# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1577795'
_audit_update_record             
;
2017-10-02 deposited with the CCDC.
2017-11-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Bi11 Ca13.25 La0.75 Mn'
_chemical_formula_weight         2989.21

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.2871 2.4523 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           142
_space_group_name_H-M_alt        'I 41/a c d'
_space_group_name_Hall           '-I 4bd 2c'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+1/4, x+3/4, z+1/4'
'y+1/4, -x+1/4, z+3/4'
'-x+1/2, y, -z'
'x, -y, -z+1/2'
'y+1/4, x+3/4, -z+3/4'
'-y+1/4, -x+1/4, -z+1/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+3/4, x+5/4, z+3/4'
'y+3/4, -x+3/4, z+5/4'
'-x+1, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1'
'y+3/4, x+5/4, -z+5/4'
'-y+3/4, -x+3/4, -z+3/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-1/4, -x-3/4, -z-1/4'
'-y-1/4, x-1/4, -z-3/4'
'x-1/2, -y, z'
'-x, y, z-1/2'
'-y-1/4, -x-3/4, z-3/4'
'y-1/4, x-1/4, z-1/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y+1/4, -x-1/4, -z+1/4'
'-y+1/4, x+1/4, -z-1/4'
'x, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z'
'-y+1/4, -x-1/4, z-1/4'
'y+1/4, x+1/4, z+1/4'

_cell_length_a                   17.0504(14)
_cell_length_b                   17.0504(14)
_cell_length_c                   22.4927(19)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6539.0(12)
_cell_formula_units_Z            8
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    2707
_cell_measurement_theta_min      3.38
_cell_measurement_theta_max      29.84

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    6.073
_exptl_crystal_F_000             9967
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    62.363
_shelx_estimated_absorpt_T_min   0.028
_shelx_estimated_absorpt_T_max   0.071
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_max  0.4326
_exptl_absorpt_correction_T_min  0.1715
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18826
_diffrn_reflns_av_unetI/netI     0.0476
_diffrn_reflns_av_R_equivalents  0.0742
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.389
_diffrn_reflns_theta_max         30.116
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2413
_reflns_number_gt                2023
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0298P)²+19.9741P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.000048(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2413
_refine_ls_number_parameters     66
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0332
_refine_ls_wR_factor_ref         0.0761
_refine_ls_wR_factor_gt          0.0727
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ca1 Ca 0.04118(10) 0.07385(10) 0.17188(7) 0.0118(6) Uani 0.976(4) 1 d . . P . .
La1 La 0.04118(10) 0.07385(10) 0.17188(7) 0.0118(6) Uani 0.024(4) 1 d . . P . .
Ca2 Ca 0.02279(9) 0.37659(8) 0.00214(6) 0.0150(5) Uani 0.861(4) 1 d . . P . .
La2 La 0.02279(9) 0.37659(8) 0.00214(6) 0.0150(5) Uani 0.139(4) 1 d . . P . .
Ca3 Ca 0.35328(14) 0.0000 0.2500 0.0107(8) Uani 0.992(5) 2 d S T P . .
La3 La 0.35328(14) 0.0000 0.2500 0.0107(8) Uani 0.008(5) 2 d S T P . .
Ca4 Ca 0.34078(12) 0.07234(10) 0.09278(7) 0.0152(6) Uani 0.979(4) 1 d . . P . .
La4 La 0.34078(12) 0.07234(10) 0.09278(7) 0.0152(6) Uani 0.021(4) 1 d . . P . .
Mn1 Mn 0.0000 0.2500 0.3750 0.0104(5) Uani 1 4 d S T P . .
Bi1 Bi 0.13824(2) 0.38824(2) 0.1250 0.00944(11) Uani 1 2 d S T P . .
Bi2 Bi 0.35850(2) 0.25573(2) 0.06001(2) 0.01077(10) Uani 1 1 d . . . . .
Bi3 Bi 0.12991(2) 0.02749(2) 0.04668(2) 0.01089(10) Uani 1 1 d . . . . .
Bi4 Bi 0.0000 0.2500 0.1250 0.00972(14) Uani 1 4 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Ca1 Bi2 3.2360(17) 8 ?
Ca1 Bi4 3.2597(17) . ?
Ca1 Bi2 3.2622(16) 3_545 ?
Ca1 Bi3 3.2680(17) 8 ?
Ca1 Bi3 3.2930(16) . ?
Ca1 Bi1 3.2998(17) 10_454 ?
Ca1 La4 3.661(3) 8 ?
Ca1 Ca4 3.661(3) 8 ?
Ca1 La3 3.865(3) 18_556 ?
Ca1 Ca3 3.865(3) 18_556 ?
Ca1 Ca1 3.878(3) 8 ?
Ca1 La1 3.878(3) 8 ?
Ca2 Bi2 3.2091(15) 5 ?
Ca2 Bi3 3.2337(15) 10_454 ?
Ca2 Bi3 3.3410(15) 26 ?
Ca2 Bi1 3.3986(15) . ?
Ca2 Bi4 3.5279(14) . ?
Ca2 Mn1 3.6040(14) 29_554 ?
Ca2 Bi2 3.8590(15) 14_454 ?
Ca2 La4 3.866(2) 14_454 ?
Ca2 Ca4 3.866(2) 14_454 ?
Ca2 La3 3.8895(15) 27_565 ?
Ca2 Ca3 3.8895(15) 27_565 ?
Ca2 Ca1 4.060(2) 10_454 ?
Ca3 Bi3 3.2042(18) 3_545 ?
Ca3 Bi3 3.2042(18) 8 ?
Ca3 Bi2 3.3201(18) 20_656 ?
Ca3 Bi2 3.3201(18) 23_666 ?
Ca3 Bi1 3.3995(3) 25 ?
Ca3 Bi1 3.3995(3) 20_656 ?
Ca3 Ca4 3.7514(17) . ?
Ca3 La4 3.7515(17) 6 ?
Ca3 Ca4 3.7515(17) 6 ?
Ca3 Ca1 3.865(3) 18_656 ?
Ca3 La1 3.865(3) 18_656 ?
Ca4 Bi2 3.2267(18) . ?
Ca4 Bi1 3.2413(18) 20_656 ?
Ca4 Bi3 3.2671(17) 5 ?
Ca4 Bi3 3.3032(18) 8 ?
Ca4 Bi2 3.4656(19) 20_656 ?
Ca4 Ca1 3.661(3) 8 ?
Ca4 La1 3.661(3) 8 ?
Ca4 Bi3 3.819(2) . ?
Ca4 La2 3.866(2) 14_554 ?
Ca4 Ca2 3.866(2) 14_554 ?
Mn1 Bi2 2.8226(4) 3_545 ?
Mn1 Bi2 2.8226(4) 25 ?
Mn1 Bi2 2.8226(4) 12_454 ?
Mn1 Bi2 2.8226(4) 18_556 ?
Mn1 Ca2 3.6040(14) 8 ?
Mn1 La2 3.6040(14) 8 ?
Mn1 Ca2 3.6040(14) 22_556 ?
Mn1 La2 3.6040(14) 22_556 ?
Mn1 Ca2 3.6040(14) 15_444 ?
Mn1 La2 3.6040(14) 15_444 ?
Mn1 La2 3.6040(14) 29 ?
Mn1 Ca2 3.6040(14) 29 ?
Bi1 La4 3.2414(18) 27_565 ?
Bi1 Ca4 3.2414(18) 27_565 ?
Bi1 La4 3.2414(18) 30 ?
Bi1 Ca4 3.2414(18) 30 ?
Bi1 La1 3.2998(17) 8 ?
Bi1 Ca1 3.2998(17) 8 ?
Bi1 Ca1 3.2998(17) 10_454 ?
Bi1 La1 3.2998(17) 10_454 ?
Bi1 Bi4 3.3335(5) . ?
Bi1 La2 3.3987(15) 15_444 ?
Bi2 Mn1 2.8226(4) 25 ?
Bi2 La2 3.2091(15) 5 ?
Bi2 Ca2 3.2091(15) 5 ?
Bi2 Ca1 3.2361(17) 8 ?
Bi2 La1 3.2361(17) 8 ?
Bi2 Ca1 3.2621(16) 4_554 ?
Bi2 La1 3.2621(16) 4_554 ?
Bi2 La3 3.3202(18) 27_565 ?
Bi2 Ca3 3.3202(18) 27_565 ?
Bi2 La4 3.466(2) 27_565 ?
Bi3 La3 3.2041(18) 4_554 ?
Bi3 Ca3 3.2041(18) 4_554 ?
Bi3 La2 3.2337(15) 10_454 ?
Bi3 Ca2 3.2337(15) 10_454 ?
Bi3 La4 3.2670(17) 5 ?
Bi3 Ca4 3.2670(17) 5 ?
Bi3 Ca1 3.2680(17) 8 ?
Bi3 La1 3.2680(17) 8 ?
Bi3 La4 3.3033(18) 8 ?
Bi3 Ca4 3.3033(18) 8 ?
Bi4 La1 3.2597(17) 15_444 ?
Bi4 La1 3.2597(17) 10_454 ?
Bi4 Ca1 3.2597(17) 15_444 ?
Bi4 Ca1 3.2597(17) 10_454 ?
Bi4 La1 3.2597(17) 8 ?
Bi4 Ca1 3.2597(17) 8 ?
Bi4 Bi1 3.3335(5) 10_454 ?
Bi4 La2 3.5279(14) 15_444 ?
Bi4 La2 3.5279(14) 10_454 ?

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
Bi2 Ca1 Bi4 150.77(6) 8 . ?
Bi2 Ca1 Bi2 89.63(4) 8 3_545 ?
Bi4 Ca1 Bi2 95.07(4) . 3_545 ?
Bi2 Ca1 Bi3 116.00(5) 8 8 ?
Bi4 Ca1 Bi3 92.95(4) . 8 ?
Bi2 Ca1 Bi3 88.98(4) 3_545 8 ?
Bi2 Ca1 Bi3 89.46(4) 8 . ?
Bi4 Ca1 Bi3 92.49(4) . . ?
Bi2 Ca1 Bi3 166.07(6) 3_545 . ?
Bi3 Ca1 Bi3 78.95(4) 8 . ?
Bi2 Ca1 Bi1 89.96(4) 8 10_454 ?
Bi4 Ca1 Bi1 61.08(3) . 10_454 ?
Bi2 Ca1 Bi1 92.38(4) 3_545 10_454 ?
Bi3 Ca1 Bi1 154.02(6) 8 10_454 ?
Bi3 Ca1 Bi1 101.52(4) . 10_454 ?
Bi2 Ca1 La4 55.38(4) 8 8 ?
Bi4 Ca1 La4 144.51(6) . 8 ?
Bi2 Ca1 La4 112.36(5) 3_545 8 ?
Bi3 Ca1 La4 66.62(4) 8 8 ?
Bi3 Ca1 La4 56.42(4) . 8 ?
Bi1 Ca1 La4 135.29(6) 10_454 8 ?
Bi2 Ca1 Ca4 55.38(4) 8 8 ?
Bi4 Ca1 Ca4 144.51(6) . 8 ?
Bi2 Ca1 Ca4 112.36(5) 3_545 8 ?
Bi3 Ca1 Ca4 66.62(4) 8 8 ?
Bi3 Ca1 Ca4 56.42(4) . 8 ?
Bi1 Ca1 Ca4 135.29(6) 10_454 8 ?
La4 Ca1 Ca4 0.0 8 8 ?
Bi2 Ca1 La3 54.89(3) 8 18_556 ?
Bi4 Ca1 La3 105.59(5) . 18_556 ?
Bi2 Ca1 La3 54.74(3) 3_545 18_556 ?
Bi3 Ca1 La3 139.86(5) 8 18_556 ?
Bi3 Ca1 La3 133.74(5) . 18_556 ?
Bi1 Ca1 La3 55.98(3) 10_454 18_556 ?
La4 Ca1 La3 108.55(5) 8 18_556 ?
Ca4 Ca1 La3 108.55(5) 8 18_556 ?
Bi2 Ca1 Ca3 54.89(3) 8 18_556 ?
Bi4 Ca1 Ca3 105.59(5) . 18_556 ?
Bi2 Ca1 Ca3 54.74(3) 3_545 18_556 ?
Bi3 Ca1 Ca3 139.86(5) 8 18_556 ?
Bi3 Ca1 Ca3 133.74(5) . 18_556 ?
Bi1 Ca1 Ca3 55.98(3) 10_454 18_556 ?
La4 Ca1 Ca3 108.55(5) 8 18_556 ?
Ca4 Ca1 Ca3 108.55(5) 8 18_556 ?
La3 Ca1 Ca3 0.0 18_556 18_556 ?
Bi2 Ca1 Ca1 141.74(5) 8 8 ?
Bi4 Ca1 Ca1 53.50(3) . 8 ?
Bi2 Ca1 Ca1 123.78(6) 3_545 8 ?
Bi3 Ca1 Ca1 54.06(4) 8 8 ?
Bi3 Ca1 Ca1 53.47(4) . 8 ?
Bi1 Ca1 Ca1 105.08(4) 10_454 8 ?
La4 Ca1 Ca1 91.65(4) 8 8 ?
Ca4 Ca1 Ca1 91.65(4) 8 8 ?
La3 Ca1 Ca1 158.82(3) 18_556 8 ?
Ca3 Ca1 Ca1 158.82(3) 18_556 8 ?
Bi2 Ca1 La1 141.74(5) 8 8 ?
Bi4 Ca1 La1 53.50(3) . 8 ?
Bi2 Ca1 La1 123.78(6) 3_545 8 ?
Bi3 Ca1 La1 54.06(4) 8 8 ?
Bi3 Ca1 La1 53.47(4) . 8 ?
Bi1 Ca1 La1 105.08(4) 10_454 8 ?
La4 Ca1 La1 91.65(4) 8 8 ?
Ca4 Ca1 La1 91.65(4) 8 8 ?
La3 Ca1 La1 158.82(3) 18_556 8 ?
Ca3 Ca1 La1 158.82(3) 18_556 8 ?
Ca1 Ca1 La1 0.00(6) 8 8 ?
Bi2 Ca2 Bi3 165.37(5) 5 10_454 ?
Bi2 Ca2 Bi3 90.37(4) 5 26 ?
Bi3 Ca2 Bi3 98.78(4) 10_454 26 ?
Bi2 Ca2 Bi1 91.51(4) 5 . ?
Bi3 Ca2 Bi1 100.66(4) 10_454 . ?
Bi3 Ca2 Bi1 84.58(3) 26 . ?
Bi2 Ca2 Bi4 91.02(4) 5 . ?
Bi3 Ca2 Bi4 88.74(3) 10_454 . ?
Bi3 Ca2 Bi4 142.08(5) 26 . ?
Bi1 Ca2 Bi4 57.50(2) . . ?
Bi2 Ca2 Mn1 48.52(2) 5 29_554 ?
Bi3 Ca2 Mn1 117.51(4) 10_454 29_554 ?
Bi3 Ca2 Mn1 105.03(4) 26 29_554 ?
Bi1 Ca2 Mn1 137.96(4) . 29_554 ?
Bi4 Ca2 Mn1 104.08(4) . 29_554 ?
Bi2 Ca2 Bi2 85.67(3) 5 14_454 ?
Bi3 Ca2 Bi2 79.83(3) 10_454 14_454 ?
Bi3 Ca2 Bi2 136.72(4) 26 14_454 ?
Bi1 Ca2 Bi2 138.52(4) . 14_454 ?
Bi4 Ca2 Bi2 81.15(3) . 14_454 ?
Mn1 Ca2 Bi2 44.282(17) 29_554 14_454 ?
Bi2 Ca2 La4 114.23(5) 5 14_454 ?
Bi3 Ca2 La4 53.91(3) 10_454 14_454 ?
Bi3 Ca2 La4 94.81(4) 26 14_454 ?
Bi1 Ca2 La4 154.26(5) . 14_454 ?
Bi4 Ca2 La4 118.81(5) . 14_454 ?
Mn1 Ca2 La4 67.05(4) 29_554 14_454 ?
Bi2 Ca2 La4 49.38(3) 14_454 14_454 ?
Bi2 Ca2 Ca4 114.23(5) 5 14_454 ?
Bi3 Ca2 Ca4 53.91(3) 10_454 14_454 ?
Bi3 Ca2 Ca4 94.81(4) 26 14_454 ?
Bi1 Ca2 Ca4 154.26(5) . 14_454 ?
Bi4 Ca2 Ca4 118.81(5) . 14_454 ?
Mn1 Ca2 Ca4 67.05(4) 29_554 14_454 ?
Bi2 Ca2 Ca4 49.38(3) 14_454 14_454 ?
La4 Ca2 Ca4 0.0 14_454 14_454 ?
Bi2 Ca2 La3 54.76(4) 5 27_565 ?
Bi3 Ca2 La3 139.57(5) 10_454 27_565 ?
Bi3 Ca2 La3 51.94(4) 26 27_565 ?
Bi1 Ca2 La3 55.11(2) . 27_565 ?
Bi4 Ca2 La3 99.99(4) . 27_565 ?
Mn1 Ca2 La3 98.65(4) 29_554 27_565 ?
Bi2 Ca2 La3 140.36(5) 14_454 27_565 ?
La4 Ca2 La3 140.61(5) 14_454 27_565 ?
Ca4 Ca2 La3 140.61(5) 14_454 27_565 ?
Bi2 Ca2 Ca3 54.76(4) 5 27_565 ?
Bi3 Ca2 Ca3 139.57(5) 10_454 27_565 ?
Bi3 Ca2 Ca3 51.94(4) 26 27_565 ?
Bi1 Ca2 Ca3 55.11(2) . 27_565 ?
Bi4 Ca2 Ca3 99.99(4) . 27_565 ?
Mn1 Ca2 Ca3 98.65(4) 29_554 27_565 ?
Bi2 Ca2 Ca3 140.36(5) 14_454 27_565 ?
La4 Ca2 Ca3 140.61(5) 14_454 27_565 ?
Ca4 Ca2 Ca3 140.61(5) 14_454 27_565 ?
La3 Ca2 Ca3 0.0 27_565 27_565 ?
Bi2 Ca2 Ca1 135.47(5) 5 10_454 ?
Bi3 Ca2 Ca1 52.20(3) 10_454 10_454 ?
Bi3 Ca2 Ca1 107.20(4) 26 10_454 ?
Bi1 Ca2 Ca1 51.60(3) . 10_454 ?
Bi4 Ca2 Ca1 50.29(3) . 10_454 ?
Mn1 Ca2 Ca1 147.35(5) 29_554 10_454 ?
Bi2 Ca2 Ca1 105.51(4) 14_454 10_454 ?
La4 Ca2 Ca1 104.88(5) 14_454 10_454 ?
Ca4 Ca2 Ca1 104.88(5) 14_454 10_454 ?
La3 Ca2 Ca1 105.12(4) 27_565 10_454 ?
Ca3 Ca2 Ca1 105.12(4) 27_565 10_454 ?
Bi3 Ca3 Bi3 91.80(6) 3_545 8 ?
Bi3 Ca3 Bi2 173.29(2) 3_545 20_656 ?
Bi3 Ca3 Bi2 90.835(9) 8 20_656 ?
Bi3 Ca3 Bi2 90.835(9) 3_545 23_666 ?
Bi3 Ca3 Bi2 173.29(2) 8 23_666 ?
Bi2 Ca3 Bi2 87.22(6) 20_656 23_666 ?
Bi3 Ca3 Bi1 96.70(3) 3_545 25 ?
Bi3 Ca3 Bi1 86.70(3) 8 25 ?
Bi2 Ca3 Bi1 89.61(3) 20_656 25 ?
Bi2 Ca3 Bi1 86.86(3) 23_666 25 ?
Bi3 Ca3 Bi1 86.70(3) 3_545 20_656 ?
Bi3 Ca3 Bi1 96.70(3) 8 20_656 ?
Bi2 Ca3 Bi1 86.86(3) 20_656 20_656 ?
Bi2 Ca3 Bi1 89.61(3) 23_666 20_656 ?
Bi1 Ca3 Bi1 175.13(8) 25 20_656 ?
Bi3 Ca3 Ca4 118.65(6) 3_545 . ?
Bi3 Ca3 Ca4 56.04(3) 8 . ?
Bi2 Ca3 Ca4 58.31(3) 20_656 . ?
Bi2 Ca3 Ca4 127.42(6) 23_666 . ?
Bi1 Ca3 Ca4 126.71(3) 25 . ?
Bi1 Ca3 Ca4 53.63(3) 20_656 . ?
Bi3 Ca3 La4 56.04(3) 3_545 6 ?
Bi3 Ca3 La4 118.65(6) 8 6 ?
Bi2 Ca3 La4 127.42(6) 20_656 6 ?
Bi2 Ca3 La4 58.31(3) 23_666 6 ?
Bi1 Ca3 La4 53.63(3) 25 6 ?
Bi1 Ca3 La4 126.71(3) 20_656 6 ?
Ca4 Ca3 La4 173.5 . 6 ?
Bi3 Ca3 Ca4 56.04(3) 3_545 6 ?
Bi3 Ca3 Ca4 118.65(6) 8 6 ?
Bi2 Ca3 Ca4 127.42(6) 20_656 6 ?
Bi2 Ca3 Ca4 58.31(3) 23_666 6 ?
Bi1 Ca3 Ca4 53.63(3) 25 6 ?
Bi1 Ca3 Ca4 126.71(3) 20_656 6 ?
Ca4 Ca3 Ca4 173.48(10) . 6 ?
La4 Ca3 Ca4 0.0 6 6 ?
Bi3 Ca3 Ca1 129.50(3) 3_545 18_656 ?
Bi3 Ca3 Ca1 121.18(3) 8 18_656 ?
Bi2 Ca3 Ca1 53.35(4) 20_656 18_656 ?
Bi2 Ca3 Ca1 52.88(4) 23_666 18_656 ?
Bi1 Ca3 Ca1 53.57(3) 25 18_656 ?
Bi1 Ca3 Ca1 121.56(7) 20_656 18_656 ?
Ca4 Ca3 Ca1 111.63(6) . 18_656 ?
La4 Ca3 Ca1 74.08(4) 6 18_656 ?
Ca4 Ca3 Ca1 74.08(4) 6 18_656 ?
Bi3 Ca3 La1 129.50(3) 3_545 18_656 ?
Bi3 Ca3 La1 121.18(3) 8 18_656 ?
Bi2 Ca3 La1 53.35(4) 20_656 18_656 ?
Bi2 Ca3 La1 52.88(4) 23_666 18_656 ?
Bi1 Ca3 La1 53.57(3) 25 18_656 ?
Bi1 Ca3 La1 121.56(7) 20_656 18_656 ?
Ca4 Ca3 La1 111.63(6) . 18_656 ?
La4 Ca3 La1 74.08(4) 6 18_656 ?
Ca4 Ca3 La1 74.08(4) 6 18_656 ?
Ca1 Ca3 La1 0.00(7) 18_656 18_656 ?
Bi2 Ca4 Bi1 168.29(7) . 20_656 ?
Bi2 Ca4 Bi3 89.61(4) . 5 ?
Bi1 Ca4 Bi3 88.35(4) 20_656 5 ?
Bi2 Ca4 Bi3 89.44(4) . 8 ?
Bi1 Ca4 Bi3 97.92(5) 20_656 8 ?
Bi3 Ca4 Bi3 150.90(7) 5 8 ?
Bi2 Ca4 Bi2 84.32(5) . 20_656 ?
Bi1 Ca4 Bi2 87.01(4) 20_656 20_656 ?
Bi3 Ca4 Bi2 122.13(6) 5 20_656 ?
Bi3 Ca4 Bi2 86.69(4) 8 20_656 ?
Bi2 Ca4 Ca1 55.62(4) . 8 ?
Bi1 Ca4 Ca1 136.08(7) 20_656 8 ?
Bi3 Ca4 Ca1 100.34(5) 5 8 ?
Bi3 Ca4 Ca1 56.15(4) 8 8 ?
Bi2 Ca4 Ca1 121.52(6) 20_656 8 ?
Bi2 Ca4 La1 55.62(4) . 8 ?
Bi1 Ca4 La1 136.08(7) 20_656 8 ?
Bi3 Ca4 La1 100.34(5) 5 8 ?
Bi3 Ca4 La1 56.15(4) 8 8 ?
Bi2 Ca4 La1 121.52(6) 20_656 8 ?
Ca1 Ca4 La1 0.00(6) 8 8 ?
Bi2 Ca4 Ca3 121.91(5) . . ?
Bi1 Ca4 Ca3 57.62(3) 20_656 . ?
Bi3 Ca4 Ca3 145.03(6) 5 . ?
Bi3 Ca4 Ca3 53.57(4) 8 . ?
Bi2 Ca4 Ca3 54.61(4) 20_656 . ?
Ca1 Ca4 Ca3 109.72(6) 8 . ?
La1 Ca4 Ca3 109.72(6) 8 . ?
Bi2 Ca4 Bi3 102.72(5) . . ?
Bi1 Ca4 Bi3 88.32(4) 20_656 . ?
Bi3 Ca4 Bi3 80.59(4) 5 . ?
Bi3 Ca4 Bi3 71.27(4) 8 . ?
Bi2 Ca4 Bi3 156.61(5) 20_656 . ?
Ca1 Ca4 Bi3 51.76(4) 8 . ?
La1 Ca4 Bi3 51.76(4) 8 . ?
Ca3 Ca4 Bi3 104.10(6) . . ?
Bi2 Ca4 La2 65.19(4) . 14_554 ?
Bi1 Ca4 La2 104.65(5) 20_656 14_554 ?
Bi3 Ca4 La2 53.11(3) 5 14_554 ?
Bi3 Ca4 La2 148.23(6) 8 14_554 ?
Bi2 Ca4 La2 72.67(4) 20_656 14_554 ?
Ca1 Ca4 La2 115.00(5) 8 14_554 ?
La1 Ca4 La2 115.00(5) 8 14_554 ?
Ca3 Ca4 La2 123.30(7) . 14_554 ?
Bi3 Ca4 La2 130.60(5) . 14_554 ?
Bi2 Ca4 Ca2 65.19(4) . 14_554 ?
Bi1 Ca4 Ca2 104.65(5) 20_656 14_554 ?
Bi3 Ca4 Ca2 53.11(3) 5 14_554 ?
Bi3 Ca4 Ca2 148.23(6) 8 14_554 ?
Bi2 Ca4 Ca2 72.67(4) 20_656 14_554 ?
Ca1 Ca4 Ca2 115.00(5) 8 14_554 ?
La1 Ca4 Ca2 115.00(5) 8 14_554 ?
Ca3 Ca4 Ca2 123.30(7) . 14_554 ?
Bi3 Ca4 Ca2 130.60(5) . 14_554 ?
La2 Ca4 Ca2 0.0 14_554 14_554 ?
Bi2 Mn1 Bi2 105.556(7) 3_545 25 ?
Bi2 Mn1 Bi2 117.622(15) 3_545 12_454 ?
Bi2 Mn1 Bi2 105.556(7) 25 12_454 ?
Bi2 Mn1 Bi2 105.556(7) 3_545 18_556 ?
Bi2 Mn1 Bi2 117.622(15) 25 18_556 ?
Bi2 Mn1 Bi2 105.556(7) 12_454 18_556 ?
Bi2 Mn1 Ca2 58.41(2) 3_545 8 ?
Bi2 Mn1 Ca2 156.80(2) 25 8 ?
Bi2 Mn1 Ca2 72.66(2) 12_454 8 ?
Bi2 Mn1 Ca2 84.42(2) 18_556 8 ?
Bi2 Mn1 La2 58.41(2) 3_545 8 ?
Bi2 Mn1 La2 156.80(2) 25 8 ?
Bi2 Mn1 La2 72.66(2) 12_454 8 ?
Bi2 Mn1 La2 84.42(2) 18_556 8 ?
Ca2 Mn1 La2 0.00(6) 8 8 ?
Bi2 Mn1 Ca2 156.80(2) 3_545 22_556 ?
Bi2 Mn1 Ca2 72.66(2) 25 22_556 ?
Bi2 Mn1 Ca2 84.42(2) 12_454 22_556 ?
Bi2 Mn1 Ca2 58.41(2) 18_556 22_556 ?
Ca2 Mn1 Ca2 129.03(3) 8 22_556 ?
La2 Mn1 Ca2 129.0 8 22_556 ?
Bi2 Mn1 La2 156.80(2) 3_545 22_556 ?
Bi2 Mn1 La2 72.66(2) 25 22_556 ?
Bi2 Mn1 La2 84.42(2) 12_454 22_556 ?
Bi2 Mn1 La2 58.41(2) 18_556 22_556 ?
Ca2 Mn1 La2 129.03(3) 8 22_556 ?
La2 Mn1 La2 129.03(3) 8 22_556 ?
Ca2 Mn1 La2 0.00(5) 22_556 22_556 ?
Bi2 Mn1 Ca2 72.66(2) 3_545 15_444 ?
Bi2 Mn1 Ca2 84.42(2) 25 15_444 ?
Bi2 Mn1 Ca2 58.41(2) 12_454 15_444 ?
Bi2 Mn1 Ca2 156.80(2) 18_556 15_444 ?
Ca2 Mn1 Ca2 74.97(4) 8 15_444 ?
La2 Mn1 Ca2 75.0 8 15_444 ?
Ca2 Mn1 Ca2 129.03(3) 22_556 15_444 ?
La2 Mn1 Ca2 129.0 22_556 15_444 ?
Bi2 Mn1 La2 72.66(2) 3_545 15_444 ?
Bi2 Mn1 La2 84.42(2) 25 15_444 ?
Bi2 Mn1 La2 58.41(2) 12_454 15_444 ?
Bi2 Mn1 La2 156.80(2) 18_556 15_444 ?
Ca2 Mn1 La2 74.97(4) 8 15_444 ?
La2 Mn1 La2 74.97(4) 8 15_444 ?
Ca2 Mn1 La2 129.03(3) 22_556 15_444 ?
La2 Mn1 La2 129.03(3) 22_556 15_444 ?
Ca2 Mn1 La2 0.00(5) 15_444 15_444 ?
Bi2 Mn1 La2 84.42(2) 3_545 29 ?
Bi2 Mn1 La2 58.41(2) 25 29 ?
Bi2 Mn1 La2 156.80(2) 12_454 29 ?
Bi2 Mn1 La2 72.66(2) 18_556 29 ?
Ca2 Mn1 La2 129.03(3) 8 29 ?
La2 Mn1 La2 129.03(3) 8 29 ?
Ca2 Mn1 La2 74.97(4) 22_556 29 ?
La2 Mn1 La2 74.97(4) 22_556 29 ?
Ca2 Mn1 La2 129.03(3) 15_444 29 ?
La2 Mn1 La2 129.03(3) 15_444 29 ?
Bi2 Mn1 Ca2 84.42(2) 3_545 29 ?
Bi2 Mn1 Ca2 58.41(2) 25 29 ?
Bi2 Mn1 Ca2 156.80(2) 12_454 29 ?
Bi2 Mn1 Ca2 72.66(2) 18_556 29 ?
Ca2 Mn1 Ca2 129.03(3) 8 29 ?
La2 Mn1 Ca2 129.0 8 29 ?
Ca2 Mn1 Ca2 74.97(4) 22_556 29 ?
La2 Mn1 Ca2 75.0 22_556 29 ?
Ca2 Mn1 Ca2 129.03(3) 15_444 29 ?
La2 Mn1 Ca2 129.0 15_444 29 ?
La2 Mn1 Ca2 0.0 29 29 ?
La4 Bi1 Ca4 0.0 27_565 27_565 ?
La4 Bi1 La4 80.58(7) 27_565 30 ?
Ca4 Bi1 La4 80.58(7) 27_565 30 ?
La4 Bi1 Ca4 80.6 27_565 30 ?
Ca4 Bi1 Ca4 80.58(7) 27_565 30 ?
La4 Bi1 Ca4 0.0 30 30 ?
La4 Bi1 La1 89.09(4) 27_565 8 ?
Ca4 Bi1 La1 89.09(4) 27_565 8 ?
La4 Bi1 La1 143.58(4) 30 8 ?
Ca4 Bi1 La1 143.58(4) 30 8 ?
La4 Bi1 Ca1 89.09(4) 27_565 8 ?
Ca4 Bi1 Ca1 89.09(4) 27_565 8 ?
La4 Bi1 Ca1 143.58(4) 30 8 ?
Ca4 Bi1 Ca1 143.58(4) 30 8 ?
La1 Bi1 Ca1 0.0 8 8 ?
La4 Bi1 Ca1 143.58(4) 27_565 10_454 ?
Ca4 Bi1 Ca1 143.58(4) 27_565 10_454 ?
La4 Bi1 Ca1 89.09(4) 30 10_454 ?
Ca4 Bi1 Ca1 89.09(4) 30 10_454 ?
La1 Bi1 Ca1 117.7 8 10_454 ?
Ca1 Bi1 Ca1 117.73(6) 8 10_454 ?
La4 Bi1 La1 143.58(4) 27_565 10_454 ?
Ca4 Bi1 La1 143.58(4) 27_565 10_454 ?
La4 Bi1 La1 89.09(4) 30 10_454 ?
Ca4 Bi1 La1 89.09(4) 30 10_454 ?
La1 Bi1 La1 117.73(6) 8 10_454 ?
Ca1 Bi1 La1 117.73(6) 8 10_454 ?
Ca1 Bi1 La1 0.00(2) 10_454 10_454 ?
La4 Bi1 Bi4 139.71(3) 27_565 . ?
Ca4 Bi1 Bi4 139.71(3) 27_565 . ?
La4 Bi1 Bi4 139.71(3) 30 . ?
Ca4 Bi1 Bi4 139.71(3) 30 . ?
La1 Bi1 Bi4 58.86(3) 8 . ?
Ca1 Bi1 Bi4 58.86(3) 8 . ?
Ca1 Bi1 Bi4 58.86(3) 10_454 . ?
La1 Bi1 Bi4 58.86(3) 10_454 . ?
La4 Bi1 Ca2 138.52(4) 27_565 . ?
Ca4 Bi1 Ca2 138.52(4) 27_565 . ?
La4 Bi1 Ca2 86.49(4) 30 . ?
Ca4 Bi1 Ca2 86.49(4) 30 . ?
La1 Bi1 Ca2 78.43(4) 8 . ?
Ca1 Bi1 Ca2 78.43(4) 8 . ?
Ca1 Bi1 Ca2 74.59(4) 10_454 . ?
La1 Bi1 Ca2 74.59(4) 10_454 . ?
Bi4 Bi1 Ca2 63.20(2) . . ?
La4 Bi1 La2 86.49(4) 27_565 15_444 ?
Ca4 Bi1 La2 86.49(4) 27_565 15_444 ?
La4 Bi1 La2 138.52(4) 30 15_444 ?
Ca4 Bi1 La2 138.52(4) 30 15_444 ?
La1 Bi1 La2 74.59(4) 8 15_444 ?
Ca1 Bi1 La2 74.59(4) 8 15_444 ?
Ca1 Bi1 La2 78.43(4) 10_454 15_444 ?
La1 Bi1 La2 78.43(4) 10_454 15_444 ?
Bi4 Bi1 La2 63.20(2) . 15_444 ?
Ca2 Bi1 La2 126.4 . 15_444 ?
Mn1 Bi2 La2 73.06(3) 25 5 ?
Mn1 Bi2 Ca2 73.06(3) 25 5 ?
La2 Bi2 Ca2 0.0 5 5 ?
Mn1 Bi2 Ca4 85.88(4) 25 . ?
La2 Bi2 Ca4 141.34(4) 5 . ?
Ca2 Bi2 Ca4 141.34(4) 5 . ?
Mn1 Bi2 Ca1 138.37(3) 25 8 ?
La2 Bi2 Ca1 145.04(4) 5 8 ?
Ca2 Bi2 Ca1 145.04(4) 5 8 ?
Ca4 Bi2 Ca1 69.01(5) . 8 ?
Mn1 Bi2 La1 138.37(3) 25 8 ?
La2 Bi2 La1 145.04(4) 5 8 ?
Ca2 Bi2 La1 145.04(4) 5 8 ?
Ca4 Bi2 La1 69.01(5) . 8 ?
Ca1 Bi2 La1 0.00(6) 8 8 ?
Mn1 Bi2 Ca1 129.76(3) 25 4_554 ?
La2 Bi2 Ca1 81.76(4) 5 4_554 ?
Ca2 Bi2 Ca1 81.76(4) 5 4_554 ?
Ca4 Bi2 Ca1 87.88(4) . 4_554 ?
Ca1 Bi2 Ca1 83.41(5) 8 4_554 ?
La1 Bi2 Ca1 83.4 8 4_554 ?
Mn1 Bi2 La1 129.76(3) 25 4_554 ?
La2 Bi2 La1 81.76(4) 5 4_554 ?
Ca2 Bi2 La1 81.76(4) 5 4_554 ?
Ca4 Bi2 La1 87.88(4) . 4_554 ?
Ca1 Bi2 La1 83.41(5) 8 4_554 ?
La1 Bi2 La1 83.41(5) 8 4_554 ?
Ca1 Bi2 La1 0.00(9) 4_554 4_554 ?
Mn1 Bi2 La3 135.39(3) 25 27_565 ?
La2 Bi2 La3 73.10(3) 5 27_565 ?
Ca2 Bi2 La3 73.10(3) 5 27_565 ?
Ca4 Bi2 La3 137.93(5) . 27_565 ?
Ca1 Bi2 La3 72.23(4) 8 27_565 ?
La1 Bi2 La3 72.23(4) 8 27_565 ?
Ca1 Bi2 La3 71.91(4) 4_554 27_565 ?
La1 Bi2 La3 71.91(4) 4_554 27_565 ?
Mn1 Bi2 Ca3 135.39(3) 25 27_565 ?
La2 Bi2 Ca3 73.10(3) 5 27_565 ?
Ca2 Bi2 Ca3 73.10(3) 5 27_565 ?
Ca4 Bi2 Ca3 137.93(5) . 27_565 ?
Ca1 Bi2 Ca3 72.23(4) 8 27_565 ?
La1 Bi2 Ca3 72.23(4) 8 27_565 ?
Ca1 Bi2 Ca3 71.91(4) 4_554 27_565 ?
La1 Bi2 Ca3 71.91(4) 4_554 27_565 ?
La3 Bi2 Ca3 0.0 27_565 27_565 ?
Mn1 Bi2 La4 81.46(3) 25 27_565 ?
La2 Bi2 La4 84.38(4) 5 27_565 ?
Ca2 Bi2 La4 84.38(4) 5 27_565 ?
Ca4 Bi2 La4 124.8 . 27_565 ?
Ca1 Bi2 La4 86.35(4) 8 27_565 ?
La1 Bi2 La4 86.35(4) 8 27_565 ?
Ca1 Bi2 La4 138.93(4) 4_554 27_565 ?
La1 Bi2 La4 138.93(4) 4_554 27_565 ?
La3 Bi2 La4 67.08(4) 27_565 27_565 ?
Ca3 Bi2 La4 67.08(4) 27_565 27_565 ?
La3 Bi3 Ca3 0.0 4_554 4_554 ?
La3 Bi3 La2 139.90(3) 4_554 10_454 ?
Ca3 Bi3 La2 139.90(3) 4_554 10_454 ?
La3 Bi3 Ca2 139.90(3) 4_554 10_454 ?
Ca3 Bi3 Ca2 139.90(3) 4_554 10_454 ?
La2 Bi3 Ca2 0.0 10_454 10_454 ?
La3 Bi3 La4 75.55(4) 4_554 5 ?
Ca3 Bi3 La4 75.55(4) 4_554 5 ?
La2 Bi3 La4 72.98(4) 10_454 5 ?
Ca2 Bi3 La4 72.98(4) 10_454 5 ?
La3 Bi3 Ca4 75.55(4) 4_554 5 ?
Ca3 Bi3 Ca4 75.55(4) 4_554 5 ?
La2 Bi3 Ca4 72.98(4) 10_454 5 ?
Ca2 Bi3 Ca4 72.98(4) 10_454 5 ?
La4 Bi3 Ca4 0.0 5 5 ?
La3 Bi3 Ca1 125.11(4) 4_554 8 ?
Ca3 Bi3 Ca1 125.11(4) 4_554 8 ?
La2 Bi3 Ca1 77.46(4) 10_454 8 ?
Ca2 Bi3 Ca1 77.46(4) 10_454 8 ?
La4 Bi3 Ca1 87.10(4) 5 8 ?
Ca4 Bi3 Ca1 87.10(4) 5 8 ?
La3 Bi3 La1 125.11(4) 4_554 8 ?
Ca3 Bi3 La1 125.11(4) 4_554 8 ?
La2 Bi3 La1 77.46(4) 10_454 8 ?
Ca2 Bi3 La1 77.46(4) 10_454 8 ?
La4 Bi3 La1 87.10(4) 5 8 ?
Ca4 Bi3 La1 87.10(4) 5 8 ?
Ca1 Bi3 La1 0.00(6) 8 8 ?
La3 Bi3 Ca1 137.80(4) 4_554 . ?
Ca3 Bi3 Ca1 137.80(4) 4_554 . ?
La2 Bi3 Ca1 76.92(4) 10_454 . ?
Ca2 Bi3 Ca1 76.92(4) 10_454 . ?
La4 Bi3 Ca1 146.63(5) 5 . ?
Ca4 Bi3 Ca1 146.63(5) 5 . ?
Ca1 Bi3 Ca1 72.47(5) 8 . ?
La1 Bi3 Ca1 72.5 8 . ?
La3 Bi3 La4 70.39(4) 4_554 8 ?
Ca3 Bi3 La4 70.39(4) 4_554 8 ?
La2 Bi3 La4 137.76(4) 10_454 8 ?
Ca2 Bi3 La4 137.76(4) 10_454 8 ?
La4 Bi3 La4 145.88(5) 5 8 ?
Ca4 Bi3 La4 145.88(5) 5 8 ?
Ca1 Bi3 La4 110.81(5) 8 8 ?
La1 Bi3 La4 110.81(5) 8 8 ?
Ca1 Bi3 La4 67.42(5) . 8 ?
La3 Bi3 Ca4 70.39(4) 4_554 8 ?
Ca3 Bi3 Ca4 70.39(4) 4_554 8 ?
La2 Bi3 Ca4 137.76(4) 10_454 8 ?
Ca2 Bi3 Ca4 137.76(4) 10_454 8 ?
La4 Bi3 Ca4 145.9 5 8 ?
Ca4 Bi3 Ca4 145.88(5) 5 8 ?
Ca1 Bi3 Ca4 110.81(5) 8 8 ?
La1 Bi3 Ca4 110.81(5) 8 8 ?
Ca1 Bi3 Ca4 67.42(5) . 8 ?
La4 Bi3 Ca4 0.0 8 8 ?
La1 Bi4 La1 73.00(6) 15_444 10_454 ?
La1 Bi4 Ca1 0.0 15_444 15_444 ?
La1 Bi4 Ca1 73.0 10_454 15_444 ?
La1 Bi4 Ca1 73.0 15_444 10_454 ?
La1 Bi4 Ca1 0.0 10_454 10_454 ?
Ca1 Bi4 Ca1 73.00(6) 15_444 10_454 ?
La1 Bi4 La1 142.25(6) 15_444 8 ?
La1 Bi4 La1 120.11(6) 10_454 8 ?
Ca1 Bi4 La1 142.25(6) 15_444 8 ?
Ca1 Bi4 La1 120.11(6) 10_454 8 ?
La1 Bi4 Ca1 142.3 15_444 8 ?
La1 Bi4 Ca1 120.1 10_454 8 ?
Ca1 Bi4 Ca1 142.25(6) 15_444 8 ?
Ca1 Bi4 Ca1 120.11(6) 10_454 8 ?
La1 Bi4 Ca1 0.0 8 8 ?
La1 Bi4 Ca1 120.1 15_444 . ?
La1 Bi4 Ca1 142.3 10_454 . ?
Ca1 Bi4 Ca1 120.11(6) 15_444 . ?
Ca1 Bi4 Ca1 142.25(6) 10_454 . ?
La1 Bi4 Ca1 73.0 8 . ?
Ca1 Bi4 Ca1 73.00(6) 8 . ?
La1 Bi4 Bi1 119.95(3) 15_444 . ?
La1 Bi4 Bi1 60.05(3) 10_454 . ?
Ca1 Bi4 Bi1 119.95(3) 15_444 . ?
Ca1 Bi4 Bi1 60.05(3) 10_454 . ?
La1 Bi4 Bi1 60.05(3) 8 . ?
Ca1 Bi4 Bi1 60.05(3) 8 . ?
Ca1 Bi4 Bi1 119.95(3) . . ?
La1 Bi4 Bi1 60.05(3) 15_444 10_454 ?
La1 Bi4 Bi1 119.95(3) 10_454 10_454 ?
Ca1 Bi4 Bi1 60.05(3) 15_444 10_454 ?
Ca1 Bi4 Bi1 119.95(3) 10_454 10_454 ?
La1 Bi4 Bi1 119.95(3) 8 10_454 ?
Ca1 Bi4 Bi1 119.95(3) 8 10_454 ?
Ca1 Bi4 Bi1 60.05(3) . 10_454 ?
Bi1 Bi4 Bi1 180.0 . 10_454 ?
La1 Bi4 La2 142.50(4) 15_444 15_444 ?
La1 Bi4 La2 77.11(4) 10_454 15_444 ?
Ca1 Bi4 La2 142.50(4) 15_444 15_444 ?
Ca1 Bi4 La2 77.11(4) 10_454 15_444 ?
La1 Bi4 La2 73.35(4) 8 15_444 ?
Ca1 Bi4 La2 73.35(4) 8 15_444 ?
Ca1 Bi4 La2 73.52(4) . 15_444 ?
Bi1 Bi4 La2 59.30(2) . 15_444 ?
Bi1 Bi4 La2 120.70(2) 10_454 15_444 ?
La1 Bi4 La2 77.11(4) 15_444 10_454 ?
La1 Bi4 La2 142.50(4) 10_454 10_454 ?
Ca1 Bi4 La2 77.11(4) 15_444 10_454 ?
Ca1 Bi4 La2 142.50(4) 10_454 10_454 ?
La1 Bi4 La2 73.52(4) 8 10_454 ?
Ca1 Bi4 La2 73.52(4) 8 10_454 ?
Ca1 Bi4 La2 73.34(4) . 10_454 ?
Bi1 Bi4 La2 120.70(2) . 10_454 ?
Bi1 Bi4 La2 59.30(2) 10_454 10_454 ?
La2 Bi4 La2 138.44(5) 15_444 10_454 ?

