#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:44:31 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179202 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/37/4313790.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_4313790
loop_
_publ_author_name
'Kwasi Mitchell'
'Fu Qiang Huang'
'Adam D. McFarland'
'Christy L. Haynes'
'Rebecca C. Somers'
'Richard P. Van Duyne'
'James A. Ibers'
_publ_section_title
;
 The CsLnMSe3 Semiconductors (Ln = Rare-Earth Element, Y; M = Zn, Cd, Hg)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4109
_journal_page_last               4116
_journal_paper_doi               10.1021/ic020733f
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'Cd Cs Pr Se3'
_chemical_formula_weight         623.10
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           63
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   4.3556(9)
_cell_length_b                   15.747(3)
_cell_length_c                   11.348(3)
_cell_measurement_temperature    153(2)
_cell_volume                     778.3(3)
_computing_cell_refinement       'SMART version 5.054 (Bruker, 2000)'
_computing_data_collection       'SMART version 5.054 (Bruker, 2000)'
_computing_data_reduction        'SAINT-Plus version 6.22 (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker Smart 1000 CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_av_sigmaI/netI    0.0309
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3416
_diffrn_reflns_theta_full        28.64
_diffrn_reflns_theta_max         28.64
_diffrn_reflns_theta_min         2.59
_diffrn_standards_decay_%        <2
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    27.440
_exptl_absorpt_correction_T_max  0.55638
_exptl_absorpt_correction_T_min  0.16567
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'faces indexed'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    5.318
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.022
_refine_diff_density_max         0.969
_refine_diff_density_min         -2.683
_refine_diff_density_rms         0.400
_refine_ls_extinction_coef       0.0067(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   0.989
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     24
_refine_ls_number_reflns         576
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.989
_refine_ls_R_factor_all          0.0289
_refine_ls_R_factor_gt           0.0235
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; calc
  [1.00000+0.00000exp(0.00(sinθ/λ)²)]/
    [σ²(Fo²)+0.0000+0.0000*P+(0.0400P)²+0.0000sinθ/λ]
  where P = 1.00000Fo² + 0.00000Fc²
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0570
_refine_ls_wR_factor_ref         0.0597
_reflns_number_gt                513
_reflns_number_total             576
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic020733f_03.cif
_cod_data_source_block           CsPrCdSe3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               4313790
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z-1/2'
'x, -y, z-1/2'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z-1/2'
'x+1/2, -y+1/2, z-1/2'
'-x+1/2, y+1/2, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pr1 Pr 0.0000 0.0000 0.0000 0.00903(18) Uani 1 4 d S . .
Cs1 Cs 0.0000 0.74229(4) 0.2500 0.0169(2) Uani 1 4 d S . .
Cd1 Cd 0.0000 0.46007(4) 0.2500 0.0103(2) Uani 1 4 d S . .
Se2 Se 0.0000 0.06055(6) 0.2500 0.0090(2) Uani 1 4 d S . .
Se1 Se 0.0000 0.37708(4) 0.05234(6) 0.0102(2) Uani 1 2 d S . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 '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
_geom_angle_publ_flag
Se1 Pr1 Se1 180.00(3) 13 5_445 ?
Se1 Pr1 Se1 94.17(2) 13 13_455 ?
Se1 Pr1 Se1 85.83(2) 5_445 13_455 ?
Se1 Pr1 Se1 85.83(2) 13 5_545 ?
Se1 Pr1 Se1 94.17(2) 5_445 5_545 ?
Se1 Pr1 Se1 180.00(3) 13_455 5_545 ?
Se1 Pr1 Se2 88.967(19) 13 . ?
Se1 Pr1 Se2 91.033(19) 5_445 . ?
Se1 Pr1 Se2 88.967(19) 13_455 . ?
Se1 Pr1 Se2 91.033(19) 5_545 . ?
Se1 Pr1 Se2 91.033(19) 13 9 ?
Se1 Pr1 Se2 88.967(19) 5_445 9 ?
Se1 Pr1 Se2 91.033(19) 13_455 9 ?
Se1 Pr1 Se2 88.967(19) 5_545 9 ?
Se2 Pr1 Se2 180.0 . 9 ?
Se1 Pr1 Cd1 80.185(17) 13 5_545 ?
Se1 Pr1 Cd1 99.815(17) 5_445 5_545 ?
Se1 Pr1 Cd1 135.072(15) 13_455 5_545 ?
Se1 Pr1 Cd1 44.928(15) 5_545 5_545 ?
