pr1 161.94(3) 25 13_444
Zn2 As1 Pr1 79.768(17) 25_445 13_444
Zn2 As1 Pr1 79.769(17) 25_455 13_444
Zn1A As1 Pr1 127.221(13) . 13_444
Zn2 As1 Pr1 79.768(17) 25 13_554
Zn2 As1 Pr1 161.94(3) 25_445 13_554
Zn2 As1 Pr1 79.769(17) 25_455 13_554
Zn1A As1 Pr1 127.221(13) . 13_554
Pr1 As1 Pr1 87.201(19) 13_444 13_554
Zn2 As1 Pr1 79.769(17) 25 13_544
Zn2 As1 Pr1 79.769(17) 25_445 13_544
Zn2 As1 Pr1 161.94(3) 25_455 13_544
Zn1A As1 Pr1 127.220(13) . 13_544
Pr1 As1 Pr1 87.201(19) 13_444 13_544
Pr1 As1 Pr1 87.201(19) 13_554 13_544
Zn1A As2 Zn1A 114.10(3) 25 25_445
Zn1A As2 Zn1A 114.10(3) 25 25_455
Zn1A As2 Zn1A 114.10(3) 25_445 25_455
Zn1A As2 Zn1B 122.20(3) 25 25_445
Zn1A As2 Zn1B 29.8(2) 25_445 25_445
Zn1A As2 Zn1B 122.20(3) 25_455 25_445
Zn1A As2 Zn1B 29.8(2) 25 25
Zn1A As2 Zn1B 122.20(3) 25_445 25
Zn1A As2 Zn1B 122.20(3) 25_455 25
Zn1B As2 Zn1B 113.15(18) 25_445 25
Zn1A As2 Zn1B 122.20(3) 25 25_455
Zn1A As2 Zn1B 122.20(3) 25_445 25_455
Zn1A As2 Zn1B 29.8(2) 25_455 25_455
Zn1B As2 Zn1B 113.15(18) 25_445 25_455
Zn1B As2 Zn1B 113.15(18) 25 25_455
Zn1A As2 Zn2 75.68(3) 25 .
Zn1A As2 Zn2 75.68(3) 25_445 .
Zn1A As2 Zn2 75.68(3) 25_455 .
Zn1B As2 Zn2 105.5(2) 25_445 .
Zn1B As2 Zn2 105.5(2) 25 .
Zn1B As2 Zn2 105.5(2) 25_455 .
Zn1A As2 Zn1B 104.32(3) 25 .
Zn1A As2 Zn1B 104.32(3) 25_445 .
Zn1A As2 Zn1B 104.32(3) 25_455 .
Zn1B As2 Zn1B 74.5(2) 25_445 .
Zn1B As2 Zn1B 74.5(2) 25 .
Zn1B As2 Zn1B 74.5(2) 25_455 .
Zn2 As2 Zn1B 180.0 . .
Zn1A As2 Pr2 158.72(4) 25 13_444
Zn1A As2 Pr2 75.52(2) 25_445 13_444
Zn1A As2 Pr2 75.52(2) 25_455 13_444
Zn1B As2 Pr2 56.82(12) 25_445 13_444
Zn1B As2 Pr2 128.9(2) 25 13_444
Zn1B As2 Pr2 56.82(12) 25_455 13_444
Zn2 As2 Pr2 125.596(13) . 13_444
Zn1B As2 Pr2 54.404(13) . 13_444
Zn1A As2 Pr2 75.52(2) 25 13_554
Zn1A As2 Pr2 158.72(4) 25_445 13_554
Zn1A As2 Pr2 75.52(2) 25_455 13_554
Zn1B As2 Pr2 128.9(2) 25_445 13_554
Zn1B As2 Pr2 56.82(12) 25 13_554
Zn1B As2 Pr2 56.82(12) 25_455 13_554
Zn2 As2 Pr2 125.596(13) . 13_554
Zn1B As2 Pr2 54.404(13) . 13_554
Pr2 As2 Pr2 89.530(18) 13_444 13_554
Zn1A As2 Pr2 75.52(2) 25 13_544
Zn1A As2 Pr2 75.52(2) 25_445 13_544
Zn1A As2 Pr2 158.72(4) 25_455 13_544
Zn1B As2 Pr2 56.82(12) 25_445 13_544
Zn1B As2 Pr2 56.82(12) 25 13_544
Zn1B As2 Pr2 128.9(2) 25_455 13_544
Zn2 As2 Pr2 125.596(13) . 13_544
Zn1B As2 Pr2 54.404(13) . 13_544
Pr2 As2 Pr2 89.530(18) 13_444 13_544
Pr2 As2 Pr2 89.530(18) 13_554 13_544