_refine_diff_density_max         3.516
_refine_diff_density_min         -3.211
_refine_diff_density_rms         0.475

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1577796'
_audit_update_record             
;
2017-10-02 deposited with the CCDC.
2017-11-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Bi11 Ca13.18 Ce0.82 Mn'
_chemical_formula_weight         2997.37

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.2262 0.3064 '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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           142
_space_group_name_H-M_alt        'I 41/a c d'
_space_group_name_Hall           '-I 4bd 2c'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y+1/2, z'
'x, -y, -z+1/2'
'-x+1/2, y, -z'
'-y+1/4, -x+1/4, -z+1/4'
'y+3/4, x+1/4, -z+1/4'
'y+1/4, -x+1/4, z+3/4'
'-y+1/4, x+3/4, z+1/4'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1, z+1/2'
'x+1/2, -y+1/2, -z+1'
'-x+1, y+1/2, -z+1/2'
'-y+3/4, -x+3/4, -z+3/4'
'y+5/4, x+3/4, -z+3/4'
'y+3/4, -x+3/4, z+5/4'
'-y+3/4, x+5/4, z+3/4'
'-x, -y, -z'
'x, y-1/2, -z'
'-x, y, z-1/2'
'x-1/2, -y, z'
'y-1/4, x-1/4, z-1/4'
'-y-3/4, -x-1/4, z-1/4'
'-y-1/4, x-1/4, -z-3/4'
'y-1/4, -x-3/4, -z-1/4'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y, -z+1/2'
'-x+1/2, y+1/2, z'
'x, -y+1/2, z+1/2'
'y+1/4, x+1/4, z+1/4'
'-y-1/4, -x+1/4, z+1/4'
'-y+1/4, x+1/4, -z-1/4'
'y+1/4, -x-1/4, -z+1/4'

_cell_length_a                   17.0487(7)
_cell_length_b                   17.0487
_cell_length_c                   22.5218(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6546.1(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    4179
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      26.31

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    6.083
_exptl_crystal_F_000             9995
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    62.446
_shelx_estimated_absorpt_T_min   0.033
_shelx_estimated_absorpt_T_max   0.189
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.0441
_exptl_absorpt_correction_T_max  0.4296
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            1696
_diffrn_reflns_av_unetI/netI     0.0531
_diffrn_reflns_av_R_equivalents  0.0882
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_theta_min         2.389
_diffrn_reflns_theta_max         26.434
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             1696
_reflns_number_gt                1425
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0146P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1696
_refine_ls_number_parameters     65
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0300
_refine_ls_wR_factor_ref         0.0654
_refine_ls_wR_factor_gt          0.0640
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      1.004
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ca1 Ca 0.04123(10) 0.07359(10) 0.17164(8) 0.0146(7) Uani 0.958(4) 1 d . . P . .
Ce1 Ce 0.04123(10) 0.07359(10) 0.17164(8) 0.0146(7) Uani 0.042(4) 1 d . . P . .
Ca2 Ca 0.02286(9) 0.37639(9) 0.00273(8) 0.0179(7) Uani 0.878(4) 1 d . . P . .
Ce2 Ce 0.02286(9) 0.37639(9) 0.00273(8) 0.0179(7) Uani 0.122(4) 1 d . . P . .
Ca3 Ca 0.35324(15) 0.0000 0.2500 0.0154(10) Uani 0.982(5) 2 d S T P . .
Ce3 Ce 0.35324(15) 0.0000 0.2500 0.0154(10) Uani 0.018(5) 2 d S T P . .
Ca4 Ca 0.34110(12) 0.07272(11) 0.09276(8) 0.0189(8) Uani 0.967(4) 1 d . . P . .
Ce4 Ce 0.34110(12) 0.07272(11) 0.09276(8) 0.0189(8) Uani 0.033(4) 1 d . . P . .
Mn1 Mn 0.0000 0.2500 0.3750 0.0142(6) Uani 1 4 d S T P . .
Bi1 Bi 0.13835(2) 0.38835(2) 0.1250 0.01315(14) Uani 1 2 d S T P . .
Bi2 Bi 0.35865(2) 0.25576(2) 0.05972(2) 0.01410(13) Uani 1 1 d . . . . .
Bi3 Bi 0.12967(2) 0.02732(2) 0.04677(2) 0.01460(12) Uani 1 1 d . . . . .
Bi4 Bi 0.0000 0.2500 0.1250 0.01342(18) Uani 1 4 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Ca1 Bi2 3.2359(16) 5 ?
Ca1 Bi4 3.2623(17) . ?
Ca1 Bi2 3.2664(18) 8_545 ?
Ca1 Bi3 3.2730(17) 5 ?
Ca1 Bi3 3.2871(18) . ?
Ca1 Bi1 3.3010(17) 2 ?
Ca1 Ce4 3.656(3) 5 ?
Ca1 Ca4 3.656(3) 5 ?
Ca1 Ce3 3.868(3) 26_455 ?
Ca1 Ca3 3.868(3) 26_455 ?
Ca1 Ca1 3.878(3) 5 ?
Ca1 Ce1 3.878(3) 5 ?
Ca2 Bi2 3.2077(16) 4 ?
Ca2 Bi3 3.2312(16) 2 ?
Ca2 Bi3 3.3436(16) 18_565 ?
Ca2 Bi1 3.3913(17) . ?
Ca2 Bi4 3.5182(16) . ?
Ca2 Mn1 3.6153(16) 19 ?
Ca2 Bi2 3.8588(16) 11_454 ?
Ca2 Ce4 3.871(2) 11_454 ?
Ca2 Ca4 3.871(2) 11_454 ?
Ca2 Ce3 3.8886(16) 22_665 ?
Ca2 Ca3 3.8886(16) 22_665 ?
Ca2 Ca1 4.049(2) 2 ?
Ca3 Bi3 3.2050(18) 8_545 ?
Ca3 Bi3 3.2050(18) 5 ?
Ca3 Bi2 3.3195(19) 23_656 ?
Ca3 Bi2 3.3195(19) 30_655 ?
Ca3 Bi1 3.4014(2) 25 ?
Ca3 Bi1 3.4014(2) 27_545 ?
Ca3 Ce4 3.7576(19) 3 ?
Ca3 Ca4 3.7576(19) 3 ?
Ca3 Ca4 3.7577(19) . ?
Ca3 Ca1 3.868(3) 26 ?
Ca3 Ce1 3.868(3) 26 ?
Ca4 Bi2 3.2220(18) . ?
Ca4 Bi1 3.2451(18) 27_545 ?
Ca4 Bi3 3.2746(19) 4 ?
Ca4 Bi3 3.3052(19) 5 ?
Ca4 Bi2 3.466(2) 23_656 ?
Ca4 Ca1 3.656(3) 5 ?
Ca4 Ce1 3.656(3) 5 ?
Ca4 Bi3 3.830(2) . ?
Ca4 Ce2 3.871(2) 11_554 ?
Ca4 Ca2 3.871(2) 11_554 ?
Mn1 Bi2 2.8247(4) 8_545 ?
Mn1 Bi2 2.8247(4) 25 ?
Mn1 Bi2 2.8247(4) 15_454 ?
Mn1 Bi2 2.8247(4) 26_455 ?
Mn1 Ca2 3.6153(16) 5 ?
Mn1 Ce2 3.6153(16) 5 ?
Mn1 Ca2 3.6153(16) 19_556 ?
Mn1 Ce2 3.6153(16) 19_556 ?
Mn1 Ce2 3.6153(16) 28 ?
Mn1 Ca2 3.6153(16) 28 ?
Mn1 Ca2 3.6153(16) 6_455 ?
Mn1 Ce2 3.6153(16) 6_455 ?
Bi1 Ce4 3.2450(18) 32_565 ?
Bi1 Ca4 3.2450(18) 32_565 ?
Bi1 Ce4 3.2450(18) 27 ?
Bi1 Ca4 3.2450(18) 27 ?
Bi1 Ce1 3.3010(17) 5 ?
Bi1 Ca1 3.3010(17) 5 ?
Bi1 Ca1 3.3010(17) 2 ?
Bi1 Ce1 3.3010(17) 2 ?
Bi1 Bi4 3.3356(5) . ?
Bi1 Ce2 3.3913(17) 6_455 ?
Bi2 Mn1 2.8246(4) 25 ?
Bi2 Ce2 3.2076(16) 4 ?
Bi2 Ca2 3.2076(16) 4 ?
Bi2 Ce1 3.2360(17) 5 ?
Bi2 Ca1 3.2360(17) 5 ?
Bi2 Ca1 3.2664(18) 7_554 ?
Bi2 Ce1 3.2664(18) 7_554 ?
Bi2 Ce3 3.3195(19) 22_665 ?
Bi2 Ca3 3.3195(19) 22_665 ?
Bi2 Ce4 3.466(2) 32_565 ?
Bi3 Ce3 3.2051(18) 5 ?
Bi3 Ca3 3.2051(18) 5 ?
Bi3 Ce2 3.2312(16) 2 ?
Bi3 Ca2 3.2312(16) 2 ?
Bi3 Ce1 3.2729(17) 5 ?
Bi3 Ca1 3.2729(17) 5 ?
Bi3 Ce4 3.2746(19) 4 ?
Bi3 Ca4 3.2746(19) 4 ?
Bi3 Ce4 3.3052(19) 5 ?
Bi3 Ca4 3.3052(19) 5 ?
Bi4 Ce1 3.2623(17) 6_455 ?
Bi4 Ce1 3.2623(17) 2 ?
Bi4 Ca1 3.2623(17) 6_455 ?
Bi4 Ca1 3.2623(17) 2 ?
Bi4 Ce1 3.2623(17) 5 ?
Bi4 Ca1 3.2623(17) 5 ?
Bi4 Bi1 3.3355(5) 2 ?