Se2 Pr1 Cd1 46.735(15) . 5_545 ?
Se2 Pr1 Cd1 133.265(15) 9 5_545 ?
Se1 Pr1 Cd1 99.815(17) 13 13_455 ?
Se1 Pr1 Cd1 80.185(17) 5_445 13_455 ?
Se1 Pr1 Cd1 44.928(15) 13_455 13_455 ?
Se1 Pr1 Cd1 135.072(15) 5_545 13_455 ?
Se2 Pr1 Cd1 133.265(15) . 13_455 ?
Se2 Pr1 Cd1 46.735(15) 9 13_455 ?
Cd1 Pr1 Cd1 180.00(2) 5_545 13_455 ?
Se1 Pr1 Cd1 44.928(15) 13 13 ?
Se1 Pr1 Cd1 135.072(15) 5_445 13 ?
Se1 Pr1 Cd1 99.815(17) 13_455 13 ?
Se1 Pr1 Cd1 80.185(18) 5_545 13 ?
Se2 Pr1 Cd1 133.265(15) . 13 ?
Se2 Pr1 Cd1 46.735(15) 9 13 ?
Cd1 Pr1 Cd1 106.298(16) 5_545 13 ?
Cd1 Pr1 Cd1 73.702(16) 13_455 13 ?
Se1 Pr1 Cd1 135.072(15) 13 5_445 ?
Se1 Pr1 Cd1 44.928(15) 5_445 5_445 ?
Se1 Pr1 Cd1 80.185(18) 13_455 5_445 ?
Se1 Pr1 Cd1 99.815(17) 5_545 5_445 ?
Se2 Pr1 Cd1 46.735(15) . 5_445 ?
Se2 Pr1 Cd1 133.265(15) 9 5_445 ?
Cd1 Pr1 Cd1 73.702(16) 5_545 5_445 ?
Cd1 Pr1 Cd1 106.298(16) 13_455 5_445 ?
Cd1 Pr1 Cd1 180.00(2) 13 5_445 ?
Se1 Pr1 Cs1 130.387(13) 13 1_545 ?
Se1 Pr1 Cs1 49.613(13) 5_445 1_545 ?
Se1 Pr1 Cs1 130.387(13) 13_455 1_545 ?
Se1 Pr1 Cs1 49.613(13) 5_545 1_545 ?
Se2 Pr1 Cs1 73.62(2) . 1_545 ?
Se2 Pr1 Cs1 106.38(2) 9 1_545 ?
Cd1 Pr1 Cs1 53.876(12) 5_545 1_545 ?
Cd1 Pr1 Cs1 126.124(12) 13_455 1_545 ?
Cd1 Pr1 Cs1 126.124(12) 13 1_545 ?
Cd1 Pr1 Cs1 53.876(12) 5_445 1_545 ?
Se1 Pr1 Cs1 49.613(13) 13 9_565 ?
Se1 Pr1 Cs1 130.387(13) 5_445 9_565 ?
Se1 Pr1 Cs1 49.613(13) 13_455 9_565 ?
Se1 Pr1 Cs1 130.387(13) 5_545 9_565 ?
Se2 Pr1 Cs1 106.38(2) . 9_565 ?
Se2 Pr1 Cs1 73.62(2) 9 9_565 ?
Cd1 Pr1 Cs1 126.124(12) 5_545 9_565 ?
Cd1 Pr1 Cs1 53.876(12) 13_455 9_565 ?
Cd1 Pr1 Cs1 53.876(12) 13 9_565 ?
Cd1 Pr1 Cs1 126.124(12) 5_445 9_565 ?
Cs1 Pr1 Cs1 180.000(8) 1_545 9_565 ?
Se2 Cs1 Se2 74.54(3) 5_455 5 ?
Se2 Cs1 Se1 142.750(13) 5_455 14_556 ?
Se2 Cs1 Se1 95.622(17) 5 14_556 ?
Se2 Cs1 Se1 95.622(17) 5_455 14_456 ?
Se2 Cs1 Se1 142.750(14) 5 14_456 ?
Se1 Cs1 Se1 70.39(2) 14_556 14_456 ?
Se2 Cs1 Se1 95.622(17) 5_455 5_455 ?
Se2 Cs1 Se1 142.750(13) 5 5_455 ?
Se1 Cs1 Se1 111.65(3) 14_556 5_455 ?
Se1 Cs1 Se1 72.82(2) 14_456 5_455 ?