Pr1 As3 Pr1 90.187(18) 31_445 31
Pr1 As3 Pr1 90.186(19) 31_445 31_545
Pr1 As3 Pr1 90.186(19) 31 31_545
Pr1 As3 Pr3 178.99(2) 31_445 7
Pr1 As3 Pr3 90.526(10) 31 7
Pr1 As3 Pr3 90.527(10) 31_545 7
Pr1 As3 Pr3 90.526(10) 31_445 7_445
Pr1 As3 Pr3 178.99(2) 31 7_445
Pr1 As3 Pr3 90.527(10) 31_545 7_445
Pr3 As3 Pr3 88.752(17) 7 7_445
Pr1 As3 Pr3 90.527(10) 31_445 7_455
Pr1 As3 Pr3 90.527(10) 31 7_455
Pr1 As3 Pr3 178.99(2) 31_545 7_455
Pr3 As3 Pr3 88.752(17) 7 7_455
Pr3 As3 Pr3 88.752(17) 7_445 7_455
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pr1 As3 2.9698(6) 31_445
Pr1 As3 2.9698(6) 31
Pr1 As3 2.9698(6) 31_545
Pr1 As1 3.0500(6) 7
Pr1 As1 3.0500(6) 7_445
Pr1 As1 3.0501(6) 7_455
Pr1 Zn2 3.6227(9) 31
Pr1 Zn2 3.6227(9) 31_445
Pr1 Zn2 3.6227(9) 31_545
Pr2 Zn1B 2.652(4) 31
Pr2 Zn1B 2.652(4) 7_445
Pr2 Zn1B 2.652(4) 31_445
Pr2 Zn1B 2.652(4) 7
Pr2 Zn1B 2.652(4) 31_545
Pr2 Zn1B 2.652(4) 7_455
Pr2 As2 2.9869(6) 31_445
Pr2 As2 2.9869(6) 7
Pr2 As2 2.9869(6) 31
Pr2 As2 2.9869(6) 7_445
Pr2 As2 2.9869(6) 31_545
Pr2 As2 2.9869(6) 7_455
Pr3 As3 3.0076(5) 25
Pr3 As3 3.0076(5) 13_444
Pr3 As3 3.0076(5) 25_445
Pr3 As3 3.0076(5) 13_554
Pr3 As3 3.0076(5) 13_544
Pr3 As3 3.0076(5) 25_455
Zn1A Zn1B 1.293(10) .
Zn1A As2 2.5066(6) 25
Zn1A As2 2.5066(5) 25_445
Zn1A As2 2.5066(5) 25_455
Zn1A As1 2.7542(16) .
Zn1A Zn2 3.0901(11) 25_445
Zn1A Zn2 3.0901(11) 25
Zn1A Zn2 3.0901(11) 25_455
Zn1A Pr2 3.3851(10) 13_554
Zn1A Pr2 3.3851(10) 13_444
Zn1A Pr2 3.3851(10) 13_544
Zn1B As2 2.520(3) 25_445
Zn1B As2 2.520(3) 25
Zn1B As2 2.520(3) 25_455
Zn1B Pr2 2.652(4) 13_554
Zn1B Pr2 2.652(4) 13_444
Zn1B Pr2 2.652(4) 13_544
Zn1B As2 2.804(10) .
Zn2 As2 2.5303(12) .
Zn2 As1 2.5711(5) 25
Zn2 As1 2.5711(5) 25_445
Zn2 As1 2.5711(5) 25_455
Zn2 Zn1A 3.0901(11) 25_445
Zn2 Zn1A 3.0901(11) 25
Zn2 Zn1A 3.0902(11) 25_455
Zn2 Pr1 3.6229(9) 31
Zn2 Pr1 3.6229(9) 31_445
Zn2 Pr1 3.6229(9) 31_545
As1 Zn2 2.5711(5) 25
As1 Zn2 2.5711(5) 25_445
As1 Zn2 2.5711(5) 25_455
As1 Pr1 3.0500(6) 13_444
As1 Pr1 3.0500(6) 13_554
As1 Pr1 3.0500(6) 13_544
As2 Zn1A 2.5066(6) 25
As2 Zn1A 2.5066(6) 25_445
As2 Zn1A 2.5066(5) 25_455
As2 Zn1B 2.520(3) 25_445
As2 Zn1B 2.520(3) 25
As2 Zn1B 2.520(3) 25_455
As2 Pr2 2.9869(6) 13_444
As2 Pr2 2.9869(6) 13_554
As2 Pr2 2.9869(6) 13_544
As3 Pr1 2.9698(6) 31_445
As3 Pr1 2.9698(6) 31
As3 Pr1 2.9698(6) 31_545
As3 Pr3 3.0075(5) 7
As3 Pr3 3.0075(5) 7_445
As3 Pr3 3.0075(5) 7_455