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
Bi2 Ca1 Bi4 150.88(6) 5 . ?
Bi2 Ca1 Bi2 89.51(4) 5 8_545 ?
Bi4 Ca1 Bi2 94.88(4) . 8_545 ?
Bi2 Ca1 Bi3 116.07(5) 5 5 ?
Bi4 Ca1 Bi3 92.82(4) . 5 ?
Bi2 Ca1 Bi3 88.87(4) 8_545 5 ?
Bi2 Ca1 Bi3 89.66(4) 5 . ?
Bi4 Ca1 Bi3 92.56(4) . . ?
Bi2 Ca1 Bi3 166.15(6) 8_545 . ?
Bi3 Ca1 Bi3 79.10(4) 5 . ?
Bi2 Ca1 Bi1 90.03(4) 5 2 ?
Bi4 Ca1 Bi1 61.09(3) . 2 ?
Bi2 Ca1 Bi1 92.27(4) 8_545 2 ?
Bi3 Ca1 Bi1 153.89(6) 5 2 ?
Bi3 Ca1 Bi1 101.56(5) . 2 ?
Bi2 Ca1 Ce4 55.34(4) 5 5 ?
Bi4 Ca1 Ce4 144.69(6) . 5 ?
Bi2 Ca1 Ce4 112.37(6) 8_545 5 ?
Bi3 Ca1 Ce4 66.83(4) 5 5 ?
Bi3 Ca1 Ce4 56.55(4) . 5 ?
Bi1 Ca1 Ce4 135.32(6) 2 5 ?
Bi2 Ca1 Ca4 55.34(4) 5 5 ?
Bi4 Ca1 Ca4 144.69(6) . 5 ?
Bi2 Ca1 Ca4 112.37(6) 8_545 5 ?
Bi3 Ca1 Ca4 66.83(4) 5 5 ?
Bi3 Ca1 Ca4 56.55(4) . 5 ?
Bi1 Ca1 Ca4 135.32(6) 2 5 ?
Ce4 Ca1 Ca4 0.0 5 5 ?
Bi2 Ca1 Ce3 54.85(3) 5 26_455 ?
Bi4 Ca1 Ce3 105.51(5) . 26_455 ?
Bi2 Ca1 Ce3 54.67(3) 8_545 26_455 ?
Bi3 Ca1 Ce3 139.73(6) 5 26_455 ?
Bi3 Ca1 Ce3 133.84(5) . 26_455 ?
Bi1 Ca1 Ce3 55.98(3) 2 26_455 ?
Ce4 Ca1 Ce3 108.49(5) 5 26_455 ?
Ca4 Ca1 Ce3 108.49(5) 5 26_455 ?
Bi2 Ca1 Ca3 54.85(3) 5 26_455 ?
Bi4 Ca1 Ca3 105.51(5) . 26_455 ?
Bi2 Ca1 Ca3 54.67(3) 8_545 26_455 ?
Bi3 Ca1 Ca3 139.73(6) 5 26_455 ?
Bi3 Ca1 Ca3 133.84(5) . 26_455 ?
Bi1 Ca1 Ca3 55.98(3) 2 26_455 ?
Ce4 Ca1 Ca3 108.49(5) 5 26_455 ?
Ca4 Ca1 Ca3 108.49(5) 5 26_455 ?
Ce3 Ca1 Ca3 0.0 26_455 26_455 ?
Bi2 Ca1 Ca1 142.01(5) 5 5 ?
Bi4 Ca1 Ca1 53.53(3) . 5 ?
Bi2 Ca1 Ca1 123.55(7) 8_545 5 ?
Bi3 Ca1 Ca1 53.93(4) 5 5 ?
Bi3 Ca1 Ca1 53.60(4) . 5 ?
Bi1 Ca1 Ca1 105.19(5) 2 5 ?
Ce4 Ca1 Ca1 91.79(4) 5 5 ?
Ca4 Ca1 Ca1 91.79(4) 5 5 ?
Ce3 Ca1 Ca1 158.82(3) 26_455 5 ?
Ca3 Ca1 Ca1 158.82(3) 26_455 5 ?
Bi2 Ca1 Ce1 142.01(5) 5 5 ?
Bi4 Ca1 Ce1 53.53(3) . 5 ?
Bi2 Ca1 Ce1 123.55(7) 8_545 5 ?
Bi3 Ca1 Ce1 53.93(4) 5 5 ?
Bi3 Ca1 Ce1 53.60(4) . 5 ?
Bi1 Ca1 Ce1 105.19(5) 2 5 ?
Ce4 Ca1 Ce1 91.79(4) 5 5 ?
Ca4 Ca1 Ce1 91.79(4) 5 5 ?
Ce3 Ca1 Ce1 158.82(3) 26_455 5 ?
Ca3 Ca1 Ce1 158.82(3) 26_455 5 ?
Ca1 Ca1 Ce1 0.00(6) 5 5 ?
Bi2 Ca2 Bi3 165.28(6) 4 2 ?
Bi2 Ca2 Bi3 90.24(4) 4 18_565 ?
Bi3 Ca2 Bi3 98.61(4) 2 18_565 ?
Bi2 Ca2 Bi1 91.66(4) 4 . ?
Bi3 Ca2 Bi1 100.81(5) 2 . ?
Bi3 Ca2 Bi1 84.74(4) 18_565 . ?
Bi2 Ca2 Bi4 91.16(4) 4 . ?
Bi3 Ca2 Bi4 88.96(4) 2 . ?
Bi3 Ca2 Bi4 142.43(5) 18_565 . ?
Bi1 Ca2 Bi4 57.70(3) . . ?
Bi2 Ca2 Mn1 48.46(2) 4 19 ?
Bi3 Ca2 Mn1 117.41(5) 2 19 ?
Bi3 Ca2 Mn1 104.60(4) 18_565 19 ?
Bi1 Ca2 Mn1 138.12(5) . 19 ?
Bi4 Ca2 Mn1 104.23(4) . 19 ?
Bi2 Ca2 Bi2 85.57(4) 4 11_454 ?
Bi3 Ca2 Bi2 79.90(3) 2 11_454 ?
Bi3 Ca2 Bi2 136.29(5) 18_565 11_454 ?
Bi1 Ca2 Bi2 138.79(5) . 11_454 ?
Bi4 Ca2 Bi2 81.22(3) . 11_454 ?
Mn1 Ca2 Bi2 44.261(19) 19 11_454 ?
Bi2 Ca2 Ce4 113.85(6) 4 11_454 ?
Bi3 Ca2 Ce4 54.01(4) 2 11_454 ?
Bi3 Ca2 Ce4 94.49(5) 18_565 11_454 ?
Bi1 Ca2 Ce4 154.49(6) . 11_454 ?
Bi4 Ca2 Ce4 118.92(5) . 11_454 ?
Mn1 Ca2 Ce4 66.74(4) 19 11_454 ?
Bi2 Ca2 Ce4 49.27(3) 11_454 11_454 ?
Bi2 Ca2 Ca4 113.85(6) 4 11_454 ?
Bi3 Ca2 Ca4 54.01(4) 2 11_454 ?
Bi3 Ca2 Ca4 94.49(5) 18_565 11_454 ?
Bi1 Ca2 Ca4 154.49(6) . 11_454 ?
Bi4 Ca2 Ca4 118.92(5) . 11_454 ?
Mn1 Ca2 Ca4 66.74(4) 19 11_454 ?
Bi2 Ca2 Ca4 49.27(3) 11_454 11_454 ?
Ce4 Ca2 Ca4 0.0 11_454 11_454 ?
Bi2 Ca2 Ce3 54.77(4) 4 22_665 ?
Bi3 Ca2 Ce3 139.55(6) 2 22_665 ?
Bi3 Ca2 Ce3 51.95(4) 18_565 22_665 ?
Bi1 Ca2 Ce3 55.20(2) . 22_665 ?
Bi4 Ca2 Ce3 100.22(5) . 22_665 ?
Mn1 Ca2 Ce3 98.51(4) 19 22_665 ?
Bi2 Ca2 Ce3 140.25(5) 11_454 22_665 ?
Ce4 Ca2 Ce3 140.22(6) 11_454 22_665 ?
Ca4 Ca2 Ce3 140.22(6) 11_454 22_665 ?
Bi2 Ca2 Ca3 54.77(4) 4 22_665 ?
Bi3 Ca2 Ca3 139.55(6) 2 22_665 ?
Bi3 Ca2 Ca3 51.95(4) 18_565 22_665 ?
Bi1 Ca2 Ca3 55.20(2) . 22_665 ?
Bi4 Ca2 Ca3 100.22(5) . 22_665 ?
Mn1 Ca2 Ca3 98.51(4) 19 22_665 ?
Bi2 Ca2 Ca3 140.25(5) 11_454 22_665 ?
Ce4 Ca2 Ca3 140.22(6) 11_454 22_665 ?
Ca4 Ca2 Ca3 140.22(6) 11_454 22_665 ?
Ce3 Ca2 Ca3 0.0 22_665 22_665 ?
Bi2 Ca2 Ca1 135.80(5) 4 2 ?
Bi3 Ca2 Ca1 52.23(3) 2 2 ?
Bi3 Ca2 Ca1 107.35(5) 18_565 2 ?
Bi1 Ca2 Ca1 51.76(3) . 2 ?
Bi4 Ca2 Ca1 50.48(3) . 2 ?
Mn1 Ca2 Ca1 147.58(5) 19 2 ?
Bi2 Ca2 Ca1 105.64(4) 11_454 2 ?
Ce4 Ca2 Ca1 105.00(5) 11_454 2 ?
Ca4 Ca2 Ca1 105.00(5) 11_454 2 ?
Ce3 Ca2 Ca1 105.35(5) 22_665 2 ?
Ca3 Ca2 Ca1 105.35(5) 22_665 2 ?
Bi3 Ca3 Bi3 92.03(7) 8_545 5 ?
Bi3 Ca3 Bi2 173.35(3) 8_545 23_656 ?
Bi3 Ca3 Bi2 90.722(10) 5 23_656 ?
Bi3 Ca3 Bi2 90.722(10) 8_545 30_655 ?
Bi3 Ca3 Bi2 173.35(3) 5 30_655 ?
Bi2 Ca3 Bi2 87.19(6) 23_656 30_655 ?
Bi3 Ca3 Bi1 96.63(3) 8_545 25 ?
Bi3 Ca3 Bi1 86.74(3) 5 25 ?
Bi2 Ca3 Bi1 89.57(3) 23_656 25 ?
Bi2 Ca3 Bi1 86.93(3) 30_655 25 ?
Bi3 Ca3 Bi1 86.74(3) 8_545 27_545 ?
Bi3 Ca3 Bi1 96.63(3) 5 27_545 ?
Bi2 Ca3 Bi1 86.93(3) 23_656 27_545 ?
Bi2 Ca3 Bi1 89.57(3) 30_655 27_545 ?
Bi1 Ca3 Bi1 175.16(9) 25 27_545 ?
Bi3 Ca3 Ce4 56.00(3) 8_545 3 ?
Bi3 Ca3 Ce4 118.86(6) 5 3 ?
Bi2 Ca3 Ce4 127.29(6) 23_656 3 ?
Bi2 Ca3 Ce4 58.26(3) 30_655 3 ?
Bi1 Ca3 Ce4 53.63(3) 25 3 ?
Bi1 Ca3 Ce4 126.70(3) 27_545 3 ?
Bi3 Ca3 Ca4 56.00(3) 8_545 3 ?
Bi3 Ca3 Ca4 118.86(6) 5 3 ?
Bi2 Ca3 Ca4 127.29(6) 23_656 3 ?
Bi2 Ca3 Ca4 58.26(3) 30_655 3 ?
Bi1 Ca3 Ca4 53.63(3) 25 3 ?
Bi1 Ca3 Ca4 126.70(3) 27_545 3 ?
Ce4 Ca3 Ca4 0.0 3 3 ?
Bi3 Ca3 Ca4 118.86(6) 8_545 . ?
Bi3 Ca3 Ca4 56.00(3) 5 . ?
Bi2 Ca3 Ca4 58.26(3) 23_656 . ?
Bi2 Ca3 Ca4 127.29(6) 30_655 . ?
Bi1 Ca3 Ca4 126.70(3) 25 . ?
Bi1 Ca3 Ca4 53.63(3) 27_545 . ?
Ce4 Ca3 Ca4 173.7 3 . ?
Ca4 Ca3 Ca4 173.68(10) 3 . ?
Bi3 Ca3 Ca1 129.28(3) 8_545 26 ?
Bi3 Ca3 Ca1 121.18(3) 5 26 ?
Bi2 Ca3 Ca1 53.40(4) 23_656 26 ?
Bi2 Ca3 Ca1 52.85(4) 30_655 26 ?
Bi1 Ca3 Ca1 53.55(3) 25 26 ?
Bi1 Ca3 Ca1 121.62(7) 27_545 26 ?
Ce4 Ca3 Ca1 73.90(4) 3 26 ?
Ca4 Ca3 Ca1 73.90(4) 3 26 ?
Ca4 Ca3 Ca1 111.63(6) . 26 ?
Bi3 Ca3 Ce1 129.28(3) 8_545 26 ?
Bi3 Ca3 Ce1 121.18(3) 5 26 ?
Bi2 Ca3 Ce1 53.40(4) 23_656 26 ?
Bi2 Ca3 Ce1 52.85(4) 30_655 26 ?
Bi1 Ca3 Ce1 53.55(3) 25 26 ?
Bi1 Ca3 Ce1 121.62(7) 27_545 26 ?
Ce4 Ca3 Ce1 73.90(4) 3 26 ?
Ca4 Ca3 Ce1 73.90(4) 3 26 ?
Ca4 Ca3 Ce1 111.63(6) . 26 ?
Ca1 Ca3 Ce1 0.00(5) 26 26 ?
Bi2 Ca4 Bi1 168.46(7) . 27_545 ?
Bi2 Ca4 Bi3 89.61(5) . 4 ?
Bi1 Ca4 Bi3 88.24(5) 27_545 4 ?
Bi2 Ca4 Bi3 89.58(5) . 5 ?
Bi1 Ca4 Bi3 97.79(5) 27_545 5 ?
Bi3 Ca4 Bi3 150.86(7) 4 5 ?
Bi2 Ca4 Bi2 84.56(5) . 23_656 ?
Bi1 Ca4 Bi2 87.02(5) 27_545 23_656 ?
Bi3 Ca4 Bi2 122.36(6) 4 23_656 ?
Bi3 Ca4 Bi2 86.54(5) 5 23_656 ?
Bi2 Ca4 Ca1 55.70(4) . 5 ?
Bi1 Ca4 Ca1 135.83(7) 27_545 5 ?
Bi3 Ca4 Ca1 100.47(6) 4 5 ?
Bi3 Ca4 Ca1 56.08(4) 5 5 ?
Bi2 Ca4 Ca1 121.50(6) 23_656 5 ?
Bi2 Ca4 Ce1 55.70(4) . 5 ?
Bi1 Ca4 Ce1 135.83(7) 27_545 5 ?
Bi3 Ca4 Ce1 100.47(6) 4 5 ?
Bi3 Ca4 Ce1 56.08(4) 5 5 ?
Bi2 Ca4 Ce1 121.50(6) 23_656 5 ?
Ca1 Ca4 Ce1 0.00(7) 5 5 ?
Bi2 Ca4 Ca3 122.15(6) . . ?
Bi1 Ca4 Ca3 57.56(3) 27_545 . ?
Bi3 Ca4 Ca3 144.89(6) 4 . ?
Bi3 Ca4 Ca3 53.51(4) 5 . ?
Bi2 Ca4 Ca3 54.53(5) 23_656 . ?
Ca1 Ca4 Ca3 109.58(6) 5 . ?
Ce1 Ca4 Ca3 109.58(6) 5 . ?
Bi2 Ca4 Bi3 102.75(5) . . ?
Bi1 Ca4 Bi3 88.07(4) 27_545 . ?
Bi3 Ca4 Bi3 80.55(4) 4 . ?
Bi3 Ca4 Bi3 71.24(4) 5 . ?
Bi2 Ca4 Bi3 156.36(6) 23_656 . ?
Ca1 Ca4 Bi3 51.79(4) 5 . ?
Ce1 Ca4 Bi3 51.79(4) 5 . ?
Ca3 Ca4 Bi3 103.89(6) . . ?
Bi2 Ca4 Ce2 65.18(4) . 11_554 ?
Bi1 Ca4 Ce2 104.77(5) 27_545 11_554 ?
Bi3 Ca4 Ce2 52.98(4) 4 11_554 ?
Bi3 Ca4 Ce2 148.45(6) 5 11_554 ?
Bi2 Ca4 Ce2 73.11(5) 23_656 11_554 ?
Ca1 Ca4 Ce2 115.04(6) 5 11_554 ?
Ce1 Ca4 Ce2 115.04(6) 5 11_554 ?
Ca3 Ca4 Ce2 123.61(7) . 11_554 ?
Bi3 Ca4 Ce2 130.43(6) . 11_554 ?
Bi2 Ca4 Ca2 65.18(4) . 11_554 ?
Bi1 Ca4 Ca2 104.77(5) 27_545 11_554 ?
Bi3 Ca4 Ca2 52.98(4) 4 11_554 ?
Bi3 Ca4 Ca2 148.45(6) 5 11_554 ?
Bi2 Ca4 Ca2 73.11(5) 23_656 11_554 ?
Ca1 Ca4 Ca2 115.04(6) 5 11_554 ?
Ce1 Ca4 Ca2 115.04(6) 5 11_554 ?
Ca3 Ca4 Ca2 123.61(7) . 11_554 ?
Bi3 Ca4 Ca2 130.43(6) . 11_554 ?
Ce2 Ca4 Ca2 0.0 11_554 11_554 ?
Bi2 Mn1 Bi2 105.721(8) 8_545 25 ?
Bi2 Mn1 Bi2 117.264(17) 8_545 15_454 ?
Bi2 Mn1 Bi2 105.721(8) 25 15_454 ?
Bi2 Mn1 Bi2 105.721(8) 8_545 26_455 ?
Bi2 Mn1 Bi2 117.264(17) 25 26_455 ?
Bi2 Mn1 Bi2 105.721(8) 15_454 26_455 ?
Bi2 Mn1 Ca2 58.21(3) 8_545 5 ?
Bi2 Mn1 Ca2 156.77(3) 25 5 ?
Bi2 Mn1 Ca2 72.45(3) 15_454 5 ?
Bi2 Mn1 Ca2 84.81(3) 26_455 5 ?
Bi2 Mn1 Ce2 58.21(3) 8_545 5 ?
Bi2 Mn1 Ce2 156.77(3) 25 5 ?
Bi2 Mn1 Ce2 72.45(3) 15_454 5 ?
Bi2 Mn1 Ce2 84.81(3) 26_455 5 ?
Ca2 Mn1 Ce2 0.00(6) 5 5 ?
Bi2 Mn1 Ca2 156.77(3) 8_545 19_556 ?
Bi2 Mn1 Ca2 72.45(3) 25 19_556 ?
Bi2 Mn1 Ca2 84.81(3) 15_454 19_556 ?
Bi2 Mn1 Ca2 58.21(3) 26_455 19_556 ?
Ca2 Mn1 Ca2 129.28(3) 5 19_556 ?
Ce2 Mn1 Ca2 129.3 5 19_556 ?
Bi2 Mn1 Ce2 156.77(3) 8_545 19_556 ?
Bi2 Mn1 Ce2 72.45(3) 25 19_556 ?
Bi2 Mn1 Ce2 84.81(3) 15_454 19_556 ?
Bi2 Mn1 Ce2 58.21(3) 26_455 19_556 ?
Ca2 Mn1 Ce2 129.28(3) 5 19_556 ?
Ce2 Mn1 Ce2 129.28(3) 5 19_556 ?
Ca2 Mn1 Ce2 0.00(6) 19_556 19_556 ?
Bi2 Mn1 Ce2 84.81(3) 8_545 28 ?
Bi2 Mn1 Ce2 58.21(3) 25 28 ?
Bi2 Mn1 Ce2 156.77(3) 15_454 28 ?
Bi2 Mn1 Ce2 72.45(3) 26_455 28 ?
Ca2 Mn1 Ce2 129.28(3) 5 28 ?
Ce2 Mn1 Ce2 129.28(3) 5 28 ?
Ca2 Mn1 Ce2 74.56(5) 19_556 28 ?
Ce2 Mn1 Ce2 74.56(5) 19_556 28 ?
Bi2 Mn1 Ca2 84.81(3) 8_545 28 ?
Bi2 Mn1 Ca2 58.21(3) 25 28 ?
Bi2 Mn1 Ca2 156.77(3) 15_454 28 ?
Bi2 Mn1 Ca2 72.45(3) 26_455 28 ?
Ca2 Mn1 Ca2 129.28(3) 5 28 ?
Ce2 Mn1 Ca2 129.3 5 28 ?
Ca2 Mn1 Ca2 74.56(5) 19_556 28 ?
Ce2 Mn1 Ca2 74.6 19_556 28 ?
Ce2 Mn1 Ca2 0.0 28 28 ?
Bi2 Mn1 Ca2 72.45(3) 8_545 6_455 ?
Bi2 Mn1 Ca2 84.81(3) 25 6_455 ?
Bi2 Mn1 Ca2 58.21(3) 15_454 6_455 ?
Bi2 Mn1 Ca2 156.77(3) 26_455 6_455 ?
Ca2 Mn1 Ca2 74.56(5) 5 6_455 ?
Ce2 Mn1 Ca2 74.6 5 6_455 ?
Ca2 Mn1 Ca2 129.28(3) 19_556 6_455 ?
Ce2 Mn1 Ca2 129.3 19_556 6_455 ?
Ce2 Mn1 Ca2 129.3 28 6_455 ?
Ca2 Mn1 Ca2 129.28(3) 28 6_455 ?
Bi2 Mn1 Ce2 72.45(3) 8_545 6_455 ?
Bi2 Mn1 Ce2 84.81(3) 25 6_455 ?
Bi2 Mn1 Ce2 58.21(3) 15_454 6_455 ?
Bi2 Mn1 Ce2 156.77(3) 26_455 6_455 ?
Ca2 Mn1 Ce2 74.56(5) 5 6_455 ?
Ce2 Mn1 Ce2 74.56(5) 5 6_455 ?
Ca2 Mn1 Ce2 129.28(3) 19_556 6_455 ?
Ce2 Mn1 Ce2 129.28(3) 19_556 6_455 ?
Ce2 Mn1 Ce2 129.28(3) 28 6_455 ?
Ca2 Mn1 Ce2 129.28(3) 28 6_455 ?
Ca2 Mn1 Ce2 0.00(3) 6_455 6_455 ?
Ce4 Bi1 Ca4 0.0 32_565 32_565 ?
Ce4 Bi1 Ce4 80.84(7) 32_565 27 ?
Ca4 Bi1 Ce4 80.84(7) 32_565 27 ?
Ce4 Bi1 Ca4 80.8 32_565 27 ?
Ca4 Bi1 Ca4 80.84(7) 32_565 27 ?
Ce4 Bi1 Ca4 0.0 27 27 ?
Ce4 Bi1 Ce1 88.91(4) 32_565 5 ?
Ca4 Bi1 Ce1 88.91(4) 32_565 5 ?
Ce4 Bi1 Ce1 143.70(5) 27 5 ?
Ca4 Bi1 Ce1 143.70(5) 27 5 ?
Ce4 Bi1 Ca1 88.91(4) 32_565 5 ?
Ca4 Bi1 Ca1 88.91(4) 32_565 5 ?
Ce4 Bi1 Ca1 143.70(5) 27 5 ?
Ca4 Bi1 Ca1 143.70(5) 27 5 ?
Ce1 Bi1 Ca1 0.0 5 5 ?
Ce4 Bi1 Ca1 143.70(5) 32_565 2 ?
Ca4 Bi1 Ca1 143.70(5) 32_565 2 ?
Ce4 Bi1 Ca1 88.91(4) 27 2 ?
Ca4 Bi1 Ca1 88.91(4) 27 2 ?
Ce1 Bi1 Ca1 117.8 5 2 ?
Ca1 Bi1 Ca1 117.77(6) 5 2 ?
Ce4 Bi1 Ce1 143.70(5) 32_565 2 ?
Ca4 Bi1 Ce1 143.70(5) 32_565 2 ?
Ce4 Bi1 Ce1 88.91(4) 27 2 ?
Ca4 Bi1 Ce1 88.91(4) 27 2 ?
Ce1 Bi1 Ce1 117.77(6) 5 2 ?
Ca1 Bi1 Ce1 117.77(6) 5 2 ?
Ca1 Bi1 Ce1 0.00(2) 2 2 ?
Ce4 Bi1 Bi4 139.58(3) 32_565 . ?
Ca4 Bi1 Bi4 139.58(3) 32_565 . ?
Ce4 Bi1 Bi4 139.58(4) 27 . ?
Ca4 Bi1 Bi4 139.58(4) 27 . ?
Ce1 Bi1 Bi4 58.88(3) 5 . ?
Ca1 Bi1 Bi4 58.88(3) 5 . ?
Ca1 Bi1 Bi4 58.88(3) 2 . ?
Ce1 Bi1 Bi4 58.88(3) 2 . ?
Ce4 Bi1 Ca2 138.64(4) 32_565 . ?
Ca4 Bi1 Ca2 138.64(4) 32_565 . ?
Ce4 Bi1 Ca2 86.52(4) 27 . ?
Ca4 Bi1 Ca2 86.52(4) 27 . ?
Ce1 Bi1 Ca2 78.46(4) 5 . ?
Ca1 Bi1 Ca2 78.46(4) 5 . ?
Ca1 Bi1 Ca2 74.44(4) 2 . ?
Ce1 Bi1 Ca2 74.44(4) 2 . ?
Bi4 Bi1 Ca2 63.06(3) . . ?
Ce4 Bi1 Ce2 86.52(4) 32_565 6_455 ?
Ca4 Bi1 Ce2 86.52(4) 32_565 6_455 ?
Ce4 Bi1 Ce2 138.64(4) 27 6_455 ?
Ca4 Bi1 Ce2 138.64(4) 27 6_455 ?
Ce1 Bi1 Ce2 74.44(4) 5 6_455 ?
Ca1 Bi1 Ce2 74.44(4) 5 6_455 ?
Ca1 Bi1 Ce2 78.46(4) 2 6_455 ?
Ce1 Bi1 Ce2 78.46(4) 2 6_455 ?
Bi4 Bi1 Ce2 63.06(3) . 6_455 ?
Ca2 Bi1 Ce2 126.1 . 6_455 ?
Mn1 Bi2 Ce2 73.33(3) 25 4 ?
Mn1 Bi2 Ca2 73.33(3) 25 4 ?
Ce2 Bi2 Ca2 0.0 4 4 ?
Mn1 Bi2 Ca4 85.72(4) 25 . ?
Ce2 Bi2 Ca4 141.33(5) 4 . ?
Ca2 Bi2 Ca4 141.33(5) 4 . ?
Mn1 Bi2 Ce1 137.99(3) 25 5 ?
Ce2 Bi2 Ce1 145.11(4) 4 5 ?
Ca2 Bi2 Ce1 145.11(4) 4 5 ?
Ca4 Bi2 Ce1 68.97(5) . 5 ?
Mn1 Bi2 Ca1 137.99(3) 25 5 ?
Ce2 Bi2 Ca1 145.11(4) 4 5 ?
Ca2 Bi2 Ca1 145.11(4) 4 5 ?
Ca4 Bi2 Ca1 68.97(5) . 5 ?
Ce1 Bi2 Ca1 0.0 5 5 ?
Mn1 Bi2 Ca1 130.03(3) 25 7_554 ?
Ce2 Bi2 Ca1 81.66(4) 4 7_554 ?
Ca2 Bi2 Ca1 81.66(4) 4 7_554 ?
Ca4 Bi2 Ca1 88.02(5) . 7_554 ?
Ce1 Bi2 Ca1 83.5 5 7_554 ?
Ca1 Bi2 Ca1 83.52(5) 5 7_554 ?
Mn1 Bi2 Ce1 130.03(3) 25 7_554 ?
Ce2 Bi2 Ce1 81.66(4) 4 7_554 ?
Ca2 Bi2 Ce1 81.66(4) 4 7_554 ?
Ca4 Bi2 Ce1 88.02(5) . 7_554 ?
Ce1 Bi2 Ce1 83.52(5) 5 7_554 ?
Ca1 Bi2 Ce1 83.52(5) 5 7_554 ?
Ca1 Bi2 Ce1 0.00(9) 7_554 7_554 ?
Mn1 Bi2 Ce3 135.41(3) 25 22_665 ?
Ce2 Bi2 Ce3 73.11(4) 4 22_665 ?
Ca2 Bi2 Ce3 73.11(4) 4 22_665 ?
Ca4 Bi2 Ce3 138.00(5) . 22_665 ?
Ce1 Bi2 Ce3 72.30(4) 5 22_665 ?
Ca1 Bi2 Ce3 72.30(4) 5 22_665 ?
Ca1 Bi2 Ce3 71.92(4) 7_554 22_665 ?
Ce1 Bi2 Ce3 71.92(4) 7_554 22_665 ?
Mn1 Bi2 Ca3 135.41(3) 25 22_665 ?
Ce2 Bi2 Ca3 73.11(4) 4 22_665 ?
Ca2 Bi2 Ca3 73.11(4) 4 22_665 ?
Ca4 Bi2 Ca3 138.00(5) . 22_665 ?
Ce1 Bi2 Ca3 72.30(4) 5 22_665 ?
Ca1 Bi2 Ca3 72.30(4) 5 22_665 ?
Ca1 Bi2 Ca3 71.92(4) 7_554 22_665 ?
Ce1 Bi2 Ca3 71.92(4) 7_554 22_665 ?
Ce3 Bi2 Ca3 0.0 22_665 22_665 ?
Mn1 Bi2 Ce4 81.21(3) 25 32_565 ?
Ce2 Bi2 Ce4 84.62(4) 4 32_565 ?
Ca2 Bi2 Ce4 84.62(4) 4 32_565 ?
Ca4 Bi2 Ce4 124.5 . 32_565 ?
Ce1 Bi2 Ce4 86.24(4) 5 32_565 ?
Ca1 Bi2 Ce4 86.24(4) 5 32_565 ?
Ca1 Bi2 Ce4 139.07(4) 7_554 32_565 ?
Ce1 Bi2 Ce4 139.07(4) 7_554 32_565 ?
Ce3 Bi2 Ce4 67.21(4) 22_665 32_565 ?
Ca3 Bi2 Ce4 67.21(4) 22_665 32_565 ?
Ce3 Bi3 Ca3 0.0 5 5 ?
Ce3 Bi3 Ce2 140.09(3) 5 2 ?
Ca3 Bi3 Ce2 140.09(3) 5 2 ?
Ce3 Bi3 Ca2 140.09(3) 5 2 ?
Ca3 Bi3 Ca2 140.09(3) 5 2 ?
Ce2 Bi3 Ca2 0.0 2 2 ?
Ce3 Bi3 Ce1 124.89(4) 5 5 ?
Ca3 Bi3 Ce1 124.89(4) 5 5 ?
Ce2 Bi3 Ce1 77.43(4) 2 5 ?
Ca2 Bi3 Ce1 77.43(4) 2 5 ?
Ce3 Bi3 Ca1 124.89(4) 5 5 ?
Ca3 Bi3 Ca1 124.89(4) 5 5 ?
Ce2 Bi3 Ca1 77.43(4) 2 5 ?
Ca2 Bi3 Ca1 77.43(4) 2 5 ?
Ce1 Bi3 Ca1 0.0 5 5 ?
Ce3 Bi3 Ce4 75.60(4) 5 4 ?
Ca3 Bi3 Ce4 75.60(4) 5 4 ?
Ce2 Bi3 Ce4 73.01(5) 2 4 ?
Ca2 Bi3 Ce4 73.01(5) 2 4 ?
Ce1 Bi3 Ce4 87.03(5) 5 4 ?
Ca1 Bi3 Ce4 87.03(5) 5 4 ?
Ce3 Bi3 Ca4 75.60(4) 5 4 ?
Ca3 Bi3 Ca4 75.60(4) 5 4 ?
Ce2 Bi3 Ca4 73.01(5) 2 4 ?
Ca2 Bi3 Ca4 73.01(5) 2 4 ?
Ce1 Bi3 Ca4 87.03(5) 5 4 ?
Ca1 Bi3 Ca4 87.03(5) 5 4 ?
Ce4 Bi3 Ca4 0.0 4 4 ?
Ce3 Bi3 Ca1 137.85(4) 5 . ?
Ca3 Bi3 Ca1 137.85(4) 5 . ?
Ce2 Bi3 Ca1 76.79(4) 2 . ?
Ca2 Bi3 Ca1 76.79(4) 2 . ?
Ce1 Bi3 Ca1 72.5 5 . ?
Ca1 Bi3 Ca1 72.47(5) 5 . ?
Ce4 Bi3 Ca1 146.53(5) 4 . ?
Ca4 Bi3 Ca1 146.53(5) 4 . ?
Ce3 Bi3 Ce4 70.49(4) 5 5 ?
Ca3 Bi3 Ce4 70.49(4) 5 5 ?
Ce2 Bi3 Ce4 137.65(5) 2 5 ?
Ca2 Bi3 Ce4 137.65(5) 2 5 ?
Ce1 Bi3 Ce4 110.73(5) 5 5 ?
Ca1 Bi3 Ce4 110.73(5) 5 5 ?
Ce4 Bi3 Ce4 146.03(5) 4 5 ?
Ca4 Bi3 Ce4 146.03(5) 4 5 ?
Ca1 Bi3 Ce4 67.37(5) . 5 ?
Ce3 Bi3 Ca4 70.49(4) 5 5 ?
Ca3 Bi3 Ca4 70.49(4) 5 5 ?
Ce2 Bi3 Ca4 137.65(5) 2 5 ?
Ca2 Bi3 Ca4 137.65(5) 2 5 ?
Ce1 Bi3 Ca4 110.73(5) 5 5 ?
Ca1 Bi3 Ca4 110.73(5) 5 5 ?
Ce4 Bi3 Ca4 146.0 4 5 ?
Ca4 Bi3 Ca4 146.03(5) 4 5 ?
Ca1 Bi3 Ca4 67.37(5) . 5 ?
Ce4 Bi3 Ca4 0.0 5 5 ?
Ce1 Bi4 Ce1 72.93(6) 6_455 2 ?
Ce1 Bi4 Ca1 0.0 6_455 6_455 ?
Ce1 Bi4 Ca1 72.9 2 6_455 ?
Ce1 Bi4 Ca1 72.9 6_455 2 ?
Ce1 Bi4 Ca1 0.0 2 2 ?
Ca1 Bi4 Ca1 72.93(6) 6_455 2 ?
Ce1 Bi4 Ce1 142.43(6) 6_455 5 ?
Ce1 Bi4 Ce1 120.06(6) 2 5 ?
Ca1 Bi4 Ce1 142.43(6) 6_455 5 ?
Ca1 Bi4 Ce1 120.06(6) 2 5 ?
Ce1 Bi4 Ca1 142.4 6_455 5 ?
Ce1 Bi4 Ca1 120.1 2 5 ?
Ca1 Bi4 Ca1 142.43(6) 6_455 5 ?
Ca1 Bi4 Ca1 120.06(6) 2 5 ?
Ce1 Bi4 Ca1 0.0 5 5 ?
Ce1 Bi4 Ca1 120.1 6_455 . ?
Ce1 Bi4 Ca1 142.4 2 . ?
Ca1 Bi4 Ca1 120.06(6) 6_455 . ?
Ca1 Bi4 Ca1 142.43(6) 2 . ?
Ce1 Bi4 Ca1 72.9 5 . ?
Ca1 Bi4 Ca1 72.93(6) 5 . ?
Ce1 Bi4 Bi1 60.03(3) 6_455 2 ?
Ce1 Bi4 Bi1 119.97(3) 2 2 ?
Ca1 Bi4 Bi1 60.03(3) 6_455 2 ?
Ca1 Bi4 Bi1 119.97(3) 2 2 ?
Ce1 Bi4 Bi1 119.97(3) 5 2 ?
Ca1 Bi4 Bi1 119.97(3) 5 2 ?
Ca1 Bi4 Bi1 60.03(3) . 2 ?
Ce1 Bi4 Bi1 119.97(3) 6_455 . ?
Ce1 Bi4 Bi1 60.03(3) 2 . ?
Ca1 Bi4 Bi1 119.97(3) 6_455 . ?
Ca1 Bi4 Bi1 60.03(3) 2 . ?
Ce1 Bi4 Bi1 60.03(3) 5 . ?
Ca1 Bi4 Bi1 60.03(3) 5 . ?
Ca1 Bi4 Bi1 119.97(3) . . ?
Bi1 Bi4 Bi1 180.0 2 . ?
Ce1 Bi4 Ca2 73.63(4) 6_455 . ?
Ce1 Bi4 Ca2 73.22(4) 2 . ?
Ca1 Bi4 Ca2 73.63(4) 6_455 . ?
Ca1 Bi4 Ca2 73.22(4) 2 . ?
Ce1 Bi4 Ca2 77.16(4) 5 . ?
Ca1 Bi4 Ca2 77.16(4) 5 . ?
Ca1 Bi4 Ca2 142.45(4) . . ?
Bi1 Bi4 Ca2 120.76(3) 2 . ?
Bi1 Bi4 Ca2 59.24(3) . . ?