Se2 Cs1 Se1 142.750(13) 5_455 5 ?
Se2 Cs1 Se1 95.622(17) 5 5 ?
Se1 Cs1 Se1 72.82(2) 14_556 5 ?
Se1 Cs1 Se1 111.65(3) 14_456 5 ?
Se1 Cs1 Se1 70.39(2) 5_455 5 ?
Se2 Cs1 Se1 67.521(13) 5_455 9_565 ?
Se2 Cs1 Se1 67.521(13) 5 9_565 ?
Se1 Cs1 Se1 142.228(11) 14_556 9_565 ?
Se1 Cs1 Se1 142.228(11) 14_456 9_565 ?
Se1 Cs1 Se1 75.481(19) 5_455 9_565 ?
Se1 Cs1 Se1 75.481(19) 5 9_565 ?
Se2 Cs1 Se1 67.521(13) 5_455 2_565 ?
Se2 Cs1 Se1 67.521(13) 5 2_565 ?
Se1 Cs1 Se1 75.481(19) 14_556 2_565 ?
Se1 Cs1 Se1 75.481(19) 14_456 2_565 ?
Se1 Cs1 Se1 142.228(11) 5_455 2_565 ?
Se1 Cs1 Se1 142.228(11) 5 2_565 ?
Se1 Cs1 Se1 122.57(3) 9_565 2_565 ?
Se2 Cs1 Cd1 175.147(15) 5_455 5 ?
Se2 Cs1 Cd1 110.312(19) 5 5 ?
Se1 Cs1 Cd1 38.452(13) 14_556 5 ?
Se1 Cs1 Cd1 80.492(19) 14_456 5 ?
Se1 Cs1 Cd1 80.492(19) 5_455 5 ?
Se1 Cs1 Cd1 38.452(13) 5 5 ?
Se1 Cs1 Cd1 113.928(12) 9_565 5 ?
Se1 Cs1 Cd1 113.928(12) 2_565 5 ?
Se2 Cs1 Cd1 110.312(19) 5_455 5_455 ?
Se2 Cs1 Cd1 175.147(15) 5 5_455 ?
Se1 Cs1 Cd1 80.492(19) 14_556 5_455 ?
Se1 Cs1 Cd1 38.452(13) 14_456 5_455 ?
Se1 Cs1 Cd1 38.452(13) 5_455 5_455 ?
Se1 Cs1 Cd1 80.492(19) 5 5_455 ?
Se1 Cs1 Cd1 113.928(12) 9_565 5_455 ?
Se1 Cs1 Cd1 113.928(12) 2_565 5_455 ?
Cd1 Cs1 Cd1 64.84(2) 5 5_455 ?
Se2 Cs1 Cs1 52.729(14) 5_455 1_455 ?
Se2 Cs1 Cs1 127.271(14) 5 1_455 ?
Se1 Cs1 Cs1 125.193(10) 14_556 1_455 ?
Se1 Cs1 Cs1 54.807(10) 14_456 1_455 ?
Se1 Cs1 Cs1 54.807(10) 5_455 1_455 ?
Se1 Cs1 Cs1 125.193(10) 5 1_455 ?
Se1 Cs1 Cs1 90.0 9_565 1_455 ?
Se1 Cs1 Cs1 90.0 2_565 1_455 ?
Cd1 Cs1 Cs1 122.418(11) 5 1_455 ?
Cd1 Cs1 Cs1 57.582(11) 5_455 1_455 ?
Se2 Cs1 Cs1 127.271(14) 5_455 1_655 ?
Se2 Cs1 Cs1 52.729(14) 5 1_655 ?
Se1 Cs1 Cs1 54.807(10) 14_556 1_655 ?
Se1 Cs1 Cs1 125.193(10) 14_456 1_655 ?
Se1 Cs1 Cs1 125.193(10) 5_455 1_655 ?
Se1 Cs1 Cs1 54.807(10) 5 1_655 ?
Se1 Cs1 Cs1 90.0 9_565 1_655 ?
Se1 Cs1 Cs1 90.0 2_565 1_655 ?
Cd1 Cs1 Cs1 57.582(11) 5 1_655 ?
Cd1 Cs1 Cs1 122.418(10) 5_455 1_655 ?
Cs1 Cs1 Cs1 180.00(3) 1_455 1_655 ?
Se1 Cd1 Se1 119.55(4) . 10_556 ?
Se1 Cd1 Se2 107.211(12) . 5 ?