_refine_diff_density_max         3.853
_refine_diff_density_min         -1.614
_refine_diff_density_rms         0.402

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1577798'
_audit_update_record             
;
2017-10-02 deposited with the CCDC.
2017-11-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Bi11 Ca13.34 Mn Pr0.66'
_chemical_formula_weight         2981.64

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 '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'

_space_group_crystal_system      tetragonal
_space_group_IT_number           142
_space_group_name_H-M_alt        'I 41/a c d'
_space_group_name_Hall           '-I 4bd 2c'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+1/4, x+3/4, z+1/4'
'y+1/4, -x+1/4, z+3/4'
'-x+1/2, y, -z'
'x, -y, -z+1/2'
'y+1/4, x+3/4, -z+3/4'
'-y+1/4, -x+1/4, -z+1/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+3/4, x+5/4, z+3/4'
'y+3/4, -x+3/4, z+5/4'
'-x+1, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1'
'y+3/4, x+5/4, -z+5/4'
'-y+3/4, -x+3/4, -z+3/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-1/4, -x-3/4, -z-1/4'
'-y-1/4, x-1/4, -z-3/4'
'x-1/2, -y, z'
'-x, y, z-1/2'
'-y-1/4, -x-3/4, z-3/4'
'y-1/4, x-1/4, z-1/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y+1/4, -x-1/4, -z+1/4'
'-y+1/4, x+1/4, -z-1/4'
'x, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z'
'-y+1/4, -x-1/4, z-1/4'
'y+1/4, x+1/4, z+1/4'

_cell_length_a                   17.0288(19)
_cell_length_b                   17.0288(19)
_cell_length_c                   22.497(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6523.6(16)
_cell_formula_units_Z            8
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    2501
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      30.15

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    6.072
_exptl_crystal_F_000             9951
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    62.531
_shelx_estimated_absorpt_T_min   0.033
_shelx_estimated_absorpt_T_max   0.062
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1679
_exptl_absorpt_correction_T_max  0.4326
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19216
_diffrn_reflns_av_unetI/netI     0.0755
_diffrn_reflns_av_R_equivalents  0.1001
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.392
_diffrn_reflns_theta_max         30.253
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2442
_reflns_number_gt                2033
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+30.7848P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.000027(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2442
_refine_ls_number_parameters     66
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0477
_refine_ls_R_factor_gt           0.0367
_refine_ls_wR_factor_ref         0.0856
_refine_ls_wR_factor_gt          0.0807
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ca1 Ca 0.04121(10) 0.07376(10) 0.17178(7) 0.0109(6) Uani 0.954(4) 1 d . . P . .
Pr1 Pr 0.04121(10) 0.07376(10) 0.17178(7) 0.0109(6) Uani 0.046(4) 1 d . . P . .
Ca2 Ca 0.02341(10) 0.37642(9) 0.00310(7) 0.0135(6) Uani 0.920(4) 1 d . . P . .
Pr2 Pr 0.02341(10) 0.37642(9) 0.00310(7) 0.0135(6) Uani 0.080(4) 1 d . . P . .
Ca3 Ca 0.35332(15) 0.0000 0.2500 0.0112(8) Uani 0.974(5) 2 d S T P . .
Pr3 Pr 0.35332(15) 0.0000 0.2500 0.0112(8) Uani 0.026(5) 2 d S T P . .
Ca4 Ca 0.34123(12) 0.07232(11) 0.09272(7) 0.0148(6) Uani 0.973(4) 1 d . . P . .
Pr4 Pr 0.34123(12) 0.07232(11) 0.09272(7) 0.0148(6) Uani 0.027(4) 1 d . . P . .
Mn1 Mn 0.0000 0.2500 0.3750 0.0100(6) Uani 1 4 d S T P . .
Bi1 Bi 0.13842(2) 0.38842(2) 0.1250 0.00881(12) Uani 1 2 d S T P . .
Bi2 Bi 0.35868(2) 0.25588(2) 0.05973(2) 0.00989(11) Uani 1 1 d . . . . .
Bi3 Bi 0.12963(2) 0.02732(2) 0.04683(2) 0.01036(11) Uani 1 1 d . . . . .
Bi4 Bi 0.0000 0.2500 0.1250 0.00906(15) Uani 1 4 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Ca1 Bi2 3.2355(17) 8 ?
Ca1 Bi4 3.2568(17) . ?
Ca1 Bi2 3.2601(16) 3_545 ?
Ca1 Bi3 3.2677(17) 8 ?
Ca1 Bi3 3.2854(16) . ?
Ca1 Bi1 3.2983(17) 10_454 ?
Ca1 Pr4 3.661(3) 8 ?
Ca1 Ca4 3.661(3) 8 ?
Ca1 Pr3 3.862(3) 18_556 ?
Ca1 Ca3 3.862(3) 18_556 ?
Ca1 Ca1 3.873(3) 8 ?
Ca1 Pr1 3.873(3) 8 ?
Ca2 Bi2 3.2005(17) 5 ?
Ca2 Bi3 3.2320(18) 10_454 ?
Ca2 Bi3 3.3371(17) 26 ?
Ca2 Bi1 3.3761(17) . ?
Ca2 Bi4 3.5092(16) . ?
Ca2 Mn1 3.6192(16) 29_554 ?
Ca2 Bi2 3.8655(17) 14_454 ?
Ca2 Pr3 3.8746(18) 27_565 ?
Ca2 Ca3 3.8746(18) 27_565 ?
Ca2 Pr4 3.877(3) 14_454 ?
Ca2 Ca4 3.877(3) 14_454 ?
Ca2 Ca1 4.041(2) 10_454 ?
Ca3 Bi3 3.2031(18) 3_545 ?
Ca3 Bi3 3.2031(18) 8 ?
Ca3 Bi2 3.3136(19) 20_656 ?
Ca3 Bi2 3.3136(19) 23_666 ?
Ca3 Bi1 3.3967(4) 25 ?
Ca3 Bi1 3.3967(4) 20_656 ?
Ca3 Ca4 3.7522(17) . ?
Ca3 Pr4 3.7522(17) 6 ?
Ca3 Ca4 3.7522(17) 6 ?
Ca3 Ca1 3.862(3) 18_656 ?
Ca3 Pr1 3.862(3) 18_656 ?
Ca4 Bi2 3.2264(19) . ?
Ca4 Bi1 3.2334(19) 20_656 ?
Ca4 Bi3 3.2695(17) 5 ?
Ca4 Bi3 3.3044(18) 8 ?
Ca4 Bi2 3.461(2) 20_656 ?
Ca4 Ca1 3.661(3) 8 ?
Ca4 Pr1 3.661(3) 8 ?
Ca4 Bi3 3.826(2) . ?
Ca4 Pr2 3.877(3) 14_554 ?
Ca4 Ca2 3.877(3) 14_554 ?
Mn1 Bi2 2.8209(4) 3_545 ?
Mn1 Bi2 2.8209(4) 25 ?
Mn1 Bi2 2.8209(4) 12_454 ?
Mn1 Bi2 2.8209(4) 18_556 ?
Mn1 Ca2 3.6192(16) 8 ?
Mn1 Pr2 3.6192(16) 8 ?
Mn1 Ca2 3.6192(16) 22_556 ?
Mn1 Pr2 3.6192(16) 22_556 ?
Mn1 Ca2 3.6192(16) 29 ?
Mn1 Pr2 3.6192(16) 29 ?
Mn1 Ca2 3.6192(16) 15_444 ?
Mn1 Pr2 3.6192(16) 15_444 ?
Bi1 Pr4 3.2334(19) 27_565 ?
Bi1 Ca4 3.2334(19) 27_565 ?
Bi1 Pr4 3.2334(19) 30 ?
Bi1 Ca4 3.2334(19) 30 ?
Bi1 Pr1 3.2984(17) 8 ?
Bi1 Ca1 3.2984(17) 8 ?
Bi1 Ca1 3.2984(17) 10_454 ?
Bi1 Pr1 3.2984(17) 10_454 ?
Bi1 Bi4 3.3335(6) . ?
Bi1 Pr2 3.3762(17) 15_444 ?
Bi2 Mn1 2.8209(4) 25 ?
Bi2 Pr2 3.2005(17) 5 ?
Bi2 Ca2 3.2005(17) 5 ?
Bi2 Ca1 3.2354(17) 8 ?
Bi2 Pr1 3.2354(17) 8 ?
Bi2 Ca1 3.2602(16) 4_554 ?
Bi2 Pr1 3.2602(16) 4_554 ?
Bi2 Pr3 3.3135(19) 27_565 ?
Bi2 Ca3 3.3135(19) 27_565 ?
Bi2 Pr4 3.461(2) 27_565 ?
Bi3 Pr3 3.2031(18) 4_554 ?
Bi3 Ca3 3.2031(18) 4_554 ?
Bi3 Pr2 3.2320(18) 10_454 ?
Bi3 Ca2 3.2320(18) 10_454 ?
Bi3 Pr1 3.2677(17) 8 ?
Bi3 Ca1 3.2677(17) 8 ?
Bi3 Pr4 3.2694(18) 5 ?
Bi3 Ca4 3.2694(18) 5 ?
Bi3 Pr4 3.3044(18) 8 ?
Bi3 Ca4 3.3044(18) 8 ?
Bi4 Pr1 3.2568(17) 15_444 ?
Bi4 Ca1 3.2568(17) 15_444 ?
Bi4 Pr1 3.2568(17) 10_454 ?
Bi4 Ca1 3.2568(17) 10_454 ?
Bi4 Pr1 3.2568(17) 8 ?
Bi4 Ca1 3.2568(17) 8 ?
Bi4 Bi1 3.3335(6) 10_454 ?