Se1 Cd1 Se2 107.211(12) 10_556 5 ?
Se1 Cd1 Se2 107.211(12) . 5_455 ?
Se1 Cd1 Se2 107.211(12) 10_556 5_455 ?
Se2 Cd1 Se2 108.00(4) 5 5_455 ?
Se1 Cd1 Pr1 139.658(14) . 6 ?
Se1 Cd1 Pr1 53.995(15) 10_556 6 ?
Se2 Cd1 Pr1 54.057(9) 5 6 ?
Se2 Cd1 Pr1 112.546(19) 5_455 6 ?
Se1 Cd1 Pr1 53.995(14) . 5_455 ?
Se1 Cd1 Pr1 139.658(14) 10_556 5_455 ?
Se2 Cd1 Pr1 112.546(19) 5 5_455 ?
Se2 Cd1 Pr1 54.057(9) 5_455 5_455 ?
Pr1 Cd1 Pr1 160.06(2) 6 5_455 ?
Se1 Cd1 Pr1 139.658(14) . 6_455 ?
Se1 Cd1 Pr1 53.995(14) 10_556 6_455 ?
Se2 Cd1 Pr1 112.546(19) 5 6_455 ?
Se2 Cd1 Pr1 54.057(9) 5_455 6_455 ?
Pr1 Cd1 Pr1 73.702(16) 6 6_455 ?
Pr1 Cd1 Pr1 102.748(17) 5_455 6_455 ?
Se1 Cd1 Pr1 53.995(15) . 5 ?
Se1 Cd1 Pr1 139.658(14) 10_556 5 ?
Se2 Cd1 Pr1 54.057(9) 5 5 ?
Se2 Cd1 Pr1 112.546(19) 5_455 5 ?
Pr1 Cd1 Pr1 102.748(17) 6 5 ?
Pr1 Cd1 Pr1 73.702(16) 5_455 5 ?
Pr1 Cd1 Pr1 160.06(2) 6_455 5 ?
Se1 Cd1 Cs1 64.851(18) . 5_445 ?
Se1 Cd1 Cs1 64.851(18) 10_556 5_445 ?
Se2 Cd1 Cs1 158.42(2) 5 5_445 ?
Se2 Cd1 Cs1 93.58(2) 5_455 5_445 ?
Pr1 Cd1 Cs1 117.884(13) 6 5_445 ?
Pr1 Cd1 Cs1 79.902(11) 5_455 5_445 ?
Pr1 Cd1 Cs1 79.902(11) 6_455 5_445 ?
Pr1 Cd1 Cs1 117.884(13) 5 5_445 ?
Se1 Cd1 Cs1 64.851(18) . 5_545 ?
Se1 Cd1 Cs1 64.851(18) 10_556 5_545 ?
Se2 Cd1 Cs1 93.58(2) 5 5_545 ?
Se2 Cd1 Cs1 158.42(2) 5_455 5_545 ?
Pr1 Cd1 Cs1 79.902(11) 6 5_545 ?
Pr1 Cd1 Cs1 117.884(14) 5_455 5_545 ?
Pr1 Cd1 Cs1 117.884(13) 6_455 5_545 ?
Pr1 Cd1 Cs1 79.902(11) 5 5_545 ?
Cs1 Cd1 Cs1 64.84(2) 5_445 5_545 ?
Se1 Cd1 Cs1 120.23(2) . . ?
Se1 Cd1 Cs1 120.23(2) 10_556 . ?
Se2 Cd1 Cs1 54.00(2) 5 . ?
Se2 Cd1 Cs1 54.00(2) 5_455 . ?
Pr1 Cd1 Cs1 80.028(11) 6 . ?
Pr1 Cd1 Cs1 80.029(11) 5_455 . ?
Pr1 Cd1 Cs1 80.028(11) 6_455 . ?
Pr1 Cd1 Cs1 80.028(11) 5 . ?
Cs1 Cd1 Cs1 147.582(11) 5_445 . ?
Cs1 Cd1 Cs1 147.582(11) 5_545 . ?
Cd1 Se2 Cd1 108.00(4) 5_445 5_545 ?
Cd1 Se2 Pr1 79.208(15) 5_445 . ?
Cd1 Se2 Pr1 79.208(15) 5_545 . ?
Cd1 Se2 Pr1 79.208(15) 5_445 2 ?
Cd1 Se2 Pr1 79.208(15) 5_545 2 ?
Pr1 Se2 Pr1 142.85(4) . 2 ?