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
Bi2 Ca1 Bi4 150.81(6) 8 . ?
Bi2 Ca1 Bi2 89.53(4) 8 3_545 ?
Bi4 Ca1 Bi2 94.96(4) . 3_545 ?
Bi2 Ca1 Bi3 116.09(5) 8 8 ?
Bi4 Ca1 Bi3 92.85(4) . 8 ?
Bi2 Ca1 Bi3 89.00(4) 3_545 8 ?
Bi2 Ca1 Bi3 89.57(4) 8 . ?
Bi4 Ca1 Bi3 92.53(4) . . ?
Bi2 Ca1 Bi3 166.20(6) 3_545 . ?
Bi3 Ca1 Bi3 79.05(4) 8 . ?
Bi2 Ca1 Bi1 89.92(4) 8 10_454 ?
Bi4 Ca1 Bi1 61.13(3) . 10_454 ?
Bi2 Ca1 Bi1 92.29(4) 3_545 10_454 ?
Bi3 Ca1 Bi1 153.97(6) 8 10_454 ?
Bi3 Ca1 Bi1 101.48(4) . 10_454 ?
Bi2 Ca1 Pr4 55.38(4) 8 8 ?
Bi4 Ca1 Pr4 144.61(6) . 8 ?
Bi2 Ca1 Pr4 112.39(5) 3_545 8 ?
Bi3 Ca1 Pr4 66.76(4) 8 8 ?
Bi3 Ca1 Pr4 56.50(4) . 8 ?
Bi1 Ca1 Pr4 135.25(6) 10_454 8 ?
Bi2 Ca1 Ca4 55.38(4) 8 8 ?
Bi4 Ca1 Ca4 144.61(6) . 8 ?
Bi2 Ca1 Ca4 112.39(5) 3_545 8 ?
Bi3 Ca1 Ca4 66.76(4) 8 8 ?
Bi3 Ca1 Ca4 56.50(4) . 8 ?
Bi1 Ca1 Ca4 135.25(6) 10_454 8 ?
Pr4 Ca1 Ca4 0.0 8 8 ?
Bi2 Ca1 Pr3 54.81(3) 8 18_556 ?
Bi4 Ca1 Pr3 105.57(5) . 18_556 ?
Bi2 Ca1 Pr3 54.67(3) 3_545 18_556 ?
Bi3 Ca1 Pr3 139.82(5) 8 18_556 ?
Bi3 Ca1 Pr3 133.73(5) . 18_556 ?
Bi1 Ca1 Pr3 55.98(3) 10_454 18_556 ?
Pr4 Ca1 Pr3 108.48(5) 8 18_556 ?
Ca4 Ca1 Pr3 108.48(5) 8 18_556 ?
Bi2 Ca1 Ca3 54.81(3) 8 18_556 ?
Bi4 Ca1 Ca3 105.57(5) . 18_556 ?
Bi2 Ca1 Ca3 54.67(3) 3_545 18_556 ?
Bi3 Ca1 Ca3 139.82(5) 8 18_556 ?
Bi3 Ca1 Ca3 133.73(5) . 18_556 ?
Bi1 Ca1 Ca3 55.98(3) 10_454 18_556 ?
Pr4 Ca1 Ca3 108.48(5) 8 18_556 ?
Ca4 Ca1 Ca3 108.48(5) 8 18_556 ?
Pr3 Ca1 Ca3 0.0 18_556 18_556 ?
Bi2 Ca1 Ca1 141.91(5) 8 8 ?
Bi4 Ca1 Ca1 53.51(3) . 8 ?
Bi2 Ca1 Ca1 123.71(6) 3_545 8 ?
Bi3 Ca1 Ca1 53.98(4) 8 8 ?
Bi3 Ca1 Ca1 53.56(4) . 8 ?
Bi1 Ca1 Ca1 105.15(4) 10_454 8 ?
Pr4 Ca1 Ca1 91.74(4) 8 8 ?
Ca4 Ca1 Ca1 91.74(4) 8 8 ?
Pr3 Ca1 Ca1 158.84(3) 18_556 8 ?
Ca3 Ca1 Ca1 158.84(3) 18_556 8 ?
Bi2 Ca1 Pr1 141.91(5) 8 8 ?
Bi4 Ca1 Pr1 53.51(3) . 8 ?
Bi2 Ca1 Pr1 123.71(6) 3_545 8 ?
Bi3 Ca1 Pr1 53.98(4) 8 8 ?
Bi3 Ca1 Pr1 53.56(4) . 8 ?
Bi1 Ca1 Pr1 105.15(4) 10_454 8 ?
Pr4 Ca1 Pr1 91.74(4) 8 8 ?
Ca4 Ca1 Pr1 91.74(4) 8 8 ?
Pr3 Ca1 Pr1 158.84(3) 18_556 8 ?
Ca3 Ca1 Pr1 158.84(3) 18_556 8 ?
Ca1 Ca1 Pr1 0.00(5) 8 8 ?
Bi2 Ca2 Bi3 164.92(6) 5 10_454 ?
Bi2 Ca2 Bi3 90.29(4) 5 26 ?
Bi3 Ca2 Bi3 98.57(4) 10_454 26 ?
Bi2 Ca2 Bi1 91.92(4) 5 . ?
Bi3 Ca2 Bi1 100.94(4) 10_454 . ?
Bi3 Ca2 Bi1 84.97(4) 26 . ?
Bi2 Ca2 Bi4 91.31(4) 5 . ?
Bi3 Ca2 Bi4 88.95(4) 10_454 . ?
Bi3 Ca2 Bi4 142.84(5) 26 . ?
Bi1 Ca2 Bi4 57.87(3) . . ?
Bi2 Ca2 Mn1 48.39(2) 5 29_554 ?
Bi3 Ca2 Mn1 117.08(5) 10_454 29_554 ?
Bi3 Ca2 Mn1 104.46(4) 26 29_554 ?
Bi1 Ca2 Mn1 138.30(5) . 29_554 ?
Bi4 Ca2 Mn1 104.17(4) . 29_554 ?
Bi2 Ca2 Bi2 85.41(4) 5 14_454 ?
Bi3 Ca2 Bi2 79.73(4) 10_454 14_454 ?
Bi3 Ca2 Bi2 135.98(5) 26 14_454 ?
Bi1 Ca2 Bi2 138.87(5) . 14_454 ?
Bi4 Ca2 Bi2 81.13(3) . 14_454 ?
Mn1 Ca2 Bi2 44.129(19) 29_554 14_454 ?
Bi2 Ca2 Pr3 54.86(4) 5 27_565 ?
Bi3 Ca2 Pr3 139.76(6) 10_454 27_565 ?
Bi3 Ca2 Pr3 52.09(4) 26 27_565 ?
Bi1 Ca2 Pr3 55.35(3) . 27_565 ?
Bi4 Ca2 Pr3 100.47(5) . 27_565 ?
Mn1 Ca2 Pr3 98.53(4) 29_554 27_565 ?
Bi2 Ca2 Pr3 140.17(5) 14_454 27_565 ?
Bi2 Ca2 Ca3 54.86(4) 5 27_565 ?
Bi3 Ca2 Ca3 139.76(6) 10_454 27_565 ?
Bi3 Ca2 Ca3 52.09(4) 26 27_565 ?
Bi1 Ca2 Ca3 55.35(3) . 27_565 ?
Bi4 Ca2 Ca3 100.47(5) . 27_565 ?
Mn1 Ca2 Ca3 98.53(4) 29_554 27_565 ?
Bi2 Ca2 Ca3 140.17(5) 14_454 27_565 ?
Pr3 Ca2 Ca3 0.0 27_565 27_565 ?
Bi2 Ca2 Pr4 113.63(5) 5 14_454 ?
Bi3 Ca2 Pr4 53.84(4) 10_454 14_454 ?
Bi3 Ca2 Pr4 94.20(5) 26 14_454 ?
Bi1 Ca2 Pr4 154.44(6) . 14_454 ?
Bi4 Ca2 Pr4 118.80(5) . 14_454 ?
Mn1 Ca2 Pr4 66.61(4) 29_554 14_454 ?
Bi2 Ca2 Pr4 49.25(3) 14_454 14_454 ?
Pr3 Ca2 Pr4 140.07(5) 27_565 14_454 ?
Ca3 Ca2 Pr4 140.07(5) 27_565 14_454 ?
Bi2 Ca2 Ca4 113.63(5) 5 14_454 ?
Bi3 Ca2 Ca4 53.84(4) 10_454 14_454 ?
Bi3 Ca2 Ca4 94.20(5) 26 14_454 ?
Bi1 Ca2 Ca4 154.44(6) . 14_454 ?
Bi4 Ca2 Ca4 118.80(5) . 14_454 ?
Mn1 Ca2 Ca4 66.61(4) 29_554 14_454 ?
Bi2 Ca2 Ca4 49.25(3) 14_454 14_454 ?
Pr3 Ca2 Ca4 140.07(5) 27_565 14_454 ?
Ca3 Ca2 Ca4 140.07(5) 27_565 14_454 ?
Pr4 Ca2 Ca4 0.0 14_454 14_454 ?
Bi2 Ca2 Ca1 136.07(6) 5 10_454 ?
Bi3 Ca2 Ca1 52.28(3) 10_454 10_454 ?
Bi3 Ca2 Ca1 107.58(5) 26 10_454 ?
Bi1 Ca2 Ca1 51.87(3) . 10_454 ?
Bi4 Ca2 Ca1 50.51(3) . 10_454 ?
Mn1 Ca2 Ca1 147.42(5) 29_554 10_454 ?
Bi2 Ca2 Ca1 105.55(4) 14_454 10_454 ?
Pr3 Ca2 Ca1 105.63(4) 27_565 10_454 ?
Ca3 Ca2 Ca1 105.63(4) 27_565 10_454 ?
Pr4 Ca2 Ca1 104.89(5) 14_454 10_454 ?
Ca4 Ca2 Ca1 104.89(5) 14_454 10_454 ?
Bi3 Ca3 Bi3 92.03(7) 3_545 8 ?
Bi3 Ca3 Bi2 173.38(2) 3_545 20_656 ?
Bi3 Ca3 Bi2 90.673(10) 8 20_656 ?
Bi3 Ca3 Bi2 90.673(10) 3_545 23_666 ?
Bi3 Ca3 Bi2 173.38(2) 8 23_666 ?
Bi2 Ca3 Bi2 87.29(6) 20_656 23_666 ?
Bi3 Ca3 Bi1 96.57(3) 3_545 25 ?
Bi3 Ca3 Bi1 86.74(3) 8 25 ?
Bi2 Ca3 Bi1 89.62(3) 20_656 25 ?
Bi2 Ca3 Bi1 86.95(3) 23_666 25 ?
Bi3 Ca3 Bi1 86.74(3) 3_545 20_656 ?
Bi3 Ca3 Bi1 96.57(3) 8 20_656 ?
Bi2 Ca3 Bi1 86.95(3) 20_656 20_656 ?
Bi2 Ca3 Bi1 89.62(3) 23_666 20_656 ?
Bi1 Ca3 Bi1 175.25(9) 25 20_656 ?
Bi3 Ca3 Ca4 118.82(6) 3_545 . ?
Bi3 Ca3 Ca4 56.06(3) 8 . ?
Bi2 Ca3 Ca4 58.26(3) 20_656 . ?
Bi2 Ca3 Ca4 127.26(6) 23_666 . ?
Bi1 Ca3 Ca4 126.82(3) 25 . ?
Bi1 Ca3 Ca4 53.50(3) 20_656 . ?
Bi3 Ca3 Pr4 56.06(3) 3_545 6 ?
Bi3 Ca3 Pr4 118.82(6) 8 6 ?
Bi2 Ca3 Pr4 127.26(6) 20_656 6 ?
Bi2 Ca3 Pr4 58.26(3) 23_666 6 ?
Bi1 Ca3 Pr4 53.50(3) 25 6 ?
Bi1 Ca3 Pr4 126.82(3) 20_656 6 ?
Ca4 Ca3 Pr4 173.7 . 6 ?
Bi3 Ca3 Ca4 56.06(3) 3_545 6 ?
Bi3 Ca3 Ca4 118.82(6) 8 6 ?
Bi2 Ca3 Ca4 127.26(6) 20_656 6 ?
Bi2 Ca3 Ca4 58.26(3) 23_666 6 ?
Bi1 Ca3 Ca4 53.50(3) 25 6 ?
Bi1 Ca3 Ca4 126.82(3) 20_656 6 ?
Ca4 Ca3 Ca4 173.71(10) . 6 ?
Pr4 Ca3 Ca4 0.0 6 6 ?
Bi3 Ca3 Ca1 129.32(3) 3_545 18_656 ?
Bi3 Ca3 Ca1 121.14(3) 8 18_656 ?
Bi2 Ca3 Ca1 53.39(4) 20_656 18_656 ?
Bi2 Ca3 Ca1 52.94(4) 23_666 18_656 ?
Bi1 Ca3 Ca1 53.59(3) 25 18_656 ?
Bi1 Ca3 Ca1 121.66(7) 20_656 18_656 ?
Ca4 Ca3 Ca1 111.62(6) . 18_656 ?
Pr4 Ca3 Ca1 73.89(4) 6 18_656 ?
Ca4 Ca3 Ca1 73.89(4) 6 18_656 ?
Bi3 Ca3 Pr1 129.32(3) 3_545 18_656 ?
Bi3 Ca3 Pr1 121.14(3) 8 18_656 ?
Bi2 Ca3 Pr1 53.39(4) 20_656 18_656 ?
Bi2 Ca3 Pr1 52.94(4) 23_666 18_656 ?
Bi1 Ca3 Pr1 53.59(3) 25 18_656 ?
Bi1 Ca3 Pr1 121.66(7) 20_656 18_656 ?
Ca4 Ca3 Pr1 111.62(6) . 18_656 ?
Pr4 Ca3 Pr1 73.89(4) 6 18_656 ?
Ca4 Ca3 Pr1 73.89(4) 6 18_656 ?
Ca1 Ca3 Pr1 0.00(4) 18_656 18_656 ?
Bi2 Ca4 Bi1 168.56(7) . 20_656 ?
Bi2 Ca4 Bi3 89.56(4) . 5 ?
Bi1 Ca4 Bi3 88.42(4) 20_656 5 ?
Bi2 Ca4 Bi3 89.39(5) . 8 ?
Bi1 Ca4 Bi3 97.84(5) 20_656 8 ?
Bi3 Ca4 Bi3 150.79(7) 5 8 ?
Bi2 Ca4 Bi2 84.45(5) . 20_656 ?
Bi1 Ca4 Bi2 87.15(5) 20_656 20_656 ?
Bi3 Ca4 Bi2 122.45(6) 5 20_656 ?
Bi3 Ca4 Bi2 86.47(4) 8 20_656 ?
Bi2 Ca4 Ca1 55.61(4) . 8 ?
Bi1 Ca4 Ca1 135.82(7) 20_656 8 ?
Bi3 Ca4 Ca1 100.36(5) 5 8 ?
Bi3 Ca4 Ca1 56.01(4) 8 8 ?
Bi2 Ca4 Ca1 121.35(6) 20_656 8 ?
Bi2 Ca4 Pr1 55.61(4) . 8 ?
Bi1 Ca4 Pr1 135.82(7) 20_656 8 ?
Bi3 Ca4 Pr1 100.36(5) 5 8 ?
Bi3 Ca4 Pr1 56.01(4) 8 8 ?
Bi2 Ca4 Pr1 121.35(6) 20_656 8 ?
Ca1 Ca4 Pr1 0.00(6) 8 8 ?
Bi2 Ca4 Ca3 121.99(5) . . ?
Bi1 Ca4 Ca3 57.62(3) 20_656 . ?
Bi3 Ca4 Ca3 145.11(6) 5 . ?
Bi3 Ca4 Ca3 53.54(4) 8 . ?
Bi2 Ca4 Ca3 54.51(4) 20_656 . ?
Ca1 Ca4 Ca3 109.54(6) 8 . ?
Pr1 Ca4 Ca3 109.54(6) 8 . ?
Bi2 Ca4 Bi3 102.64(5) . . ?
Bi1 Ca4 Bi3 88.14(4) 20_656 . ?
Bi3 Ca4 Bi3 80.61(4) 5 . ?
Bi3 Ca4 Bi3 71.16(4) 8 . ?
Bi2 Ca4 Bi3 156.27(5) 20_656 . ?
Ca1 Ca4 Bi3 51.70(4) 8 . ?
Pr1 Ca4 Bi3 51.70(4) 8 . ?
Ca3 Ca4 Bi3 103.91(6) . . ?
Bi2 Ca4 Pr2 65.19(4) . 14_554 ?
Bi1 Ca4 Pr2 104.90(6) 20_656 14_554 ?
Bi3 Ca4 Pr2 52.95(4) 5 14_554 ?
Bi3 Ca4 Pr2 148.34(6) 8 14_554 ?
Bi2 Ca4 Pr2 73.16(5) 20_656 14_554 ?
Ca1 Ca4 Pr2 114.94(6) 8 14_554 ?
Pr1 Ca4 Pr2 114.94(6) 8 14_554 ?
Ca3 Ca4 Pr2 123.66(7) . 14_554 ?
Bi3 Ca4 Pr2 130.44(5) . 14_554 ?
Bi2 Ca4 Ca2 65.19(4) . 14_554 ?
Bi1 Ca4 Ca2 104.90(6) 20_656 14_554 ?
Bi3 Ca4 Ca2 52.95(4) 5 14_554 ?
Bi3 Ca4 Ca2 148.34(6) 8 14_554 ?
Bi2 Ca4 Ca2 73.16(5) 20_656 14_554 ?
Ca1 Ca4 Ca2 114.94(6) 8 14_554 ?
Pr1 Ca4 Ca2 114.94(6) 8 14_554 ?
Ca3 Ca4 Ca2 123.66(7) . 14_554 ?
Bi3 Ca4 Ca2 130.44(5) . 14_554 ?
Pr2 Ca4 Ca2 0.0 14_554 14_554 ?
Bi2 Mn1 Bi2 105.721(8) 3_545 25 ?
Bi2 Mn1 Bi2 117.264(17) 3_545 12_454 ?
Bi2 Mn1 Bi2 105.721(8) 25 12_454 ?
Bi2 Mn1 Bi2 105.721(8) 3_545 18_556 ?
Bi2 Mn1 Bi2 117.264(16) 25 18_556 ?
Bi2 Mn1 Bi2 105.721(8) 12_454 18_556 ?
Bi2 Mn1 Ca2 58.02(3) 3_545 8 ?
Bi2 Mn1 Ca2 156.64(3) 25 8 ?
Bi2 Mn1 Ca2 72.58(3) 12_454 8 ?
Bi2 Mn1 Ca2 84.89(3) 18_556 8 ?
Bi2 Mn1 Pr2 58.02(3) 3_545 8 ?
Bi2 Mn1 Pr2 156.64(3) 25 8 ?
Bi2 Mn1 Pr2 72.58(3) 12_454 8 ?
Bi2 Mn1 Pr2 84.89(3) 18_556 8 ?
Ca2 Mn1 Pr2 0.00(7) 8 8 ?
Bi2 Mn1 Ca2 156.64(3) 3_545 22_556 ?
Bi2 Mn1 Ca2 72.58(3) 25 22_556 ?
Bi2 Mn1 Ca2 84.89(3) 12_454 22_556 ?
Bi2 Mn1 Ca2 58.02(3) 18_556 22_556 ?
Ca2 Mn1 Ca2 129.35(3) 8 22_556 ?
Pr2 Mn1 Ca2 129.3 8 22_556 ?
Bi2 Mn1 Pr2 156.64(3) 3_545 22_556 ?
Bi2 Mn1 Pr2 72.58(3) 25 22_556 ?
Bi2 Mn1 Pr2 84.89(3) 12_454 22_556 ?
Bi2 Mn1 Pr2 58.02(3) 18_556 22_556 ?
Ca2 Mn1 Pr2 129.35(3) 8 22_556 ?
Pr2 Mn1 Pr2 129.35(3) 8 22_556 ?
Ca2 Mn1 Pr2 0.00(6) 22_556 22_556 ?
Bi2 Mn1 Ca2 84.89(3) 3_545 29 ?
Bi2 Mn1 Ca2 58.02(3) 25 29 ?
Bi2 Mn1 Ca2 156.64(3) 12_454 29 ?
Bi2 Mn1 Ca2 72.58(3) 18_556 29 ?
Ca2 Mn1 Ca2 129.35(3) 8 29 ?
Pr2 Mn1 Ca2 129.3 8 29 ?
Ca2 Mn1 Ca2 74.45(5) 22_556 29 ?
Pr2 Mn1 Ca2 74.5 22_556 29 ?
Bi2 Mn1 Pr2 84.89(3) 3_545 29 ?
Bi2 Mn1 Pr2 58.02(3) 25 29 ?
Bi2 Mn1 Pr2 156.64(3) 12_454 29 ?
Bi2 Mn1 Pr2 72.58(3) 18_556 29 ?
Ca2 Mn1 Pr2 129.35(3) 8 29 ?
Pr2 Mn1 Pr2 129.35(3) 8 29 ?
Ca2 Mn1 Pr2 74.45(5) 22_556 29 ?
Pr2 Mn1 Pr2 74.45(5) 22_556 29 ?
Ca2 Mn1 Pr2 0.00(7) 29 29 ?
Bi2 Mn1 Ca2 72.58(3) 3_545 15_444 ?
Bi2 Mn1 Ca2 84.89(3) 25 15_444 ?
Bi2 Mn1 Ca2 58.02(3) 12_454 15_444 ?
Bi2 Mn1 Ca2 156.64(3) 18_556 15_444 ?
Ca2 Mn1 Ca2 74.45(5) 8 15_444 ?
Pr2 Mn1 Ca2 74.5 8 15_444 ?
Ca2 Mn1 Ca2 129.35(3) 22_556 15_444 ?
Pr2 Mn1 Ca2 129.3 22_556 15_444 ?
Ca2 Mn1 Ca2 129.35(3) 29 15_444 ?
Pr2 Mn1 Ca2 129.3 29 15_444 ?
Bi2 Mn1 Pr2 72.58(3) 3_545 15_444 ?
Bi2 Mn1 Pr2 84.89(3) 25 15_444 ?
Bi2 Mn1 Pr2 58.02(3) 12_454 15_444 ?
Bi2 Mn1 Pr2 156.64(3) 18_556 15_444 ?
Ca2 Mn1 Pr2 74.45(5) 8 15_444 ?
Pr2 Mn1 Pr2 74.45(5) 8 15_444 ?
Ca2 Mn1 Pr2 129.35(3) 22_556 15_444 ?
Pr2 Mn1 Pr2 129.35(3) 22_556 15_444 ?
Ca2 Mn1 Pr2 129.35(3) 29 15_444 ?
Pr2 Mn1 Pr2 129.35(3) 29 15_444 ?
Ca2 Mn1 Pr2 0.00(6) 15_444 15_444 ?
Pr4 Bi1 Ca4 0.0 27_565 27_565 ?
Pr4 Bi1 Pr4 80.96(7) 27_565 30 ?
Ca4 Bi1 Pr4 80.96(7) 27_565 30 ?
Pr4 Bi1 Ca4 81.0 27_565 30 ?
Ca4 Bi1 Ca4 80.96(7) 27_565 30 ?
Pr4 Bi1 Ca4 0.0 30 30 ?
Pr4 Bi1 Pr1 88.97(4) 27_565 8 ?
Ca4 Bi1 Pr1 88.97(4) 27_565 8 ?
Pr4 Bi1 Pr1 143.67(4) 30 8 ?
Ca4 Bi1 Pr1 143.67(4) 30 8 ?
Pr4 Bi1 Ca1 88.97(4) 27_565 8 ?
Ca4 Bi1 Ca1 88.97(4) 27_565 8 ?
Pr4 Bi1 Ca1 143.67(4) 30 8 ?
Ca4 Bi1 Ca1 143.67(4) 30 8 ?
Pr1 Bi1 Ca1 0.0 8 8 ?
Pr4 Bi1 Ca1 143.67(4) 27_565 10_454 ?
Ca4 Bi1 Ca1 143.67(4) 27_565 10_454 ?
Pr4 Bi1 Ca1 88.97(4) 30 10_454 ?
Ca4 Bi1 Ca1 88.97(4) 30 10_454 ?
Pr1 Bi1 Ca1 117.6 8 10_454 ?
Ca1 Bi1 Ca1 117.64(6) 8 10_454 ?
Pr4 Bi1 Pr1 143.67(4) 27_565 10_454 ?
Ca4 Bi1 Pr1 143.67(4) 27_565 10_454 ?
Pr4 Bi1 Pr1 88.97(4) 30 10_454 ?
Ca4 Bi1 Pr1 88.97(4) 30 10_454 ?
Pr1 Bi1 Pr1 117.64(6) 8 10_454 ?
Ca1 Bi1 Pr1 117.64(6) 8 10_454 ?
Ca1 Bi1 Pr1 0.00(2) 10_454 10_454 ?
Pr4 Bi1 Bi4 139.52(4) 27_565 . ?
Ca4 Bi1 Bi4 139.52(4) 27_565 . ?
Pr4 Bi1 Bi4 139.52(4) 30 . ?
Ca4 Bi1 Bi4 139.52(4) 30 . ?
Pr1 Bi1 Bi4 58.82(3) 8 . ?
Ca1 Bi1 Bi4 58.82(3) 8 . ?
Ca1 Bi1 Bi4 58.82(3) 10_454 . ?
Pr1 Bi1 Bi4 58.82(3) 10_454 . ?
Pr4 Bi1 Ca2 138.66(4) 27_565 . ?
Ca4 Bi1 Ca2 138.66(4) 27_565 . ?
Pr4 Bi1 Ca2 86.47(4) 30 . ?
Ca4 Bi1 Ca2 86.47(4) 30 . ?
Pr1 Bi1 Ca2 78.35(4) 8 . ?
Ca1 Bi1 Ca2 78.35(4) 8 . ?
Ca1 Bi1 Ca2 74.51(4) 10_454 . ?
Pr1 Bi1 Ca2 74.51(4) 10_454 . ?
Bi4 Bi1 Ca2 63.06(3) . . ?
Pr4 Bi1 Pr2 86.47(4) 27_565 15_444 ?
Ca4 Bi1 Pr2 86.47(4) 27_565 15_444 ?
Pr4 Bi1 Pr2 138.66(4) 30 15_444 ?
Ca4 Bi1 Pr2 138.66(4) 30 15_444 ?
Pr1 Bi1 Pr2 74.51(4) 8 15_444 ?
Ca1 Bi1 Pr2 74.51(4) 8 15_444 ?
Ca1 Bi1 Pr2 78.35(4) 10_454 15_444 ?
Pr1 Bi1 Pr2 78.35(4) 10_454 15_444 ?
Bi4 Bi1 Pr2 63.06(3) . 15_444 ?
Ca2 Bi1 Pr2 126.1 . 15_444 ?
Mn1 Bi2 Pr2 73.59(3) 25 5 ?
Mn1 Bi2 Ca2 73.59(3) 25 5 ?
Pr2 Bi2 Ca2 0.0 5 5 ?
Mn1 Bi2 Ca4 85.67(4) 25 . ?
Pr2 Bi2 Ca4 141.33(5) 5 . ?
Ca2 Bi2 Ca4 141.33(5) 5 . ?
Mn1 Bi2 Ca1 138.03(3) 25 8 ?
Pr2 Bi2 Ca1 144.90(4) 5 8 ?
Ca2 Bi2 Ca1 144.90(4) 5 8 ?
Ca4 Bi2 Ca1 69.01(5) . 8 ?
Mn1 Bi2 Pr1 138.03(3) 25 8 ?
Pr2 Bi2 Pr1 144.90(4) 5 8 ?
Ca2 Bi2 Pr1 144.90(4) 5 8 ?
Ca4 Bi2 Pr1 69.01(5) . 8 ?
Ca1 Bi2 Pr1 0.00(8) 8 8 ?
Mn1 Bi2 Ca1 129.97(3) 25 4_554 ?
Pr2 Bi2 Ca1 81.48(4) 5 4_554 ?
Ca2 Bi2 Ca1 81.48(4) 5 4_554 ?
Ca4 Bi2 Ca1 87.93(4) . 4_554 ?
Ca1 Bi2 Ca1 83.47(5) 8 4_554 ?
Pr1 Bi2 Ca1 83.5 8 4_554 ?
Mn1 Bi2 Pr1 129.97(3) 25 4_554 ?
Pr2 Bi2 Pr1 81.48(4) 5 4_554 ?
Ca2 Bi2 Pr1 81.48(4) 5 4_554 ?
Ca4 Bi2 Pr1 87.93(4) . 4_554 ?
Ca1 Bi2 Pr1 83.47(5) 8 4_554 ?
Pr1 Bi2 Pr1 83.47(5) 8 4_554 ?
Ca1 Bi2 Pr1 0.00(8) 4_554 4_554 ?
Mn1 Bi2 Pr3 135.50(3) 25 27_565 ?
Pr2 Bi2 Pr3 72.97(4) 5 27_565 ?
Ca2 Bi2 Pr3 72.97(4) 5 27_565 ?
Ca4 Bi2 Pr3 137.98(5) . 27_565 ?
Ca1 Bi2 Pr3 72.25(4) 8 27_565 ?
Pr1 Bi2 Pr3 72.25(4) 8 27_565 ?
Ca1 Bi2 Pr3 71.94(4) 4_554 27_565 ?
Pr1 Bi2 Pr3 71.94(4) 4_554 27_565 ?
Mn1 Bi2 Ca3 135.50(3) 25 27_565 ?
Pr2 Bi2 Ca3 72.97(4) 5 27_565 ?
Ca2 Bi2 Ca3 72.97(4) 5 27_565 ?
Ca4 Bi2 Ca3 137.98(5) . 27_565 ?
Ca1 Bi2 Ca3 72.25(4) 8 27_565 ?
Pr1 Bi2 Ca3 72.25(4) 8 27_565 ?
Ca1 Bi2 Ca3 71.94(4) 4_554 27_565 ?
Pr1 Bi2 Ca3 71.94(4) 4_554 27_565 ?
Pr3 Bi2 Ca3 0.0 27_565 27_565 ?
Mn1 Bi2 Pr4 81.33(3) 25 27_565 ?
Pr2 Bi2 Pr4 84.82(4) 5 27_565 ?
Ca2 Bi2 Pr4 84.82(4) 5 27_565 ?
Ca4 Bi2 Pr4 124.5 . 27_565 ?
Ca1 Bi2 Pr4 86.17(4) 8 27_565 ?
Pr1 Bi2 Pr4 86.17(4) 8 27_565 ?
Ca1 Bi2 Pr4 139.12(4) 4_554 27_565 ?
Pr1 Bi2 Pr4 139.12(4) 4_554 27_565 ?
Pr3 Bi2 Pr4 67.23(4) 27_565 27_565 ?
Ca3 Bi2 Pr4 67.23(4) 27_565 27_565 ?
Pr3 Bi3 Ca3 0.0 4_554 4_554 ?
Pr3 Bi3 Pr2 140.18(3) 4_554 10_454 ?
Ca3 Bi3 Pr2 140.18(3) 4_554 10_454 ?
Pr3 Bi3 Ca2 140.18(3) 4_554 10_454 ?
Ca3 Bi3 Ca2 140.18(3) 4_554 10_454 ?
Pr2 Bi3 Ca2 0.0 10_454 10_454 ?
Pr3 Bi3 Pr1 124.92(4) 4_554 8 ?
Ca3 Bi3 Pr1 124.92(4) 4_554 8 ?
Pr2 Bi3 Pr1 77.41(4) 10_454 8 ?
Ca2 Bi3 Pr1 77.41(4) 10_454 8 ?
Pr3 Bi3 Ca1 124.92(4) 4_554 8 ?
Ca3 Bi3 Ca1 124.92(4) 4_554 8 ?
Pr2 Bi3 Ca1 77.41(4) 10_454 8 ?
Ca2 Bi3 Ca1 77.41(4) 10_454 8 ?
Pr1 Bi3 Ca1 0.0 8 8 ?
Pr3 Bi3 Pr4 75.51(4) 4_554 5 ?
Ca3 Bi3 Pr4 75.51(4) 4_554 5 ?
Pr2 Bi3 Pr4 73.22(5) 10_454 5 ?
Ca2 Bi3 Pr4 73.22(5) 10_454 5 ?
Pr1 Bi3 Pr4 87.08(4) 8 5 ?
Ca1 Bi3 Pr4 87.08(4) 8 5 ?
Pr3 Bi3 Ca4 75.51(4) 4_554 5 ?
Ca3 Bi3 Ca4 75.51(4) 4_554 5 ?
Pr2 Bi3 Ca4 73.22(5) 10_454 5 ?
Ca2 Bi3 Ca4 73.22(5) 10_454 5 ?
Pr1 Bi3 Ca4 87.08(4) 8 5 ?
Ca1 Bi3 Ca4 87.08(4) 8 5 ?
Pr4 Bi3 Ca4 0.0 5 5 ?
Pr3 Bi3 Ca1 137.89(4) 4_554 . ?
Ca3 Bi3 Ca1 137.89(4) 4_554 . ?
Pr2 Bi3 Ca1 76.63(4) 10_454 . ?
Ca2 Bi3 Ca1 76.63(4) 10_454 . ?
Pr1 Bi3 Ca1 72.5 8 . ?
Ca1 Bi3 Ca1 72.47(5) 8 . ?
Pr4 Bi3 Ca1 146.58(5) 5 . ?
Ca4 Bi3 Ca1 146.58(5) 5 . ?
Pr3 Bi3 Pr4 70.40(4) 4_554 8 ?
Ca3 Bi3 Pr4 70.40(4) 4_554 8 ?
Pr2 Bi3 Pr4 137.59(4) 10_454 8 ?
Ca2 Bi3 Pr4 137.59(4) 10_454 8 ?
Pr1 Bi3 Pr4 110.79(5) 8 8 ?
Ca1 Bi3 Pr4 110.79(5) 8 8 ?
Pr4 Bi3 Pr4 145.86(5) 5 8 ?
Ca4 Bi3 Pr4 145.86(5) 5 8 ?
Ca1 Bi3 Pr4 67.49(5) . 8 ?
Pr3 Bi3 Ca4 70.40(4) 4_554 8 ?
Ca3 Bi3 Ca4 70.40(4) 4_554 8 ?
Pr2 Bi3 Ca4 137.59(4) 10_454 8 ?
Ca2 Bi3 Ca4 137.59(4) 10_454 8 ?
Pr1 Bi3 Ca4 110.79(5) 8 8 ?
Ca1 Bi3 Ca4 110.79(5) 8 8 ?
Pr4 Bi3 Ca4 145.9 5 8 ?
Ca4 Bi3 Ca4 145.86(5) 5 8 ?
Ca1 Bi3 Ca4 67.49(5) . 8 ?
Pr4 Bi3 Ca4 0.0 8 8 ?
Ca1 Bi4 Pr1 120.1 . 15_444 ?
Ca1 Bi4 Ca1 120.10(6) . 15_444 ?
Pr1 Bi4 Ca1 0.0 15_444 15_444 ?
Ca1 Bi4 Pr1 142.3 . 10_454 ?
Pr1 Bi4 Pr1 72.98(6) 15_444 10_454 ?
Ca1 Bi4 Pr1 72.98(6) 15_444 10_454 ?
Ca1 Bi4 Ca1 142.30(6) . 10_454 ?
Pr1 Bi4 Ca1 73.0 15_444 10_454 ?
Ca1 Bi4 Ca1 72.98(6) 15_444 10_454 ?
Pr1 Bi4 Ca1 0.0 10_454 10_454 ?
Ca1 Bi4 Pr1 73.0 . 8 ?
Pr1 Bi4 Pr1 142.30(6) 15_444 8 ?
Ca1 Bi4 Pr1 142.30(6) 15_444 8 ?
Pr1 Bi4 Pr1 120.10(6) 10_454 8 ?
Ca1 Bi4 Pr1 120.10(6) 10_454 8 ?
Ca1 Bi4 Ca1 72.98(6) . 8 ?
Pr1 Bi4 Ca1 142.3 15_444 8 ?
Ca1 Bi4 Ca1 142.30(6) 15_444 8 ?
Pr1 Bi4 Ca1 120.1 10_454 8 ?
Ca1 Bi4 Ca1 120.10(6) 10_454 8 ?
Pr1 Bi4 Ca1 0.0 8 8 ?
Ca1 Bi4 Bi1 60.05(3) . 10_454 ?
Pr1 Bi4 Bi1 60.05(3) 15_444 10_454 ?
Ca1 Bi4 Bi1 60.05(3) 15_444 10_454 ?
Pr1 Bi4 Bi1 119.95(3) 10_454 10_454 ?
Ca1 Bi4 Bi1 119.95(3) 10_454 10_454 ?
Pr1 Bi4 Bi1 119.95(3) 8 10_454 ?
Ca1 Bi4 Bi1 119.95(3) 8 10_454 ?
Ca1 Bi4 Bi1 119.95(3) . . ?
Pr1 Bi4 Bi1 119.95(3) 15_444 . ?
Ca1 Bi4 Bi1 119.95(3) 15_444 . ?
Pr1 Bi4 Bi1 60.05(3) 10_454 . ?
Ca1 Bi4 Bi1 60.05(3) 10_454 . ?
Pr1 Bi4 Bi1 60.05(3) 8 . ?
Ca1 Bi4 Bi1 60.05(3) 8 . ?
Bi1 Bi4 Bi1 180.0 10_454 . ?
Ca1 Bi4 Ca2 142.50(4) . . ?
Pr1 Bi4 Ca2 73.74(4) 15_444 . ?
Ca1 Bi4 Ca2 73.74(4) 15_444 . ?
Pr1 Bi4 Ca2 73.24(4) 10_454 . ?
Ca1 Bi4 Ca2 73.24(4) 10_454 . ?
Pr1 Bi4 Ca2 77.00(4) 8 . ?
Ca1 Bi4 Ca2 77.00(4) 8 . ?
Bi1 Bi4 Ca2 120.94(3) 10_454 . ?
Bi1 Bi4 Ca2 59.06(3) . . ?

_refine_diff_density_max         3.946
_refine_diff_density_min         -2.424
_refine_diff_density_rms         0.527

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 1577800'
_audit_update_record             
;
2017-10-02 deposited with the CCDC.
2017-11-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Bi11 Ca13.38 Gd0.62 Mn'
_chemical_formula_weight         2988.07

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           142
_space_group_name_H-M_alt        'I 41/a c d'
_space_group_name_Hall           '-I 4bd 2c'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y+1/4, x+3/4, z+1/4'
'-x, -y+1/2, z'
'y+1/4, -x+1/4, z+3/4'
'x, -y, -z+1/2'
'-x+1/2, y, -z'
'y+3/4, x+1/4, -z+1/4'
'-y+1/4, -x+1/4, -z+1/4'
'x+1/2, y+1/2, z+1/2'
'-y+3/4, x+5/4, z+3/4'
'-x+1/2, -y+1, z+1/2'
'y+3/4, -x+3/4, z+5/4'
'x+1/2, -y+1/2, -z+1'
'-x+1, y+1/2, -z+1/2'
'y+5/4, x+3/4, -z+3/4'
'-y+3/4, -x+3/4, -z+3/4'
'-x, -y, -z'
'y-1/4, -x-3/4, -z-1/4'
'x, y-1/2, -z'
'-y-1/4, x-1/4, -z-3/4'
'-x, y, z-1/2'
'x-1/2, -y, z'
'-y-3/4, -x-1/4, z-1/4'
'y-1/4, x-1/4, z-1/4'
'-x+1/2, -y+1/2, -z+1/2'
'y+1/4, -x-1/4, -z+1/4'
'x+1/2, y, -z+1/2'
'-y+1/4, x+1/4, -z-1/4'
'-x+1/2, y+1/2, z'
'x, -y+1/2, z+1/2'
'-y-1/4, -x+1/4, z+1/4'
'y+1/4, x+1/4, z+1/4'

_cell_length_a                   16.9984(4)
_cell_length_b                   16.9984(4)
_cell_length_c                   22.4920(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6499.0(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    2009
_cell_measurement_theta_min      3.62
_cell_measurement_theta_max      29.37

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    6.108
_exptl_crystal_F_000             9964
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    63.058
_shelx_estimated_absorpt_T_min   0.022
_shelx_estimated_absorpt_T_max   0.096
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1373
_exptl_absorpt_correction_T_max  0.4322
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25067
_diffrn_reflns_av_unetI/netI     0.0591
_diffrn_reflns_av_R_equivalents  0.1088
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.396
_diffrn_reflns_theta_max         29.581
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2296
_reflns_number_gt                1961
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0474P)²+13.9989P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.000054(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2296
_refine_ls_number_parameters     66
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0370
_refine_ls_wR_factor_ref         0.0952
_refine_ls_wR_factor_gt          0.0904
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ca1 Ca 0.04102(9) 0.07380(9) 0.17134(7) 0.0099(6) Uani 0.917(4) 1 d . . P . .
Gd1 Gd 0.04102(9) 0.07380(9) 0.17134(7) 0.0099(6) Uani 0.083(4) 1 d . . P . .
Ca2 Ca 0.02366(12) 0.37661(11) 0.00386(9) 0.0134(7) Uani 0.970(4) 1 d . . P . .
Gd2 Gd 0.02366(12) 0.37661(11) 0.00386(9) 0.0134(7) Uani 0.030(4) 1 d . . P . .
Ca3 Ca 0.35272(14) 0.0000 0.2500 0.0092(8) Uani 0.948(5) 2 d S T P . .
Gd3 Gd 0.35272(14) 0.0000 0.2500 0.0092(8) Uani 0.052(5) 2 d S T P . .
Ca4 Ca 0.34129(13) 0.07239(11) 0.09259(8) 0.0129(7) Uani 0.982(4) 1 d . . P . .
Gd4 Gd 0.34129(13) 0.07239(11) 0.09259(8) 0.0129(7) Uani 0.018(4) 1 d . . P . .
Mn1 Mn 0.0000 0.2500 0.3750 0.0099(6) Uani 1 4 d S T P . .
Bi1 Bi 0.13857(2) 0.38857(2) 0.1250 0.00839(14) Uani 1 2 d S T P . .
Bi2 Bi 0.35854(2) 0.25602(2) 0.05952(2) 0.00958(12) Uani 1 1 d . . . . .
Bi3 Bi 0.12972(2) 0.02748(2) 0.04704(2) 0.01011(13) Uani 1 1 d . . . . .
Bi4 Bi 0.0000 0.2500 0.1250 0.00888(17) Uani 1 4 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Ca1 Bi2 3.2298(16) 8 ?
Ca1 Bi4 3.2471(16) . ?
Ca1 Bi2 3.2631(16) 2_545 ?
Ca1 Bi3 3.2633(16) 8 ?
Ca1 Bi3 3.2725(16) . ?
Ca1 Bi1 3.2886(16) 3 ?
Ca1 Gd4 3.656(3) 8 ?
Ca1 Ca4 3.656(3) 8 ?
Ca1 Ca1 3.861(3) 8 ?
Ca1 Gd1 3.861(3) 8 ?
Ca1 Gd3 3.866(3) 27_455 ?
Ca1 Ca3 3.866(3) 27_455 ?
Ca2 Bi2 3.201(2) 6 ?
Ca2 Bi3 3.225(2) 3 ?
Ca2 Bi3 3.337(2) 19_565 ?
Ca2 Bi1 3.359(2) . ?
Ca2 Bi4 3.495(2) . ?
Ca2 Mn1 3.632(2) 21 ?
Ca2 Gd3 3.864(2) 26_565 ?
Ca2 Ca3 3.864(2) 26_565 ?
Ca2 Bi2 3.872(2) 13_454 ?
Ca2 Gd4 3.882(3) 13_454 ?
Ca2 Ca4 3.882(3) 13_454 ?
Ca2 Ca1 4.014(3) 3 ?
Ca3 Bi3 3.1933(17) 2_545 ?
Ca3 Bi3 3.1933(17) 8 ?
Ca3 Bi2 3.3110(18) 20_656 ?
Ca3 Bi2 3.3110(18) 31_655 ?
Ca3 Bi1 3.3932(3) 25 ?
Ca3 Bi1 3.3932(2) 20_656 ?
Ca3 Ca4 3.7531(19) . ?
Ca3 Gd4 3.7532(19) 5 ?
Ca3 Ca4 3.7532(19) 5 ?
Ca3 Ca2 3.864(2) 31_655 ?
Ca3 Gd2 3.864(2) 31_655 ?
Ca4 Bi2 3.222(2) . ?
Ca4 Bi1 3.2266(19) 20_656 ?
Ca4 Bi3 3.270(2) 6 ?
Ca4 Bi3 3.301(2) 8 ?
Ca4 Bi2 3.459(2) 20_656 ?
Ca4 Ca1 3.656(3) 8 ?
Ca4 Gd1 3.656(3) 8 ?
Ca4 Bi3 3.816(2) . ?
Ca4 Gd2 3.882(3) 13_554 ?
Ca4 Ca2 3.882(3) 13_554 ?
Mn1 Bi2 2.8215(4) 2_545 ?
Mn1 Bi2 2.8215(4) 25 ?
Mn1 Bi2 2.8215(4) 12_454 ?
Mn1 Bi2 2.8215(4) 27_455 ?
Mn1 Ca2 3.632(2) 8 ?
Mn1 Gd2 3.632(2) 8 ?
Mn1 Gd2 3.632(2) 21_556 ?
Mn1 Ca2 3.632(2) 21_556 ?
Mn1 Gd2 3.632(2) 30 ?
Mn1 Ca2 3.632(2) 30 ?
Mn1 Ca2 3.632(2) 7_455 ?
Mn1 Gd2 3.632(2) 7_455 ?
Bi1 Gd4 3.2267(19) 26_565 ?
Bi1 Ca4 3.2267(19) 26_565 ?
Bi1 Gd4 3.2267(19) 29 ?
Bi1 Ca4 3.2267(19) 29 ?
Bi1 Gd1 3.2887(16) 8 ?
Bi1 Ca1 3.2887(16) 8 ?
Bi1 Ca1 3.2887(16) 3 ?
Bi1 Gd1 3.2887(16) 3 ?
Bi1 Bi4 3.3312(5) . ?
Bi1 Gd2 3.359(2) 7_455 ?
Bi2 Mn1 2.8216(4) 25 ?
Bi2 Gd2 3.201(2) 6 ?
Bi2 Ca2 3.201(2) 6 ?
Bi2 Ca1 3.2298(16) 8 ?
Bi2 Gd1 3.2298(16) 8 ?
Bi2 Gd1 3.2631(16) 4_554 ?
Bi2 Ca1 3.2631(16) 4_554 ?
Bi2 Gd3 3.3110(18) 26_565 ?
Bi2 Ca3 3.3110(18) 26_565 ?
Bi2 Gd4 3.459(2) 26_565 ?
Bi3 Gd3 3.1933(17) 4_554 ?
Bi3 Ca3 3.1933(17) 4_554 ?
Bi3 Gd2 3.225(2) 3 ?
Bi3 Ca2 3.225(2) 3 ?
Bi3 Gd1 3.2632(16) 8 ?
Bi3 Ca1 3.2632(16) 8 ?
Bi3 Gd4 3.269(2) 6 ?
Bi3 Ca4 3.269(2) 6 ?
Bi3 Gd4 3.302(2) 8 ?
Bi3 Ca4 3.302(2) 8 ?
Bi4 Gd1 3.2471(16) 3 ?
Bi4 Ca1 3.2471(16) 3 ?
Bi4 Gd1 3.2471(16) 7_455 ?
Bi4 Ca1 3.2471(16) 7_455 ?
Bi4 Gd1 3.2471(16) 8 ?
Bi4 Ca1 3.2471(16) 8 ?
Bi4 Bi1 3.3312(5) 3 ?

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
Bi2 Ca1 Bi4 151.02(5) 8 . ?
Bi2 Ca1 Bi2 89.20(4) 8 2_545 ?
Bi4 Ca1 Bi2 94.94(4) . 2_545 ?
Bi2 Ca1 Bi3 115.94(5) 8 8 ?
Bi4 Ca1 Bi3 92.85(4) . 8 ?
Bi2 Ca1 Bi3 88.87(4) 2_545 8 ?
Bi2 Ca1 Bi3 89.83(4) 8 . ?
Bi4 Ca1 Bi3 92.67(4) . . ?
Bi2 Ca1 Bi3 165.96(6) 2_545 . ?
Bi3 Ca1 Bi3 78.98(4) 8 . ?
Bi2 Ca1 Bi1 89.95(4) 8 3 ?
Bi4 Ca1 Bi1 61.28(3) . 3 ?
Bi2 Ca1 Bi1 92.25(4) 2_545 3 ?
Bi3 Ca1 Bi1 154.11(5) 8 3 ?
Bi3 Ca1 Bi1 101.76(4) . 3 ?
Bi2 Ca1 Gd4 55.39(4) 8 8 ?
Bi4 Ca1 Gd4 144.78(6) . 8 ?
Bi2 Ca1 Gd4 112.10(5) 2_545 8 ?
Bi3 Ca1 Gd4 66.67(5) 8 8 ?
Bi3 Ca1 Gd4 56.59(4) . 8 ?
Bi1 Ca1 Gd4 135.37(6) 3 8 ?
Bi2 Ca1 Ca4 55.39(4) 8 8 ?
Bi4 Ca1 Ca4 144.78(6) . 8 ?
Bi2 Ca1 Ca4 112.10(5) 2_545 8 ?
Bi3 Ca1 Ca4 66.67(5) 8 8 ?
Bi3 Ca1 Ca4 56.59(4) . 8 ?
Bi1 Ca1 Ca4 135.37(6) 3 8 ?
Gd4 Ca1 Ca4 0.0 8 8 ?
Bi2 Ca1 Ca1 142.23(5) 8 8 ?
Bi4 Ca1 Ca1 53.52(3) . 8 ?
Bi2 Ca1 Ca1 123.53(6) 2_545 8 ?
Bi3 Ca1 Ca1 53.90(3) 8 8 ?
Bi3 Ca1 Ca1 53.68(3) . 8 ?
Bi1 Ca1 Ca1 105.40(4) 3 8 ?
Gd4 Ca1 Ca1 91.87(4) 8 8 ?
Ca4 Ca1 Ca1 91.87(4) 8 8 ?
Bi2 Ca1 Gd1 142.23(5) 8 8 ?
Bi4 Ca1 Gd1 53.52(3) . 8 ?
Bi2 Ca1 Gd1 123.53(6) 2_545 8 ?
Bi3 Ca1 Gd1 53.90(3) 8 8 ?
Bi3 Ca1 Gd1 53.68(3) . 8 ?
Bi1 Ca1 Gd1 105.40(4) 3 8 ?
Gd4 Ca1 Gd1 91.87(4) 8 8 ?
Ca4 Ca1 Gd1 91.87(4) 8 8 ?
Ca1 Ca1 Gd1 0.00(5) 8 8 ?
Bi2 Ca1 Gd3 54.74(3) 8 27_455 ?
Bi4 Ca1 Gd3 105.57(4) . 27_455 ?
Bi2 Ca1 Gd3 54.55(3) 2_545 27_455 ?
Bi3 Ca1 Gd3 139.60(5) 8 27_455 ?
Bi3 Ca1 Gd3 133.97(5) . 27_455 ?
Bi1 Ca1 Gd3 55.92(3) 3 27_455 ?
Gd4 Ca1 Gd3 108.42(5) 8 27_455 ?
Ca4 Ca1 Gd3 108.42(5) 8 27_455 ?
Ca1 Ca1 Gd3 158.89(3) 8 27_455 ?
Gd1 Ca1 Gd3 158.89(3) 8 27_455 ?
Bi2 Ca1 Ca3 54.74(3) 8 27_455 ?
Bi4 Ca1 Ca3 105.57(4) . 27_455 ?
Bi2 Ca1 Ca3 54.55(3) 2_545 27_455 ?
Bi3 Ca1 Ca3 139.60(5) 8 27_455 ?
Bi3 Ca1 Ca3 133.97(5) . 27_455 ?
Bi1 Ca1 Ca3 55.92(3) 3 27_455 ?
Gd4 Ca1 Ca3 108.42(5) 8 27_455 ?
Ca4 Ca1 Ca3 108.42(5) 8 27_455 ?
Ca1 Ca1 Ca3 158.89(3) 8 27_455 ?
Gd1 Ca1 Ca3 158.89(3) 8 27_455 ?
Gd3 Ca1 Ca3 0.0 27_455 27_455 ?
Bi2 Ca2 Bi3 164.53(7) 6 3 ?
Bi2 Ca2 Bi3 90.07(5) 6 19_565 ?
Bi3 Ca2 Bi3 98.72(5) 3 19_565 ?
Bi2 Ca2 Bi1 92.08(5) 6 . ?
Bi3 Ca2 Bi1 101.26(5) 3 . ?
Bi3 Ca2 Bi1 85.27(5) 19_565 . ?
Bi2 Ca2 Bi4 91.42(5) 6 . ?
Bi3 Ca2 Bi4 89.06(5) 3 . ?
Bi3 Ca2 Bi4 143.39(6) 19_565 . ?
Bi1 Ca2 Bi4 58.12(3) . . ?
Bi2 Ca2 Mn1 48.27(3) 6 21 ?
Bi3 Ca2 Mn1 116.77(6) 3 21 ?
Bi3 Ca2 Mn1 103.96(5) 19_565 21 ?
Bi1 Ca2 Mn1 138.38(6) . 21 ?
Bi4 Ca2 Mn1 104.15(5) . 21 ?
Bi2 Ca2 Gd3 54.92(4) 6 26_565 ?
Bi3 Ca2 Gd3 139.97(7) 3 26_565 ?
Bi3 Ca2 Gd3 52.02(4) 19_565 26_565 ?
Bi1 Ca2 Gd3 55.51(3) . 26_565 ?
Bi4 Ca2 Gd3 100.84(5) . 26_565 ?
Mn1 Ca2 Gd3 98.40(5) 21 26_565 ?
Bi2 Ca2 Ca3 54.92(4) 6 26_565 ?
Bi3 Ca2 Ca3 139.97(7) 3 26_565 ?
Bi3 Ca2 Ca3 52.02(4) 19_565 26_565 ?
Bi1 Ca2 Ca3 55.51(3) . 26_565 ?
Bi4 Ca2 Ca3 100.84(5) . 26_565 ?
Mn1 Ca2 Ca3 98.40(5) 21 26_565 ?
Gd3 Ca2 Ca3 0.0 26_565 26_565 ?
Bi2 Ca2 Bi2 85.21(4) 6 13_454 ?
Bi3 Ca2 Bi2 79.59(4) 3 13_454 ?
Bi3 Ca2 Bi2 135.45(6) 19_565 13_454 ?
Bi1 Ca2 Bi2 139.07(6) . 13_454 ?
Bi4 Ca2 Bi2 81.09(4) . 13_454 ?
Mn1 Ca2 Bi2 44.03(2) 21 13_454 ?
Gd3 Ca2 Bi2 140.03(6) 26_565 13_454 ?
Ca3 Ca2 Bi2 140.03(6) 26_565 13_454 ?
Bi2 Ca2 Gd4 113.19(6) 6 13_454 ?
Bi3 Ca2 Gd4 53.82(4) 3 13_454 ?
Bi3 Ca2 Gd4 93.90(6) 19_565 13_454 ?
Bi1 Ca2 Gd4 154.73(7) . 13_454 ?
Bi4 Ca2 Gd4 118.77(6) . 13_454 ?
Mn1 Ca2 Gd4 66.29(5) 21 13_454 ?
Gd3 Ca2 Gd4 139.66(7) 26_565 13_454 ?
Ca3 Ca2 Gd4 139.66(7) 26_565 13_454 ?
Bi2 Ca2 Gd4 49.11(4) 13_454 13_454 ?
Bi2 Ca2 Ca4 113.19(6) 6 13_454 ?
Bi3 Ca2 Ca4 53.82(4) 3 13_454 ?
Bi3 Ca2 Ca4 93.90(6) 19_565 13_454 ?
Bi1 Ca2 Ca4 154.73(7) . 13_454 ?
Bi4 Ca2 Ca4 118.77(6) . 13_454 ?
Mn1 Ca2 Ca4 66.29(5) 21 13_454 ?
Gd3 Ca2 Ca4 139.66(7) 26_565 13_454 ?
Ca3 Ca2 Ca4 139.66(7) 26_565 13_454 ?
Bi2 Ca2 Ca4 49.11(4) 13_454 13_454 ?
Gd4 Ca2 Ca4 0.0 13_454 13_454 ?
Bi2 Ca2 Ca1 136.38(7) 6 3 ?
Bi3 Ca2 Ca1 52.39(4) 3 3 ?
Bi3 Ca2 Ca1 107.98(5) 19_565 3 ?
Bi1 Ca2 Ca1 52.07(4) . 3 ?
Bi4 Ca2 Ca1 50.67(3) . 3 ?
Mn1 Ca2 Ca1 147.46(6) 21 3 ?
Gd3 Ca2 Ca1 105.95(5) 26_565 3 ?
Ca3 Ca2 Ca1 105.95(5) 26_565 3 ?
Bi2 Ca2 Ca1 105.62(5) 13_454 3 ?
Gd4 Ca2 Ca1 105.00(6) 13_454 3 ?
Ca4 Ca2 Ca1 105.00(6) 13_454 3 ?
Bi3 Ca3 Bi3 92.26(6) 2_545 8 ?
Bi3 Ca3 Bi2 173.40(3) 2_545 20_656 ?
Bi3 Ca3 Bi2 90.678(10) 8 20_656 ?
Bi3 Ca3 Bi2 90.678(10) 2_545 31_655 ?
Bi3 Ca3 Bi2 173.40(3) 8 31_655 ?
Bi2 Ca3 Bi2 87.02(6) 20_656 31_655 ?
Bi3 Ca3 Bi1 96.49(3) 2_545 25 ?
Bi3 Ca3 Bi1 86.98(3) 8 25 ?
Bi2 Ca3 Bi1 89.56(3) 20_656 25 ?
Bi2 Ca3 Bi1 86.81(3) 31_655 25 ?
Bi3 Ca3 Bi1 86.98(3) 2_545 20_656 ?
Bi3 Ca3 Bi1 96.49(3) 8 20_656 ?
Bi2 Ca3 Bi1 86.81(3) 20_656 20_656 ?
Bi2 Ca3 Bi1 89.56(3) 31_655 20_656 ?
Bi1 Ca3 Bi1 175.00(8) 25 20_656 ?
Bi3 Ca3 Ca4 119.12(6) 2_545 . ?
Bi3 Ca3 Ca4 56.06(3) 8 . ?
Bi2 Ca3 Ca4 58.23(4) 20_656 . ?
Bi2 Ca3 Ca4 126.99(6) 31_655 . ?
Bi1 Ca3 Ca4 126.93(3) 25 . ?
Bi1 Ca3 Ca4 53.39(3) 20_656 . ?
Bi3 Ca3 Gd4 56.06(3) 2_545 5 ?
Bi3 Ca3 Gd4 119.12(6) 8 5 ?
Bi2 Ca3 Gd4 126.99(6) 20_656 5 ?
Bi2 Ca3 Gd4 58.23(4) 31_655 5 ?
Bi1 Ca3 Gd4 53.39(3) 25 5 ?
Bi1 Ca3 Gd4 126.93(3) 20_656 5 ?
Ca4 Ca3 Gd4 174.1 . 5 ?
Bi3 Ca3 Ca4 56.06(3) 2_545 5 ?
Bi3 Ca3 Ca4 119.12(6) 8 5 ?
Bi2 Ca3 Ca4 126.99(6) 20_656 5 ?
Bi2 Ca3 Ca4 58.23(4) 31_655 5 ?
Bi1 Ca3 Ca4 53.39(3) 25 5 ?
Bi1 Ca3 Ca4 126.93(3) 20_656 5 ?
Ca4 Ca3 Ca4 174.06(10) . 5 ?
Gd4 Ca3 Ca4 0.0 5 5 ?
Bi3 Ca3 Ca2 133.87(6) 2_545 31_655 ?
Bi3 Ca3 Ca2 55.46(3) 8 31_655 ?
Bi2 Ca3 Ca2 52.29(3) 20_656 31_655 ?
Bi2 Ca3 Ca2 118.67(6) 31_655 31_655 ?
Bi1 Ca3 Ca2 54.67(3) 25 31_655 ?
Bi1 Ca3 Ca2 124.78(3) 20_656 31_655 ?
Ca4 Ca3 Ca2 72.51(4) . 31_655 ?
Gd4 Ca3 Ca2 108.05(4) 5 31_655 ?
Ca4 Ca3 Ca2 108.05(4) 5 31_655 ?
Bi3 Ca3 Gd2 133.87(6) 2_545 31_655 ?
Bi3 Ca3 Gd2 55.46(3) 8 31_655 ?
Bi2 Ca3 Gd2 52.29(3) 20_656 31_655 ?
Bi2 Ca3 Gd2 118.67(6) 31_655 31_655 ?
Bi1 Ca3 Gd2 54.67(3) 25 31_655 ?
Bi1 Ca3 Gd2 124.78(3) 20_656 31_655 ?
Ca4 Ca3 Gd2 72.51(4) . 31_655 ?
Gd4 Ca3 Gd2 108.05(4) 5 31_655 ?
Ca4 Ca3 Gd2 108.05(4) 5 31_655 ?
Ca2 Ca3 Gd2 0.00(8) 31_655 31_655 ?
Bi2 Ca4 Bi1 168.68(8) . 20_656 ?
Bi2 Ca4 Bi3 89.47(5) . 6 ?
Bi1 Ca4 Bi3 88.56(5) 20_656 6 ?
Bi2 Ca4 Bi3 89.45(5) . 8 ?
Bi1 Ca4 Bi3 97.69(5) 20_656 8 ?
Bi3 Ca4 Bi3 150.69(8) 6 8 ?
Bi2 Ca4 Bi2 84.63(5) . 20_656 ?
Bi1 Ca4 Bi2 87.06(5) 20_656 20_656 ?
Bi3 Ca4 Bi2 122.67(7) 6 20_656 ?
Bi3 Ca4 Bi2 86.36(5) 8 20_656 ?
Bi2 Ca4 Ca1 55.59(4) . 8 ?
Bi1 Ca4 Ca1 135.71(7) 20_656 8 ?
Bi3 Ca4 Ca1 100.47(6) 6 8 ?
Bi3 Ca4 Ca1 55.84(4) 8 8 ?
Bi2 Ca4 Ca1 121.18(6) 20_656 8 ?
Bi2 Ca4 Gd1 55.59(4) . 8 ?
Bi1 Ca4 Gd1 135.71(7) 20_656 8 ?
Bi3 Ca4 Gd1 100.47(6) 6 8 ?
Bi3 Ca4 Gd1 55.84(4) 8 8 ?
Bi2 Ca4 Gd1 121.18(6) 20_656 8 ?
Ca1 Ca4 Gd1 0.00(6) 8 8 ?
Bi2 Ca4 Ca3 122.05(6) . . ?
Bi1 Ca4 Ca3 57.58(3) 20_656 . ?
Bi3 Ca4 Ca3 145.26(6) 6 . ?
Bi3 Ca4 Ca3 53.36(4) 8 . ?
Bi2 Ca4 Ca3 54.47(4) 20_656 . ?
Ca1 Ca4 Ca3 109.20(6) 8 . ?
Gd1 Ca4 Ca3 109.20(6) 8 . ?
Bi2 Ca4 Bi3 102.57(5) . . ?
Bi1 Ca4 Bi3 88.10(5) 20_656 . ?
Bi3 Ca4 Bi3 80.65(5) 6 . ?
Bi3 Ca4 Bi3 71.03(4) 8 . ?
Bi2 Ca4 Bi3 156.01(6) 20_656 . ?
Ca1 Ca4 Bi3 51.73(4) 8 . ?
Gd1 Ca4 Bi3 51.73(4) 8 . ?
Ca3 Ca4 Bi3 103.68(6) . . ?
Bi2 Ca4 Gd2 65.29(5) . 13_554 ?
Bi1 Ca4 Gd2 104.94(6) 20_656 13_554 ?
Bi3 Ca4 Gd2 52.77(4) 6 13_554 ?
Bi3 Ca4 Gd2 148.59(7) 8 13_554 ?
Bi2 Ca4 Gd2 73.54(5) 20_656 13_554 ?
Ca1 Ca4 Gd2 115.04(6) 8 13_554 ?
Gd1 Ca4 Gd2 115.04(6) 8 13_554 ?
Ca3 Ca4 Gd2 123.99(7) . 13_554 ?
Bi3 Ca4 Gd2 130.33(6) . 13_554 ?
Bi2 Ca4 Ca2 65.29(5) . 13_554 ?
Bi1 Ca4 Ca2 104.94(6) 20_656 13_554 ?
Bi3 Ca4 Ca2 52.77(4) 6 13_554 ?
Bi3 Ca4 Ca2 148.59(7) 8 13_554 ?
Bi2 Ca4 Ca2 73.54(5) 20_656 13_554 ?
Ca1 Ca4 Ca2 115.04(6) 8 13_554 ?
Gd1 Ca4 Ca2 115.04(6) 8 13_554 ?
Ca3 Ca4 Ca2 123.99(7) . 13_554 ?
Bi3 Ca4 Ca2 130.33(6) . 13_554 ?
Gd2 Ca4 Ca2 0.0 13_554 13_554 ?
Bi2 Mn1 Bi2 105.809(8) 2_545 25 ?
Bi2 Mn1 Bi2 117.074(16) 2_545 12_454 ?
Bi2 Mn1 Bi2 105.809(8) 25 12_454 ?
Bi2 Mn1 Bi2 105.809(8) 2_545 27_455 ?
Bi2 Mn1 Bi2 117.074(16) 25 27_455 ?
Bi2 Mn1 Bi2 105.809(8) 12_454 27_455 ?
Bi2 Mn1 Ca2 57.84(3) 2_545 8 ?
Bi2 Mn1 Ca2 156.55(3) 25 8 ?
Bi2 Mn1 Ca2 72.50(3) 12_454 8 ?
Bi2 Mn1 Ca2 85.16(3) 27_455 8 ?
Bi2 Mn1 Gd2 57.84(3) 2_545 8 ?
Bi2 Mn1 Gd2 156.55(3) 25 8 ?
Bi2 Mn1 Gd2 72.50(3) 12_454 8 ?
Bi2 Mn1 Gd2 85.16(3) 27_455 8 ?
Ca2 Mn1 Gd2 0.00(8) 8 8 ?
Bi2 Mn1 Gd2 156.55(3) 2_545 21_556 ?
Bi2 Mn1 Gd2 72.50(3) 25 21_556 ?
Bi2 Mn1 Gd2 85.16(3) 12_454 21_556 ?
Bi2 Mn1 Gd2 57.84(3) 27_455 21_556 ?
Ca2 Mn1 Gd2 129.55(4) 8 21_556 ?
Gd2 Mn1 Gd2 129.55(4) 8 21_556 ?
Bi2 Mn1 Ca2 156.55(3) 2_545 21_556 ?
Bi2 Mn1 Ca2 72.50(3) 25 21_556 ?
Bi2 Mn1 Ca2 85.16(3) 12_454 21_556 ?
Bi2 Mn1 Ca2 57.84(3) 27_455 21_556 ?
Ca2 Mn1 Ca2 129.55(4) 8 21_556 ?
Gd2 Mn1 Ca2 129.5 8 21_556 ?
Gd2 Mn1 Ca2 0.0 21_556 21_556 ?
Bi2 Mn1 Gd2 85.16(3) 2_545 30 ?
Bi2 Mn1 Gd2 57.84(3) 25 30 ?
Bi2 Mn1 Gd2 156.55(3) 12_454 30 ?
Bi2 Mn1 Gd2 72.50(3) 27_455 30 ?
Ca2 Mn1 Gd2 129.55(4) 8 30 ?
Gd2 Mn1 Gd2 129.55(4) 8 30 ?
Gd2 Mn1 Gd2 74.14(6) 21_556 30 ?
Ca2 Mn1 Gd2 74.14(6) 21_556 30 ?
Bi2 Mn1 Ca2 85.16(3) 2_545 30 ?
Bi2 Mn1 Ca2 57.84(3) 25 30 ?
Bi2 Mn1 Ca2 156.55(3) 12_454 30 ?
Bi2 Mn1 Ca2 72.50(3) 27_455 30 ?
Ca2 Mn1 Ca2 129.55(4) 8 30 ?
Gd2 Mn1 Ca2 129.5 8 30 ?
Gd2 Mn1 Ca2 74.1 21_556 30 ?
Ca2 Mn1 Ca2 74.14(6) 21_556 30 ?
Gd2 Mn1 Ca2 0.0 30 30 ?
Bi2 Mn1 Ca2 72.50(3) 2_545 7_455 ?
Bi2 Mn1 Ca2 85.16(3) 25 7_455 ?
Bi2 Mn1 Ca2 57.84(3) 12_454 7_455 ?
Bi2 Mn1 Ca2 156.55(3) 27_455 7_455 ?
Ca2 Mn1 Ca2 74.14(6) 8 7_455 ?
Gd2 Mn1 Ca2 74.1 8 7_455 ?
Gd2 Mn1 Ca2 129.5 21_556 7_455 ?
Ca2 Mn1 Ca2 129.55(4) 21_556 7_455 ?
Gd2 Mn1 Ca2 129.5 30 7_455 ?
Ca2 Mn1 Ca2 129.55(4) 30 7_455 ?
Bi2 Mn1 Gd2 72.50(3) 2_545 7_455 ?
Bi2 Mn1 Gd2 85.16(3) 25 7_455 ?
Bi2 Mn1 Gd2 57.84(3) 12_454 7_455 ?
Bi2 Mn1 Gd2 156.55(3) 27_455 7_455 ?
Ca2 Mn1 Gd2 74.14(6) 8 7_455 ?
Gd2 Mn1 Gd2 74.14(6) 8 7_455 ?
Gd2 Mn1 Gd2 129.55(4) 21_556 7_455 ?
Ca2 Mn1 Gd2 129.55(4) 21_556 7_455 ?
Gd2 Mn1 Gd2 129.55(4) 30 7_455 ?
Ca2 Mn1 Gd2 129.55(4) 30 7_455 ?
Ca2 Mn1 Gd2 0.00(7) 7_455 7_455 ?
Gd4 Bi1 Ca4 0.0 26_565 26_565 ?
Gd4 Bi1 Gd4 81.11(8) 26_565 29 ?
Ca4 Bi1 Gd4 81.11(8) 26_565 29 ?
Gd4 Bi1 Ca4 81.1 26_565 29 ?
Ca4 Bi1 Ca4 81.11(8) 26_565 29 ?
Gd4 Bi1 Ca4 0.0 29 29 ?
Gd4 Bi1 Gd1 88.96(5) 26_565 8 ?
Ca4 Bi1 Gd1 88.96(5) 26_565 8 ?
Gd4 Bi1 Gd1 143.77(5) 29 8 ?
Ca4 Bi1 Gd1 143.77(5) 29 8 ?
Gd4 Bi1 Ca1 88.96(5) 26_565 8 ?
Ca4 Bi1 Ca1 88.96(5) 26_565 8 ?
Gd4 Bi1 Ca1 143.77(5) 29 8 ?
Ca4 Bi1 Ca1 143.77(5) 29 8 ?
Gd1 Bi1 Ca1 0.0 8 8 ?
Gd4 Bi1 Ca1 143.77(5) 26_565 3 ?
Ca4 Bi1 Ca1 143.77(5) 26_565 3 ?
Gd4 Bi1 Ca1 88.96(5) 29 3 ?
Ca4 Bi1 Ca1 88.96(5) 29 3 ?
Gd1 Bi1 Ca1 117.5 8 3 ?
Ca1 Bi1 Ca1 117.49(6) 8 3 ?
Gd4 Bi1 Gd1 143.77(5) 26_565 3 ?
Ca4 Bi1 Gd1 143.77(5) 26_565 3 ?
Gd4 Bi1 Gd1 88.96(5) 29 3 ?
Ca4 Bi1 Gd1 88.96(5) 29 3 ?
Gd1 Bi1 Gd1 117.49(6) 8 3 ?
Ca1 Bi1 Gd1 117.49(6) 8 3 ?
Ca1 Bi1 Gd1 0.00(6) 3 3 ?
Gd4 Bi1 Bi4 139.44(4) 26_565 . ?
Ca4 Bi1 Bi4 139.44(4) 26_565 . ?
Gd4 Bi1 Bi4 139.44(4) 29 . ?
Ca4 Bi1 Bi4 139.44(4) 29 . ?
Gd1 Bi1 Bi4 58.74(3) 8 . ?
Ca1 Bi1 Bi4 58.74(3) 8 . ?
Ca1 Bi1 Bi4 58.74(3) 3 . ?
Gd1 Bi1 Bi4 58.74(3) 3 . ?
Gd4 Bi1 Ca2 138.84(5) 26_565 . ?
Ca4 Bi1 Ca2 138.84(5) 26_565 . ?
Gd4 Bi1 Ca2 86.39(5) 29 . ?
Ca4 Bi1 Ca2 86.39(5) 29 . ?
Gd1 Bi1 Ca2 78.45(4) 8 . ?
Ca1 Bi1 Ca2 78.45(4) 8 . ?
Ca1 Bi1 Ca2 74.28(4) 3 . ?
Gd1 Bi1 Ca2 74.28(4) 3 . ?
Bi4 Bi1 Ca2 63.00(3) . . ?
Gd4 Bi1 Gd2 86.39(5) 26_565 7_455 ?
Ca4 Bi1 Gd2 86.39(5) 26_565 7_455 ?
Gd4 Bi1 Gd2 138.84(5) 29 7_455 ?
Ca4 Bi1 Gd2 138.84(5) 29 7_455 ?
Gd1 Bi1 Gd2 74.28(4) 8 7_455 ?
Ca1 Bi1 Gd2 74.28(4) 8 7_455 ?
Ca1 Bi1 Gd2 78.45(4) 3 7_455 ?
Gd1 Bi1 Gd2 78.45(4) 3 7_455 ?
Bi4 Bi1 Gd2 63.00(3) . 7_455 ?
Ca2 Bi1 Gd2 126.0 . 7_455 ?
Mn1 Bi2 Gd2 73.89(4) 25 6 ?
Mn1 Bi2 Ca2 73.89(4) 25 6 ?
Gd2 Bi2 Ca2 0.0 6 6 ?
Mn1 Bi2 Ca4 85.52(4) 25 . ?
Gd2 Bi2 Ca4 141.28(5) 6 . ?
Ca2 Bi2 Ca4 141.28(5) 6 . ?
Mn1 Bi2 Ca1 137.67(3) 25 8 ?
Gd2 Bi2 Ca1 144.92(5) 6 8 ?
Ca2 Bi2 Ca1 144.92(5) 6 8 ?
Ca4 Bi2 Ca1 69.03(5) . 8 ?
Mn1 Bi2 Gd1 137.67(3) 25 8 ?
Gd2 Bi2 Gd1 144.92(5) 6 8 ?
Ca2 Bi2 Gd1 144.92(5) 6 8 ?
Ca4 Bi2 Gd1 69.03(5) . 8 ?
Ca1 Bi2 Gd1 0.00(6) 8 8 ?
Mn1 Bi2 Gd1 129.98(3) 25 4_554 ?
Gd2 Bi2 Gd1 81.14(5) 6 4_554 ?
Ca2 Bi2 Gd1 81.14(5) 6 4_554 ?
Ca4 Bi2 Gd1 88.05(5) . 4_554 ?
Ca1 Bi2 Gd1 83.83(4) 8 4_554 ?
Gd1 Bi2 Gd1 83.83(4) 8 4_554 ?
Mn1 Bi2 Ca1 129.98(3) 25 4_554 ?
Gd2 Bi2 Ca1 81.14(5) 6 4_554 ?
Ca2 Bi2 Ca1 81.14(5) 6 4_554 ?
Ca4 Bi2 Ca1 88.05(5) . 4_554 ?
Ca1 Bi2 Ca1 83.83(4) 8 4_554 ?
Gd1 Bi2 Ca1 83.8 8 4_554 ?
Gd1 Bi2 Ca1 0.0 4_554 4_554 ?
Mn1 Bi2 Gd3 135.42(3) 25 26_565 ?
Gd2 Bi2 Gd3 72.78(4) 6 26_565 ?
Ca2 Bi2 Gd3 72.78(4) 6 26_565 ?
Ca4 Bi2 Gd3 138.17(5) . 26_565 ?
Ca1 Bi2 Gd3 72.46(4) 8 26_565 ?
Gd1 Bi2 Gd3 72.46(4) 8 26_565 ?
Gd1 Bi2 Gd3 72.05(3) 4_554 26_565 ?
Ca1 Bi2 Gd3 72.05(3) 4_554 26_565 ?
Mn1 Bi2 Ca3 135.42(3) 25 26_565 ?
Gd2 Bi2 Ca3 72.78(4) 6 26_565 ?
Ca2 Bi2 Ca3 72.78(4) 6 26_565 ?
Ca4 Bi2 Ca3 138.17(5) . 26_565 ?
Ca1 Bi2 Ca3 72.46(4) 8 26_565 ?
Gd1 Bi2 Ca3 72.46(4) 8 26_565 ?
Gd1 Bi2 Ca3 72.05(3) 4_554 26_565 ?
Ca1 Bi2 Ca3 72.05(3) 4_554 26_565 ?
Gd3 Bi2 Ca3 0.0 26_565 26_565 ?
Mn1 Bi2 Gd4 81.16(3) 25 26_565 ?
Gd2 Bi2 Gd4 85.07(5) 6 26_565 ?
Ca2 Bi2 Gd4 85.07(5) 6 26_565 ?
Ca4 Bi2 Gd4 124.3 . 26_565 ?
Ca1 Bi2 Gd4 86.01(4) 8 26_565 ?
Gd1 Bi2 Gd4 86.01(4) 8 26_565 ?
Gd1 Bi2 Gd4 139.29(4) 4_554 26_565 ?
Ca1 Bi2 Gd4 139.29(4) 4_554 26_565 ?
Gd3 Bi2 Gd4 67.30(4) 26_565 26_565 ?
Ca3 Bi2 Gd4 67.30(4) 26_565 26_565 ?
Gd3 Bi3 Ca3 0.0 4_554 4_554 ?
Gd3 Bi3 Gd2 140.19(4) 4_554 3 ?
Ca3 Bi3 Gd2 140.19(4) 4_554 3 ?
Gd3 Bi3 Ca2 140.19(4) 4_554 3 ?
Ca3 Bi3 Ca2 140.19(4) 4_554 3 ?
Gd2 Bi3 Ca2 0.0 3 3 ?
Gd3 Bi3 Gd1 124.92(4) 4_554 8 ?
Ca3 Bi3 Gd1 124.92(4) 4_554 8 ?
Gd2 Bi3 Gd1 77.49(5) 3 8 ?
Ca2 Bi3 Gd1 77.49(5) 3 8 ?
Gd3 Bi3 Ca1 124.92(4) 4_554 8 ?
Ca3 Bi3 Ca1 124.92(4) 4_554 8 ?
Gd2 Bi3 Ca1 77.49(5) 3 8 ?
Ca2 Bi3 Ca1 77.49(5) 3 8 ?
Gd1 Bi3 Ca1 0.0 8 8 ?
Gd3 Bi3 Gd4 75.35(4) 4_554 6 ?
Ca3 Bi3 Gd4 75.35(4) 4_554 6 ?
Gd2 Bi3 Gd4 73.41(5) 3 6 ?
Ca2 Bi3 Gd4 73.41(5) 3 6 ?
Gd1 Bi3 Gd4 87.25(4) 8 6 ?
Ca1 Bi3 Gd4 87.25(4) 8 6 ?
Gd3 Bi3 Ca4 75.35(4) 4_554 6 ?
Ca3 Bi3 Ca4 75.35(4) 4_554 6 ?
Gd2 Bi3 Ca4 73.41(5) 3 6 ?
Ca2 Bi3 Ca4 73.41(5) 3 6 ?
Gd1 Bi3 Ca4 87.25(4) 8 6 ?
Ca1 Bi3 Ca4 87.25(4) 8 6 ?
Gd4 Bi3 Ca4 0.0 6 6 ?
Gd3 Bi3 Ca1 138.14(4) 4_554 . ?
Ca3 Bi3 Ca1 138.14(4) 4_554 . ?
Gd2 Bi3 Ca1 76.30(5) 3 . ?
Ca2 Bi3 Ca1 76.30(5) 3 . ?
Gd1 Bi3 Ca1 72.4 8 . ?
Ca1 Bi3 Ca1 72.42(5) 8 . ?
Gd4 Bi3 Ca1 146.50(5) 6 . ?
Ca4 Bi3 Ca1 146.50(5) 6 . ?
Gd3 Bi3 Gd4 70.58(4) 4_554 8 ?
Ca3 Bi3 Gd4 70.58(4) 4_554 8 ?
Gd2 Bi3 Gd4 137.30(5) 3 8 ?
Ca2 Bi3 Gd4 137.30(5) 3 8 ?
Gd1 Bi3 Gd4 110.77(5) 8 8 ?
Ca1 Bi3 Gd4 110.77(5) 8 8 ?
Gd4 Bi3 Gd4 145.88(5) 6 8 ?
Ca4 Bi3 Gd4 145.88(5) 6 8 ?
Ca1 Bi3 Gd4 67.57(5) . 8 ?
Gd3 Bi3 Ca4 70.58(4) 4_554 8 ?
Ca3 Bi3 Ca4 70.58(4) 4_554 8 ?
Gd2 Bi3 Ca4 137.30(5) 3 8 ?
Ca2 Bi3 Ca4 137.30(5) 3 8 ?
Gd1 Bi3 Ca4 110.77(5) 8 8 ?
Ca1 Bi3 Ca4 110.77(5) 8 8 ?
Gd4 Bi3 Ca4 145.9 6 8 ?
Ca4 Bi3 Ca4 145.88(5) 6 8 ?
Ca1 Bi3 Ca4 67.57(5) . 8 ?
Gd4 Bi3 Ca4 0.0 8 8 ?
Ca1 Bi4 Gd1 142.6 . 3 ?
Ca1 Bi4 Ca1 142.55(6) . 3 ?
Gd1 Bi4 Ca1 0.0 3 3 ?
Ca1 Bi4 Gd1 119.9 . 7_455 ?
Gd1 Bi4 Gd1 72.95(5) 3 7_455 ?
Ca1 Bi4 Gd1 72.95(5) 3 7_455 ?
Ca1 Bi4 Ca1 119.95(6) . 7_455 ?
Gd1 Bi4 Ca1 73.0 3 7_455 ?
Ca1 Bi4 Ca1 72.95(5) 3 7_455 ?
Gd1 Bi4 Ca1 0.0 7_455 7_455 ?
Ca1 Bi4 Gd1 73.0 . 8 ?
Gd1 Bi4 Gd1 119.95(6) 3 8 ?
Ca1 Bi4 Gd1 119.95(6) 3 8 ?
Gd1 Bi4 Gd1 142.55(6) 7_455 8 ?
Ca1 Bi4 Gd1 142.55(6) 7_455 8 ?
Ca1 Bi4 Ca1 72.95(5) . 8 ?
Gd1 Bi4 Ca1 119.9 3 8 ?
Ca1 Bi4 Ca1 119.95(6) 3 8 ?
Gd1 Bi4 Ca1 142.6 7_455 8 ?
Ca1 Bi4 Ca1 142.55(6) 7_455 8 ?
Gd1 Bi4 Ca1 0.0 8 8 ?
Ca1 Bi4 Bi1 59.97(3) . 3 ?
Gd1 Bi4 Bi1 120.03(3) 3 3 ?
Ca1 Bi4 Bi1 120.03(3) 3 3 ?
Gd1 Bi4 Bi1 59.97(3) 7_455 3 ?
Ca1 Bi4 Bi1 59.97(3) 7_455 3 ?
Gd1 Bi4 Bi1 120.03(3) 8 3 ?
Ca1 Bi4 Bi1 120.03(3) 8 3 ?
Ca1 Bi4 Bi1 120.03(3) . . ?
Gd1 Bi4 Bi1 59.97(3) 3 . ?
Ca1 Bi4 Bi1 59.97(3) 3 . ?
Gd1 Bi4 Bi1 120.03(3) 7_455 . ?
Ca1 Bi4 Bi1 120.03(3) 7_455 . ?
Gd1 Bi4 Bi1 59.97(3) 8 . ?
Ca1 Bi4 Bi1 59.97(3) 8 . ?
Bi1 Bi4 Bi1 180.0 3 . ?
Ca1 Bi4 Ca2 142.51(4) . . ?
Gd1 Bi4 Ca2 72.96(4) 3 . ?
Ca1 Bi4 Ca2 72.96(4) 3 . ?
Gd1 Bi4 Ca2 73.96(4) 7_455 . ?
Ca1 Bi4 Ca2 73.96(4) 7_455 . ?
Gd1 Bi4 Ca2 77.05(4) 8 . ?
Ca1 Bi4 Ca2 77.05(4) 8 . ?
Bi1 Bi4 Ca2 121.11(3) 3 . ?
Bi1 Bi4 Ca2 58.89(3) . . ?