Cd1 Se2 Cs1 163.27(3) 5_445 5_545 ?
Cd1 Se2 Cs1 88.73(2) 5_545 5_545 ?
Pr1 Se2 Cs1 104.685(13) . 5_545 ?
Pr1 Se2 Cs1 104.685(13) 2 5_545 ?
Cd1 Se2 Cs1 88.73(2) 5_445 5_445 ?
Cd1 Se2 Cs1 163.27(3) 5_545 5_445 ?
Pr1 Se2 Cs1 104.685(13) . 5_445 ?
Pr1 Se2 Cs1 104.685(13) 2 5_445 ?
Cs1 Se2 Cs1 74.54(3) 5_545 5_445 ?
Cd1 Se1 Pr1 81.076(19) . 5 ?
Cd1 Se1 Pr1 81.076(19) . 5_455 ?
Pr1 Se1 Pr1 94.17(2) 5 5_455 ?
Cd1 Se1 Cs1 76.70(2) . 5_545 ?
Pr1 Se1 Cs1 93.560(16) 5 5_545 ?
Pr1 Se1 Cs1 155.00(2) 5_455 5_545 ?
Cd1 Se1 Cs1 76.70(2) . 5_445 ?
Pr1 Se1 Cs1 155.00(2) 5 5_445 ?
Pr1 Se1 Cs1 93.560(16) 5_455 5_445 ?
Cs1 Se1 Cs1 70.39(2) 5_545 5_445 ?
Cd1 Se1 Cs1 178.49(3) . 9_565 ?
Pr1 Se1 Cs1 97.908(18) 5 9_565 ?
Pr1 Se1 Cs1 97.908(18) 5_455 9_565 ?
Cs1 Se1 Cs1 104.519(19) 5_545 9_565 ?
Cs1 Se1 Cs1 104.519(19) 5_445 9_565 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pr1 Se1 2.9736(6) 13 ?
Pr1 Se1 2.9736(6) 5_445 ?
Pr1 Se1 2.9736(6) 13_455 ?
Pr1 Se1 2.9736(6) 5_545 ?
Pr1 Se2 2.9928(7) . ?
Pr1 Se2 2.9928(7) 9 ?
Pr1 Cd1 3.6313(6) 5_545 ?
Pr1 Cd1 3.6313(6) 13_455 ?
Pr1 Cd1 3.6313(6) 13 ?
Pr1 Cd1 3.6313(6) 5_445 ?
Pr1 Cs1 4.9514(9) 1_545 ?
Pr1 Cs1 4.9514(9) 9_565 ?
Cs1 Se2 3.5962(11) 5_455 ?
Cs1 Se2 3.5962(11) 5 ?
Cs1 Se1 3.7787(8) 14_556 ?
Cs1 Se1 3.7787(8) 14_456 ?
Cs1 Se1 3.7787(8) 5_455 ?
Cs1 Se1 3.7787(8) 5 ?
Cs1 Se1 3.9120(10) 9_565 ?
Cs1 Se1 3.9120(10) 2_565 ?
Cs1 Cd1 4.0624(10) 5 ?
Cs1 Cd1 4.0624(10) 5_455 ?
Cs1 Cs1 4.3556(9) 1_455 ?
Cs1 Cs1 4.3556(9) 1_655 ?
Cd1 Se1 2.5959(8) . ?
Cd1 Se1 2.5959(8) 10_556 ?
Cd1 Se2 2.6919(8) 5 ?
Cd1 Se2 2.6919(8) 5_455 ?
Cd1 Pr1 3.6313(6) 6 ?
Cd1 Pr1 3.6313(6) 5_455 ?
Cd1 Pr1 3.6313(6) 6_455 ?
Cd1 Pr1 3.6313(6) 5 ?
Cd1 Cs1 4.0624(10) 5_445 ?
Cd1 Cs1 4.0624(10) 5_545 ?
Se2 Cd1 2.6919(8) 5_445 ?
Se2 Cd1 2.6919(8) 5_545 ?
Se2 Pr1 2.9928(7) 2 ?
Se2 Cs1 3.5962(11) 5_545 ?
Se2 Cs1 3.5962(11) 5_445 ?
Se1 Pr1 2.9736(6) 5 ?
Se1 Pr1 2.9736(6) 5_455 ?
Se1 Cs1 3.7787(8) 5_545 ?
Se1 Cs1 3.7787(8) 5_445 ?
Se1 Cs1 3.9120(10) 9_565 ?