_refine_diff_density_max         3.523
_refine_diff_density_min         -2.794
_refine_diff_density_rms         0.526

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx_CCDC4
_database_code_depnum_ccdc_archive 'CCDC 1577799'
_audit_update_record             
;
2017-10-02 deposited with the CCDC.
2017-11-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Bi11 Ca13.38 Mn Sm0.62'
_chemical_formula_weight         2983.76

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 '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'

_space_group_crystal_system      tetragonal
_space_group_IT_number           142
_space_group_name_H-M_alt        'I 41/a c d'
_space_group_name_Hall           '-I 4bd 2c'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y+1/4, x+3/4, z+1/4'
'-x, -y+1/2, z'
'y+1/4, -x+1/4, z+3/4'
'x, -y, -z+1/2'
'-x+1/2, y, -z'
'y+3/4, x+1/4, -z+1/4'
'-y+1/4, -x+1/4, -z+1/4'
'x+1/2, y+1/2, z+1/2'
'-y+3/4, x+5/4, z+3/4'
'-x+1/2, -y+1, z+1/2'
'y+3/4, -x+3/4, z+5/4'
'x+1/2, -y+1/2, -z+1'
'-x+1, y+1/2, -z+1/2'
'y+5/4, x+3/4, -z+3/4'
'-y+3/4, -x+3/4, -z+3/4'
'-x, -y, -z'
'y-1/4, -x-3/4, -z-1/4'
'x, y-1/2, -z'
'-y-1/4, x-1/4, -z-3/4'
'-x, y, z-1/2'
'x-1/2, -y, z'
'-y-3/4, -x-1/4, z-1/4'
'y-1/4, x-1/4, z-1/4'
'-x+1/2, -y+1/2, -z+1/2'
'y+1/4, -x-1/4, -z+1/4'
'x+1/2, y, -z+1/2'
'-y+1/4, x+1/4, -z-1/4'
'-x+1/2, y+1/2, z'
'x, -y+1/2, z+1/2'
'-y-1/4, -x+1/4, z+1/4'
'y+1/4, x+1/4, z+1/4'

_cell_length_a                   17.0213(13)
_cell_length_b                   17.0213(13)
_cell_length_c                   22.5111(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6522.0(11)
_cell_formula_units_Z            8
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    2864
_cell_measurement_theta_min      3.39
_cell_measurement_theta_max      29.34

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    6.077
_exptl_crystal_F_000             9954
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    62.689
_shelx_estimated_absorpt_T_min   0.038
_shelx_estimated_absorpt_T_max   0.082
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1088
_exptl_absorpt_correction_T_max  0.4322
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26879
_diffrn_reflns_av_unetI/netI     0.0888
_diffrn_reflns_av_R_equivalents  0.1329
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.393
_diffrn_reflns_theta_max         29.708
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2321
_reflns_number_gt                1946
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+106.6035P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.000010(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2321
_refine_ls_number_parameters     66
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0527
_refine_ls_R_factor_gt           0.0430
_refine_ls_wR_factor_ref         0.1049
_refine_ls_wR_factor_gt          0.0989
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ca1 Ca 0.04097(10) 0.07363(10) 0.17159(8) 0.0135(6) Uani 0.930(4) 1 d . . P . .
Sm1 Sm 0.04097(10) 0.07363(10) 0.17159(8) 0.0135(6) Uani 0.070(4) 1 d . . P . .
Ca2 Ca 0.02356(12) 0.37663(11) 0.00362(10) 0.0159(7) Uani 0.956(5) 1 d . . P .
.
Sm2 Sm 0.02356(12) 0.37663(11) 0.00362(10) 0.0159(7) Uani 0.044(5) 1 d . . P .
.
Ca3 Ca 0.35299(15) 0.0000 0.2500 0.0131(10) Uani 0.962(6) 2 d S T P . .
Sm3 Sm 0.35299(15) 0.0000 0.2500 0.0131(10) Uani 0.038(6) 2 d S T P . .
Ca4 Ca 0.34137(14) 0.07281(12) 0.09263(10) 0.0178(8) Uani 0.977(4) 1 d . . P .
.
Sm4 Sm 0.34137(14) 0.07281(12) 0.09263(10) 0.0178(8) Uani 0.023(4) 1 d . . P .
.
Mn1 Mn 0.0000 0.2500 0.3750 0.0132(6) Uani 1 4 d S T P . .
Bi1 Bi 0.13854(2) 0.38854(2) 0.1250 0.01145(15) Uani 1 2 d S T P . .
Bi2 Bi 0.35861(2) 0.25598(2) 0.05957(2) 0.01266(14) Uani 1 1 d . . . . .
Bi3 Bi 0.12966(2) 0.02744(2) 0.04697(2) 0.01327(14) Uani 1 1 d . . . . .
Bi4 Bi 0.0000 0.2500 0.1250 0.01198(18) Uani 1 4 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Ca1 Bi2 3.2313(17) 8 ?
Ca1 Bi4 3.2555(17) . ?
Ca1 Bi2 3.2621(19) 2_545 ?
Ca1 Bi3 3.2689(18) 8 ?
Ca1 Bi3 3.2812(19) . ?
Ca1 Bi1 3.2941(18) 3 ?
Ca1 Sm4 3.656(3) 8 ?
Ca1 Ca4 3.656(3) 8 ?
Ca1 Sm3 3.863(3) 27_455 ?
Ca1 Ca3 3.863(3) 27_455 ?
Ca1 Ca1 3.876(3) 8 ?
Ca1 Sm1 3.876(3) 8 ?
Ca2 Bi2 3.204(2) 6 ?
Ca2 Bi3 3.228(2) 3 ?
Ca2 Bi3 3.339(2) 19_565 ?
Ca2 Bi1 3.367(2) . ?
Ca2 Bi4 3.503(2) . ?
Ca2 Mn1 3.632(2) 21 ?
Ca2 Sm3 3.871(2) 26_565 ?
Ca2 Ca3 3.871(2) 26_565 ?
Ca2 Bi2 3.873(2) 13_454 ?
Ca2 Sm4 3.880(3) 13_454 ?
Ca2 Ca4 3.880(3) 13_454 ?
Ca2 Ca1 4.027(3) 3 ?
Ca3 Bi3 3.2004(19) 2_545 ?
Ca3 Bi3 3.2004(19) 8 ?
Ca3 Bi2 3.3134(19) 20_656 ?
Ca3 Bi2 3.3134(19) 31_655 ?
Ca3 Bi1 3.3968(3) 25 ?
Ca3 Bi1 3.3968(3) 20_656 ?
Ca3 Ca4 3.758(2) . ?
Ca3 Sm4 3.758(2) 5 ?
Ca3 Ca4 3.758(2) 5 ?
Ca3 Ca1 3.863(3) 27 ?
Ca3 Sm1 3.863(3) 27 ?
Ca4 Bi2 3.219(2) . ?
Ca4 Bi1 3.238(2) 20_656 ?
Ca4 Bi3 3.273(2) 6 ?
Ca4 Bi3 3.305(2) 8 ?
Ca4 Bi2 3.460(2) 20_656 ?
Ca4 Ca1 3.656(3) 8 ?
Ca4 Sm1 3.656(3) 8 ?
Ca4 Bi3 3.826(2) . ?
Ca4 Sm2 3.880(3) 13_554 ?
Ca4 Ca2 3.880(3) 13_554 ?
Mn1 Bi2 2.8234(4) 2_545 ?
Mn1 Bi2 2.8234(4) 25 ?
Mn1 Bi2 2.8234(4) 12_454 ?
Mn1 Bi2 2.8234(4) 27_455 ?
Mn1 Ca2 3.632(2) 8 ?
Mn1 Sm2 3.632(2) 8 ?
Mn1 Sm2 3.632(2) 21_556 ?
Mn1 Ca2 3.632(2) 21_556 ?
Mn1 Sm2 3.632(2) 30 ?
Mn1 Ca2 3.632(2) 30 ?
Mn1 Ca2 3.632(2) 7_455 ?
Mn1 Sm2 3.632(2) 7_455 ?
Bi1 Sm4 3.238(2) 26_565 ?
Bi1 Ca4 3.238(2) 26_565 ?
Bi1 Sm4 3.238(2) 29 ?
Bi1 Ca4 3.238(2) 29 ?
Bi1 Sm1 3.2940(18) 8 ?
Bi1 Ca1 3.2940(18) 8 ?
Bi1 Ca1 3.2940(18) 3 ?
Bi1 Sm1 3.2940(18) 3 ?
Bi1 Bi4 3.3349(6) . ?
Bi1 Sm2 3.367(2) 7_455 ?
Bi2 Mn1 2.8234(4) 25 ?
Bi2 Sm2 3.204(2) 6 ?
Bi2 Ca2 3.204(2) 6 ?
Bi2 Ca1 3.2313(17) 8 ?
Bi2 Sm1 3.2313(17) 8 ?
Bi2 Sm1 3.2621(19) 4_554 ?
Bi2 Ca1 3.2621(19) 4_554 ?
Bi2 Sm3 3.3133(19) 26_565 ?
Bi2 Ca3 3.3133(19) 26_565 ?
Bi2 Sm4 3.460(2) 26_565 ?
Bi3 Sm3 3.2005(19) 4_554 ?
Bi3 Ca3 3.2005(19) 4_554 ?
Bi3 Sm2 3.228(2) 3 ?
Bi3 Ca2 3.228(2) 3 ?
Bi3 Sm1 3.2690(18) 8 ?
Bi3 Ca1 3.2690(18) 8 ?
Bi3 Sm4 3.273(2) 6 ?
Bi3 Ca4 3.273(2) 6 ?
Bi3 Sm4 3.305(2) 8 ?
Bi3 Ca4 3.305(2) 8 ?
Bi4 Sm1 3.2555(17) 7_455 ?
Bi4 Ca1 3.2555(17) 7_455 ?
Bi4 Sm1 3.2555(17) 3 ?
Bi4 Ca1 3.2555(17) 3 ?
Bi4 Sm1 3.2555(17) 8 ?
Bi4 Ca1 3.2555(17) 8 ?
Bi4 Bi1 3.3349(6) 3 ?

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
Bi2 Ca1 Bi4 150.99(6) 8 . ?
Bi2 Ca1 Bi2 89.41(5) 8 2_545 ?
Bi4 Ca1 Bi2 94.93(5) . 2_545 ?
Bi2 Ca1 Bi3 116.03(5) 8 8 ?
Bi4 Ca1 Bi3 92.75(4) . 8 ?
Bi2 Ca1 Bi3 88.92(5) 2_545 8 ?
Bi2 Ca1 Bi3 89.77(4) 8 . ?
Bi4 Ca1 Bi3 92.53(5) . . ?
Bi2 Ca1 Bi3 166.05(6) 2_545 . ?
Bi3 Ca1 Bi3 78.95(4) 8 . ?
Bi2 Ca1 Bi1 90.00(4) 8 3 ?
Bi4 Ca1 Bi1 61.22(3) . 3 ?
Bi2 Ca1 Bi1 92.30(4) 2_545 3 ?
Bi3 Ca1 Bi1 153.95(6) 8 3 ?
Bi3 Ca1 Bi1 101.62(5) . 3 ?
Bi2 Ca1 Sm4 55.31(4) 8 8 ?
Bi4 Ca1 Sm4 144.69(6) . 8 ?
Bi2 Ca1 Sm4 112.27(6) 2_545 8 ?
Bi3 Ca1 Sm4 66.81(5) 8 8 ?
Bi3 Ca1 Sm4 56.59(4) . 8 ?
Bi1 Ca1 Sm4 135.28(6) 3 8 ?
Bi2 Ca1 Ca4 55.31(4) 8 8 ?
Bi4 Ca1 Ca4 144.69(6) . 8 ?
Bi2 Ca1 Ca4 112.27(6) 2_545 8 ?
Bi3 Ca1 Ca4 66.81(5) 8 8 ?
Bi3 Ca1 Ca4 56.59(4) . 8 ?
Bi1 Ca1 Ca4 135.28(6) 3 8 ?
Sm4 Ca1 Ca4 0.0 8 8 ?
Bi2 Ca1 Sm3 54.81(3) 8 27_455 ?
Bi4 Ca1 Sm3 105.60(5) . 27_455 ?
Bi2 Ca1 Sm3 54.64(3) 2_545 27_455 ?
Bi3 Ca1 Sm3 139.74(6) 8 27_455 ?
Bi3 Ca1 Sm3 133.94(5) . 27_455 ?
Bi1 Ca1 Sm3 55.99(3) 3 27_455 ?
Sm4 Ca1 Sm3 108.42(5) 8 27_455 ?
Ca4 Ca1 Sm3 108.42(5) 8 27_455 ?
Bi2 Ca1 Ca3 54.81(3) 8 27_455 ?
Bi4 Ca1 Ca3 105.60(5) . 27_455 ?
Bi2 Ca1 Ca3 54.64(3) 2_545 27_455 ?
Bi3 Ca1 Ca3 139.74(6) 8 27_455 ?
Bi3 Ca1 Ca3 133.94(5) . 27_455 ?
Bi1 Ca1 Ca3 55.99(3) 3 27_455 ?
Sm4 Ca1 Ca3 108.42(5) 8 27_455 ?
Ca4 Ca1 Ca3 108.42(5) 8 27_455 ?
Sm3 Ca1 Ca3 0.0 27_455 27_455 ?
Bi2 Ca1 Ca1 142.09(6) 8 8 ?
Bi4 Ca1 Ca1 53.47(3) . 8 ?
Bi2 Ca1 Ca1 123.54(7) 2_545 8 ?
Bi3 Ca1 Ca1 53.87(4) 8 8 ?
Bi3 Ca1 Ca1 53.58(4) . 8 ?
Bi1 Ca1 Ca1 105.25(5) 3 8 ?
Sm4 Ca1 Ca1 91.85(4) 8 8 ?
Ca4 Ca1 Ca1 91.85(4) 8 8 ?
Sm3 Ca1 Ca1 158.85(3) 27_455 8 ?
Ca3 Ca1 Ca1 158.85(3) 27_455 8 ?
Bi2 Ca1 Sm1 142.09(6) 8 8 ?
Bi4 Ca1 Sm1 53.47(3) . 8 ?
Bi2 Ca1 Sm1 123.54(7) 2_545 8 ?
Bi3 Ca1 Sm1 53.87(4) 8 8 ?
Bi3 Ca1 Sm1 53.58(4) . 8 ?
Bi1 Ca1 Sm1 105.25(5) 3 8 ?
Sm4 Ca1 Sm1 91.85(4) 8 8 ?
Ca4 Ca1 Sm1 91.85(4) 8 8 ?
Sm3 Ca1 Sm1 158.85(3) 27_455 8 ?
Ca3 Ca1 Sm1 158.85(3) 27_455 8 ?
Ca1 Ca1 Sm1 0.00(6) 8 8 ?
Bi2 Ca2 Bi3 164.64(7) 6 3 ?
Bi2 Ca2 Bi3 90.16(5) 6 19_565 ?
Bi3 Ca2 Bi3 98.70(5) 3 19_565 ?
Bi2 Ca2 Bi1 92.01(5) 6 . ?
Bi3 Ca2 Bi1 101.18(6) 3 . ?
Bi3 Ca2 Bi1 85.19(5) 19_565 . ?
Bi2 Ca2 Bi4 91.35(5) 6 . ?
Bi3 Ca2 Bi4 89.02(5) 3 . ?
Bi3 Ca2 Bi4 143.22(7) 19_565 . ?
Bi1 Ca2 Bi4 58.04(4) . . ?
Bi2 Ca2 Mn1 48.29(3) 6 21 ?
Bi3 Ca2 Mn1 116.87(6) 3 21 ?
Bi3 Ca2 Mn1 104.13(6) 19_565 21 ?
Bi1 Ca2 Mn1 138.32(6) . 21 ?
Bi4 Ca2 Mn1 104.12(5) . 21 ?
Bi2 Ca2 Sm3 54.88(5) 6 26_565 ?
Bi3 Ca2 Sm3 139.95(7) 3 26_565 ?
Bi3 Ca2 Sm3 52.07(4) 19_565 26_565 ?
Bi1 Ca2 Sm3 55.45(3) . 26_565 ?
Bi4 Ca2 Sm3 100.69(6) . 26_565 ?
Mn1 Ca2 Sm3 98.41(5) 21 26_565 ?
Bi2 Ca2 Ca3 54.88(5) 6 26_565 ?
Bi3 Ca2 Ca3 139.95(7) 3 26_565 ?
Bi3 Ca2 Ca3 52.07(4) 19_565 26_565 ?
Bi1 Ca2 Ca3 55.45(3) . 26_565 ?
Bi4 Ca2 Ca3 100.69(6) . 26_565 ?
Mn1 Ca2 Ca3 98.41(5) 21 26_565 ?
Sm3 Ca2 Ca3 0.0 26_565 26_565 ?
Bi2 Ca2 Bi2 85.25(5) 6 13_454 ?
Bi3 Ca2 Bi2 79.64(4) 3 13_454 ?
Bi3 Ca2 Bi2 135.63(7) 19_565 13_454 ?
Bi1 Ca2 Bi2 138.98(6) . 13_454 ?
Bi4 Ca2 Bi2 81.08(4) . 13_454 ?
Mn1 Ca2 Bi2 44.05(2) 21 13_454 ?
Sm3 Ca2 Bi2 140.02(6) 26_565 13_454 ?
Ca3 Ca2 Bi2 140.02(6) 26_565 13_454 ?
Bi2 Ca2 Sm4 113.24(7) 6 13_454 ?
Bi3 Ca2 Sm4 53.90(5) 3 13_454 ?
Bi3 Ca2 Sm4 94.09(6) 19_565 13_454 ?
Bi1 Ca2 Sm4 154.75(7) . 13_454 ?
Bi4 Ca2 Sm4 118.72(6) . 13_454 ?
Mn1 Ca2 Sm4 66.31(5) 21 13_454 ?
Sm3 Ca2 Sm4 139.84(7) 26_565 13_454 ?
Ca3 Ca2 Sm4 139.84(7) 26_565 13_454 ?
Bi2 Ca2 Sm4 49.06(4) 13_454 13_454 ?
Bi2 Ca2 Ca4 113.24(7) 6 13_454 ?
Bi3 Ca2 Ca4 53.90(5) 3 13_454 ?
Bi3 Ca2 Ca4 94.09(6) 19_565 13_454 ?
Bi1 Ca2 Ca4 154.75(7) . 13_454 ?
Bi4 Ca2 Ca4 118.72(6) . 13_454 ?
Mn1 Ca2 Ca4 66.31(5) 21 13_454 ?
Sm3 Ca2 Ca4 139.84(7) 26_565 13_454 ?
Ca3 Ca2 Ca4 139.84(7) 26_565 13_454 ?
Bi2 Ca2 Ca4 49.06(4) 13_454 13_454 ?
Sm4 Ca2 Ca4 0.0 13_454 13_454 ?
Bi2 Ca2 Ca1 136.25(7) 6 3 ?
Bi3 Ca2 Ca1 52.37(4) 3 3 ?
Bi3 Ca2 Ca1 107.83(6) 19_565 3 ?
Bi1 Ca2 Ca1 51.98(4) . 3 ?
Bi4 Ca2 Ca1 50.64(4) . 3 ?
Mn1 Ca2 Ca1 147.47(6) 21 3 ?
Sm3 Ca2 Ca1 105.81(5) 26_565 3 ?
Ca3 Ca2 Ca1 105.81(5) 26_565 3 ?
Bi2 Ca2 Ca1 105.64(5) 13_454 3 ?
Sm4 Ca2 Ca1 105.05(6) 13_454 3 ?
Ca4 Ca2 Ca1 105.05(6) 13_454 3 ?
Bi3 Ca3 Bi3 92.15(7) 2_545 8 ?
Bi3 Ca3 Bi2 173.41(3) 2_545 20_656 ?
Bi3 Ca3 Bi2 90.673(11) 8 20_656 ?
Bi3 Ca3 Bi2 90.673(11) 2_545 31_655 ?
Bi3 Ca3 Bi2 173.41(3) 8 31_655 ?
Bi2 Ca3 Bi2 87.15(6) 20_656 31_655 ?
Bi3 Ca3 Bi1 96.50(3) 2_545 25 ?
Bi3 Ca3 Bi1 86.89(3) 8 25 ?
Bi2 Ca3 Bi1 89.59(4) 20_656 25 ?
Bi2 Ca3 Bi1 86.88(3) 31_655 25 ?
Bi3 Ca3 Bi1 86.89(3) 2_545 20_656 ?
Bi3 Ca3 Bi1 96.50(3) 8 20_656 ?
Bi2 Ca3 Bi1 86.88(3) 20_656 20_656 ?
Bi2 Ca3 Bi1 89.59(4) 31_655 20_656 ?
Bi1 Ca3 Bi1 175.14(9) 25 20_656 ?
Bi3 Ca3 Ca4 119.08(6) 2_545 . ?
Bi3 Ca3 Ca4 56.01(4) 8 . ?
Bi2 Ca3 Ca4 58.17(4) 20_656 . ?
Bi2 Ca3 Ca4 127.13(7) 31_655 . ?
Bi1 Ca3 Ca4 126.79(3) 25 . ?
Bi1 Ca3 Ca4 53.53(3) 20_656 . ?
Bi3 Ca3 Sm4 56.01(4) 2_545 5 ?
Bi3 Ca3 Sm4 119.08(6) 8 5 ?
Bi2 Ca3 Sm4 127.13(7) 20_656 5 ?
Bi2 Ca3 Sm4 58.17(4) 31_655 5 ?
Bi1 Ca3 Sm4 53.53(3) 25 5 ?
Bi1 Ca3 Sm4 126.79(3) 20_656 5 ?
Ca4 Ca3 Sm4 174.0 . 5 ?
Bi3 Ca3 Ca4 56.01(4) 2_545 5 ?
Bi3 Ca3 Ca4 119.08(6) 8 5 ?
Bi2 Ca3 Ca4 127.13(7) 20_656 5 ?
Bi2 Ca3 Ca4 58.17(4) 31_655 5 ?
Bi1 Ca3 Ca4 53.53(3) 25 5 ?
Bi1 Ca3 Ca4 126.79(3) 20_656 5 ?
Ca4 Ca3 Ca4 173.97(11) . 5 ?
Sm4 Ca3 Ca4 0.0 5 5 ?
Bi3 Ca3 Ca1 129.14(3) 2_545 27 ?
Bi3 Ca3 Ca1 121.19(3) 8 27 ?
Bi2 Ca3 Ca1 53.41(4) 20_656 27 ?
Bi2 Ca3 Ca1 52.85(4) 31_655 27 ?
Bi1 Ca3 Ca1 53.50(4) 25 27 ?
Bi1 Ca3 Ca1 121.64(7) 20_656 27 ?
Ca4 Ca3 Ca1 111.55(6) . 27 ?
Sm4 Ca3 Ca1 73.73(5) 5 27 ?
Ca4 Ca3 Ca1 73.73(5) 5 27 ?
Bi3 Ca3 Sm1 129.14(3) 2_545 27 ?
Bi3 Ca3 Sm1 121.19(3) 8 27 ?
Bi2 Ca3 Sm1 53.41(4) 20_656 27 ?
Bi2 Ca3 Sm1 52.85(4) 31_655 27 ?
Bi1 Ca3 Sm1 53.50(4) 25 27 ?
Bi1 Ca3 Sm1 121.64(7) 20_656 27 ?
Ca4 Ca3 Sm1 111.55(6) . 27 ?
Sm4 Ca3 Sm1 73.73(5) 5 27 ?
Ca4 Ca3 Sm1 73.73(5) 5 27 ?
Ca1 Ca3 Sm1 0.00(5) 27 27 ?
Bi2 Ca4 Bi1 168.70(8) . 20_656 ?
Bi2 Ca4 Bi3 89.59(5) . 6 ?
Bi1 Ca4 Bi3 88.37(5) 20_656 6 ?
Bi2 Ca4 Bi3 89.57(5) . 8 ?
Bi1 Ca4 Bi3 97.61(6) 20_656 8 ?
Bi3 Ca4 Bi3 150.68(8) 6 8 ?
Bi2 Ca4 Bi2 84.73(5) . 20_656 ?
Bi1 Ca4 Bi2 87.03(5) 20_656 20_656 ?
Bi3 Ca4 Bi2 122.64(7) 6 20_656 ?
Bi3 Ca4 Bi2 86.44(5) 8 20_656 ?
Bi2 Ca4 Ca1 55.63(4) . 8 ?
Bi1 Ca4 Ca1 135.65(7) 20_656 8 ?
Bi3 Ca4 Ca1 100.45(6) 6 8 ?
Bi3 Ca4 Ca1 55.97(4) 8 8 ?
Bi2 Ca4 Ca1 121.40(7) 20_656 8 ?
Bi2 Ca4 Sm1 55.63(4) . 8 ?
Bi1 Ca4 Sm1 135.65(7) 20_656 8 ?
Bi3 Ca4 Sm1 100.45(6) 6 8 ?
Bi3 Ca4 Sm1 55.97(4) 8 8 ?
Bi2 Ca4 Sm1 121.40(7) 20_656 8 ?
Ca1 Ca4 Sm1 0.00(7) 8 8 ?
Bi2 Ca4 Ca3 122.18(6) . . ?
Bi1 Ca4 Ca3 57.51(3) 20_656 . ?
Bi3 Ca4 Ca3 145.00(7) 6 . ?
Bi3 Ca4 Ca3 53.42(5) 8 . ?
Bi2 Ca4 Ca3 54.46(5) 20_656 . ?
Ca1 Ca4 Ca3 109.39(7) 8 . ?
Sm1 Ca4 Ca3 109.39(7) 8 . ?
Bi2 Ca4 Bi3 102.67(6) . . ?
Bi1 Ca4 Bi3 87.96(5) 20_656 . ?
Bi3 Ca4 Bi3 80.58(5) 6 . ?
Bi3 Ca4 Bi3 71.03(4) 8 . ?
Bi2 Ca4 Bi3 156.04(7) 20_656 . ?
Ca1 Ca4 Bi3 51.75(4) 8 . ?
Sm1 Ca4 Bi3 51.75(4) 8 . ?
Ca3 Ca4 Bi3 103.66(6) . . ?
Bi2 Ca4 Sm2 65.36(5) . 13_554 ?
Bi1 Ca4 Sm2 104.84(6) 20_656 13_554 ?
Bi3 Ca4 Sm2 52.83(4) 6 13_554 ?
Bi3 Ca4 Sm2 148.75(7) 8 13_554 ?
Bi2 Ca4 Sm2 73.50(5) 20_656 13_554 ?
Ca1 Ca4 Sm2 115.12(7) 8 13_554 ?
Sm1 Ca4 Sm2 115.12(7) 8 13_554 ?
Ca3 Ca4 Sm2 123.88(8) . 13_554 ?
Bi3 Ca4 Sm2 130.36(7) . 13_554 ?
Bi2 Ca4 Ca2 65.36(5) . 13_554 ?
Bi1 Ca4 Ca2 104.84(6) 20_656 13_554 ?
Bi3 Ca4 Ca2 52.83(4) 6 13_554 ?
Bi3 Ca4 Ca2 148.75(7) 8 13_554 ?
Bi2 Ca4 Ca2 73.50(5) 20_656 13_554 ?
Ca1 Ca4 Ca2 115.12(7) 8 13_554 ?
Sm1 Ca4 Ca2 115.12(7) 8 13_554 ?
Ca3 Ca4 Ca2 123.88(8) . 13_554 ?
Bi3 Ca4 Ca2 130.36(7) . 13_554 ?
Sm2 Ca4 Ca2 0.0 13_554 13_554 ?
Bi2 Mn1 Bi2 105.792(9) 2_545 25 ?
Bi2 Mn1 Bi2 117.111(19) 2_545 12_454 ?
Bi2 Mn1 Bi2 105.792(9) 25 12_454 ?
Bi2 Mn1 Bi2 105.792(9) 2_545 27_455 ?
Bi2 Mn1 Bi2 117.111(19) 25 27_455 ?
Bi2 Mn1 Bi2 105.792(9) 12_454 27_455 ?
Bi2 Mn1 Ca2 57.90(3) 2_545 8 ?
Bi2 Mn1 Ca2 156.61(3) 25 8 ?
Bi2 Mn1 Ca2 72.52(3) 12_454 8 ?
Bi2 Mn1 Ca2 85.07(3) 27_455 8 ?
Bi2 Mn1 Sm2 57.90(3) 2_545 8 ?
Bi2 Mn1 Sm2 156.61(3) 25 8 ?
Bi2 Mn1 Sm2 72.52(3) 12_454 8 ?
Bi2 Mn1 Sm2 85.07(3) 27_455 8 ?
Ca2 Mn1 Sm2 0.00(8) 8 8 ?
Bi2 Mn1 Sm2 156.61(3) 2_545 21_556 ?
Bi2 Mn1 Sm2 72.52(3) 25 21_556 ?
Bi2 Mn1 Sm2 85.07(3) 12_454 21_556 ?
Bi2 Mn1 Sm2 57.90(3) 27_455 21_556 ?
Ca2 Mn1 Sm2 129.46(4) 8 21_556 ?
Sm2 Mn1 Sm2 129.46(4) 8 21_556 ?
Bi2 Mn1 Ca2 156.61(3) 2_545 21_556 ?
Bi2 Mn1 Ca2 72.52(3) 25 21_556 ?
Bi2 Mn1 Ca2 85.07(3) 12_454 21_556 ?
Bi2 Mn1 Ca2 57.90(3) 27_455 21_556 ?
Ca2 Mn1 Ca2 129.46(4) 8 21_556 ?
Sm2 Mn1 Ca2 129.5 8 21_556 ?
Sm2 Mn1 Ca2 0.0 21_556 21_556 ?
Bi2 Mn1 Sm2 85.07(3) 2_545 30 ?
Bi2 Mn1 Sm2 57.90(3) 25 30 ?
Bi2 Mn1 Sm2 156.61(3) 12_454 30 ?
Bi2 Mn1 Sm2 72.52(3) 27_455 30 ?
Ca2 Mn1 Sm2 129.46(4) 8 30 ?
Sm2 Mn1 Sm2 129.46(4) 8 30 ?
Sm2 Mn1 Sm2 74.27(6) 21_556 30 ?
Ca2 Mn1 Sm2 74.27(6) 21_556 30 ?
Bi2 Mn1 Ca2 85.07(3) 2_545 30 ?
Bi2 Mn1 Ca2 57.90(3) 25 30 ?
Bi2 Mn1 Ca2 156.61(3) 12_454 30 ?
Bi2 Mn1 Ca2 72.52(3) 27_455 30 ?
Ca2 Mn1 Ca2 129.46(4) 8 30 ?
Sm2 Mn1 Ca2 129.5 8 30 ?
Sm2 Mn1 Ca2 74.3 21_556 30 ?
Ca2 Mn1 Ca2 74.27(6) 21_556 30 ?
Sm2 Mn1 Ca2 0.0 30 30 ?
Bi2 Mn1 Ca2 72.52(3) 2_545 7_455 ?
Bi2 Mn1 Ca2 85.07(3) 25 7_455 ?
Bi2 Mn1 Ca2 57.90(3) 12_454 7_455 ?
Bi2 Mn1 Ca2 156.61(3) 27_455 7_455 ?
Ca2 Mn1 Ca2 74.27(6) 8 7_455 ?
Sm2 Mn1 Ca2 74.3 8 7_455 ?
Sm2 Mn1 Ca2 129.5 21_556 7_455 ?
Ca2 Mn1 Ca2 129.46(4) 21_556 7_455 ?
Sm2 Mn1 Ca2 129.5 30 7_455 ?
Ca2 Mn1 Ca2 129.46(4) 30 7_455 ?
Bi2 Mn1 Sm2 72.52(3) 2_545 7_455 ?
Bi2 Mn1 Sm2 85.07(3) 25 7_455 ?
Bi2 Mn1 Sm2 57.90(3) 12_454 7_455 ?
Bi2 Mn1 Sm2 156.61(3) 27_455 7_455 ?
Ca2 Mn1 Sm2 74.27(6) 8 7_455 ?
Sm2 Mn1 Sm2 74.27(6) 8 7_455 ?
Sm2 Mn1 Sm2 129.46(4) 21_556 7_455 ?
Ca2 Mn1 Sm2 129.46(4) 21_556 7_455 ?
Sm2 Mn1 Sm2 129.46(4) 30 7_455 ?
Ca2 Mn1 Sm2 129.46(4) 30 7_455 ?
Ca2 Mn1 Sm2 0.00(4) 7_455 7_455 ?
Sm4 Bi1 Ca4 0.0 26_565 26_565 ?
Sm4 Bi1 Sm4 81.15(8) 26_565 29 ?
Ca4 Bi1 Sm4 81.15(8) 26_565 29 ?
Sm4 Bi1 Ca4 81.1 26_565 29 ?
Ca4 Bi1 Ca4 81.15(8) 26_565 29 ?
Sm4 Bi1 Ca4 0.0 29 29 ?
Sm4 Bi1 Sm1 88.87(5) 26_565 8 ?
Ca4 Bi1 Sm1 88.87(5) 26_565 8 ?
Sm4 Bi1 Sm1 143.73(5) 29 8 ?
Ca4 Bi1 Sm1 143.73(5) 29 8 ?
Sm4 Bi1 Ca1 88.87(5) 26_565 8 ?
Ca4 Bi1 Ca1 88.87(5) 26_565 8 ?
Sm4 Bi1 Ca1 143.73(5) 29 8 ?
Ca4 Bi1 Ca1 143.73(5) 29 8 ?
Sm1 Bi1 Ca1 0.0 8 8 ?
Sm4 Bi1 Ca1 143.73(5) 26_565 3 ?
Ca4 Bi1 Ca1 143.73(5) 26_565 3 ?
Sm4 Bi1 Ca1 88.87(5) 29 3 ?
Ca4 Bi1 Ca1 88.87(5) 29 3 ?
Sm1 Bi1 Ca1 117.6 8 3 ?
Ca1 Bi1 Ca1 117.65(6) 8 3 ?
Sm4 Bi1 Sm1 143.73(5) 26_565 3 ?
Ca4 Bi1 Sm1 143.73(5) 26_565 3 ?
Sm4 Bi1 Sm1 88.87(5) 29 3 ?
Ca4 Bi1 Sm1 88.87(5) 29 3 ?
Sm1 Bi1 Sm1 117.65(6) 8 3 ?
Ca1 Bi1 Sm1 117.65(6) 8 3 ?
Ca1 Bi1 Sm1 0.00(2) 3 3 ?
Sm4 Bi1 Bi4 139.43(4) 26_565 . ?
Ca4 Bi1 Bi4 139.43(4) 26_565 . ?
Sm4 Bi1 Bi4 139.43(4) 29 . ?
Ca4 Bi1 Bi4 139.43(4) 29 . ?
Sm1 Bi1 Bi4 58.82(3) 8 . ?
Ca1 Bi1 Bi4 58.82(3) 8 . ?
Ca1 Bi1 Bi4 58.82(3) 3 . ?
Sm1 Bi1 Bi4 58.82(3) 3 . ?
Sm4 Bi1 Ca2 138.76(5) 26_565 . ?
Ca4 Bi1 Ca2 138.76(5) 26_565 . ?
Sm4 Bi1 Ca2 86.39(5) 29 . ?
Ca4 Bi1 Ca2 86.39(5) 29 . ?
Sm1 Bi1 Ca2 78.43(5) 8 . ?
Ca1 Bi1 Ca2 78.43(5) 8 . ?
Ca1 Bi1 Ca2 74.39(5) 3 . ?
Sm1 Bi1 Ca2 74.39(5) 3 . ?
Bi4 Bi1 Ca2 63.03(3) . . ?
Sm4 Bi1 Sm2 86.39(5) 26_565 7_455 ?
Ca4 Bi1 Sm2 86.39(5) 26_565 7_455 ?
Sm4 Bi1 Sm2 138.76(5) 29 7_455 ?
Ca4 Bi1 Sm2 138.76(5) 29 7_455 ?
Sm1 Bi1 Sm2 74.39(5) 8 7_455 ?
Ca1 Bi1 Sm2 74.39(5) 8 7_455 ?
Ca1 Bi1 Sm2 78.43(5) 3 7_455 ?
Sm1 Bi1 Sm2 78.43(5) 3 7_455 ?
Bi4 Bi1 Sm2 63.03(3) . 7_455 ?
Ca2 Bi1 Sm2 126.1 . 7_455 ?
Mn1 Bi2 Sm2 73.81(4) 25 6 ?
Mn1 Bi2 Ca2 73.81(4) 25 6 ?
Sm2 Bi2 Ca2 0.0 6 6 ?
Mn1 Bi2 Ca4 85.53(4) 25 . ?
Sm2 Bi2 Ca4 141.32(5) 6 . ?
Ca2 Bi2 Ca4 141.32(5) 6 . ?
Mn1 Bi2 Ca1 137.80(4) 25 8 ?
Sm2 Bi2 Ca1 144.87(5) 6 8 ?
Ca2 Bi2 Ca1 144.87(5) 6 8 ?
Ca4 Bi2 Ca1 69.06(5) . 8 ?
Mn1 Bi2 Sm1 137.80(4) 25 8 ?
Sm2 Bi2 Sm1 144.87(5) 6 8 ?
Ca2 Bi2 Sm1 144.87(5) 6 8 ?
Ca4 Bi2 Sm1 69.06(5) . 8 ?
Ca1 Bi2 Sm1 0.00(6) 8 8 ?
Mn1 Bi2 Sm1 130.05(3) 25 4_554 ?
Sm2 Bi2 Sm1 81.29(5) 6 4_554 ?
Ca2 Bi2 Sm1 81.29(5) 6 4_554 ?
Ca4 Bi2 Sm1 88.06(5) . 4_554 ?
Ca1 Bi2 Sm1 83.64(5) 8 4_554 ?
Sm1 Bi2 Sm1 83.64(5) 8 4_554 ?
Mn1 Bi2 Ca1 130.05(3) 25 4_554 ?
Sm2 Bi2 Ca1 81.29(5) 6 4_554 ?
Ca2 Bi2 Ca1 81.29(5) 6 4_554 ?
Ca4 Bi2 Ca1 88.06(5) . 4_554 ?
Ca1 Bi2 Ca1 83.64(5) 8 4_554 ?
Sm1 Bi2 Ca1 83.6 8 4_554 ?
Sm1 Bi2 Ca1 0.0 4_554 4_554 ?
Mn1 Bi2 Sm3 135.47(3) 25 26_565 ?
Sm2 Bi2 Sm3 72.86(4) 6 26_565 ?
Ca2 Bi2 Sm3 72.86(4) 6 26_565 ?
Ca4 Bi2 Sm3 138.11(5) . 26_565 ?
Ca1 Bi2 Sm3 72.34(4) 8 26_565 ?
Sm1 Bi2 Sm3 72.34(4) 8 26_565 ?
Sm1 Bi2 Sm3 71.96(4) 4_554 26_565 ?
Ca1 Bi2 Sm3 71.96(4) 4_554 26_565 ?
Mn1 Bi2 Ca3 135.47(3) 25 26_565 ?
Sm2 Bi2 Ca3 72.86(4) 6 26_565 ?
Ca2 Bi2 Ca3 72.86(4) 6 26_565 ?
Ca4 Bi2 Ca3 138.11(5) . 26_565 ?
Ca1 Bi2 Ca3 72.34(4) 8 26_565 ?
Sm1 Bi2 Ca3 72.34(4) 8 26_565 ?
Sm1 Bi2 Ca3 71.96(4) 4_554 26_565 ?
Ca1 Bi2 Ca3 71.96(4) 4_554 26_565 ?
Sm3 Bi2 Ca3 0.0 26_565 26_565 ?
Mn1 Bi2 Sm4 81.10(4) 25 26_565 ?
Sm2 Bi2 Sm4 84.92(5) 6 26_565 ?
Ca2 Bi2 Sm4 84.92(5) 6 26_565 ?
Ca4 Bi2 Sm4 124.3 . 26_565 ?
Ca1 Bi2 Sm4 86.16(5) 8 26_565 ?
Sm1 Bi2 Sm4 86.16(5) 8 26_565 ?
Sm1 Bi2 Sm4 139.27(5) 4_554 26_565 ?
Ca1 Bi2 Sm4 139.27(5) 4_554 26_565 ?
Sm3 Bi2 Sm4 67.37(4) 26_565 26_565 ?
Ca3 Bi2 Sm4 67.37(4) 26_565 26_565 ?
Sm3 Bi3 Ca3 0.0 4_554 4_554 ?
Sm3 Bi3 Sm2 140.18(4) 4_554 3 ?
Ca3 Bi3 Sm2 140.18(4) 4_554 3 ?
Sm3 Bi3 Ca2 140.18(4) 4_554 3 ?
Ca3 Bi3 Ca2 140.18(4) 4_554 3 ?
Sm2 Bi3 Ca2 0.0 3 3 ?
Sm3 Bi3 Sm1 124.87(5) 4_554 8 ?
Ca3 Bi3 Sm1 124.87(5) 4_554 8 ?
Sm2 Bi3 Sm1 77.51(5) 3 8 ?
Ca2 Bi3 Sm1 77.51(5) 3 8 ?
Sm3 Bi3 Ca1 124.87(5) 4_554 8 ?
Ca3 Bi3 Ca1 124.87(5) 4_554 8 ?
Sm2 Bi3 Ca1 77.51(5) 3 8 ?
Ca2 Bi3 Ca1 77.51(5) 3 8 ?
Sm1 Bi3 Ca1 0.0 8 8 ?
Sm3 Bi3 Sm4 75.53(4) 4_554 6 ?
Ca3 Bi3 Sm4 75.53(4) 4_554 6 ?
Sm2 Bi3 Sm4 73.27(6) 3 6 ?
Ca2 Bi3 Sm4 73.27(6) 3 6 ?
Sm1 Bi3 Sm4 87.03(5) 8 6 ?
Ca1 Bi3 Sm4 87.03(5) 8 6 ?
Sm3 Bi3 Ca4 75.53(4) 4_554 6 ?
Ca3 Bi3 Ca4 75.53(4) 4_554 6 ?
Sm2 Bi3 Ca4 73.27(6) 3 6 ?
Ca2 Bi3 Ca4 73.27(6) 3 6 ?
Sm1 Bi3 Ca4 87.03(5) 8 6 ?
Ca1 Bi3 Ca4 87.03(5) 8 6 ?
Sm4 Bi3 Ca4 0.0 6 6 ?
Sm3 Bi3 Ca1 138.00(4) 4_554 . ?
Ca3 Bi3 Ca1 138.00(4) 4_554 . ?
Sm2 Bi3 Ca1 76.44(5) 3 . ?
Ca2 Bi3 Ca1 76.44(5) 3 . ?
Sm1 Bi3 Ca1 72.6 8 . ?
Ca1 Bi3 Ca1 72.56(5) 8 . ?
Sm4 Bi3 Ca1 146.47(5) 6 . ?
Ca4 Bi3 Ca1 146.47(5) 6 . ?
Sm3 Bi3 Sm4 70.57(4) 4_554 8 ?
Ca3 Bi3 Sm4 70.57(4) 4_554 8 ?
Sm2 Bi3 Sm4 137.28(5) 3 8 ?
Ca2 Bi3 Sm4 137.28(5) 3 8 ?
Sm1 Bi3 Sm4 110.87(5) 8 8 ?
Ca1 Bi3 Sm4 110.87(5) 8 8 ?
Sm4 Bi3 Sm4 146.04(6) 6 8 ?
Ca4 Bi3 Sm4 146.04(6) 6 8 ?
Ca1 Bi3 Sm4 67.44(5) . 8 ?
Sm3 Bi3 Ca4 70.57(4) 4_554 8 ?
Ca3 Bi3 Ca4 70.57(4) 4_554 8 ?
Sm2 Bi3 Ca4 137.28(5) 3 8 ?
Ca2 Bi3 Ca4 137.28(5) 3 8 ?
Sm1 Bi3 Ca4 110.87(5) 8 8 ?
Ca1 Bi3 Ca4 110.87(5) 8 8 ?
Sm4 Bi3 Ca4 146.0 6 8 ?
Ca4 Bi3 Ca4 146.04(6) 6 8 ?
Ca1 Bi3 Ca4 67.44(5) . 8 ?
Sm4 Bi3 Ca4 0.0 8 8 ?
Sm1 Bi4 Ca1 0.0 7_455 7_455 ?
Sm1 Bi4 Sm1 73.06(6) 7_455 3 ?
Ca1 Bi4 Sm1 73.06(6) 7_455 3 ?
Sm1 Bi4 Ca1 73.1 7_455 3 ?
Ca1 Bi4 Ca1 73.06(6) 7_455 3 ?
Sm1 Bi4 Ca1 0.0 3 3 ?
Sm1 Bi4 Sm1 142.42(7) 7_455 8 ?
Ca1 Bi4 Sm1 142.42(7) 7_455 8 ?
Sm1 Bi4 Sm1 119.92(6) 3 8 ?
Ca1 Bi4 Sm1 119.92(6) 3 8 ?
Sm1 Bi4 Ca1 142.4 7_455 8 ?
Ca1 Bi4 Ca1 142.42(7) 7_455 8 ?
Sm1 Bi4 Ca1 119.9 3 8 ?
Ca1 Bi4 Ca1 119.92(6) 3 8 ?
Sm1 Bi4 Ca1 0.0 8 8 ?
Sm1 Bi4 Ca1 119.9 7_455 . ?
Ca1 Bi4 Ca1 119.92(6) 7_455 . ?
Sm1 Bi4 Ca1 142.4 3 . ?
Ca1 Bi4 Ca1 142.41(7) 3 . ?
Sm1 Bi4 Ca1 73.1 8 . ?
Ca1 Bi4 Ca1 73.06(6) 8 . ?
Sm1 Bi4 Bi1 120.04(3) 7_455 . ?
Ca1 Bi4 Bi1 120.04(3) 7_455 . ?
Sm1 Bi4 Bi1 59.96(3) 3 . ?
Ca1 Bi4 Bi1 59.96(3) 3 . ?
Sm1 Bi4 Bi1 59.96(3) 8 . ?
Ca1 Bi4 Bi1 59.96(3) 8 . ?
Ca1 Bi4 Bi1 120.04(3) . . ?
Sm1 Bi4 Bi1 59.96(3) 7_455 3 ?
Ca1 Bi4 Bi1 59.96(3) 7_455 3 ?
Sm1 Bi4 Bi1 120.04(3) 3 3 ?
Ca1 Bi4 Bi1 120.04(3) 3 3 ?
Sm1 Bi4 Bi1 120.04(3) 8 3 ?
Ca1 Bi4 Bi1 120.04(3) 8 3 ?
Ca1 Bi4 Bi1 59.96(3) . 3 ?
Bi1 Bi4 Bi1 180.0 . 3 ?
Sm1 Bi4 Ca2 73.89(5) 7_455 . ?
Ca1 Bi4 Ca2 73.89(5) 7_455 . ?
Sm1 Bi4 Ca2 73.05(5) 3 . ?
Ca1 Bi4 Ca2 73.05(5) 3 . ?
Sm1 Bi4 Ca2 77.00(5) 8 . ?
Ca1 Bi4 Ca2 77.00(5) 8 . ?
Ca1 Bi4 Ca2 142.57(5) . . ?
Bi1 Bi4 Ca2 58.94(3) . . ?
Bi1 Bi4 Ca2 121.06(3) 3 . ?

_refine_diff_density_max         2.680
_refine_diff_density_min         -3.132
_refine_diff_density_rms         0.611

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx_CCDC5
_database_code_depnum_ccdc_archive 'CCDC 1577797'
_audit_update_record             
;
2017-10-02 deposited with the CCDC.
2017-11-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Bi11 Ca13.36 Mn Nd0.64'
_chemical_formula_weight         2981.24

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -0.1943 3.0179 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           142
_space_group_name_H-M_alt        'I 41/a c d'
_space_group_name_Hall           '-I 4bd 2c'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+1/4, x+3/4, z+1/4'
'y+1/4, -x+1/4, z+3/4'
'-x+1/2, y, -z'
'x, -y, -z+1/2'
'y+1/4, x+3/4, -z+3/4'
'-y+1/4, -x+1/4, -z+1/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+3/4, x+5/4, z+3/4'
'y+3/4, -x+3/4, z+5/4'
'-x+1, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1'
'y+3/4, x+5/4, -z+5/4'
'-y+3/4, -x+3/4, -z+3/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-1/4, -x-3/4, -z-1/4'
'-y-1/4, x-1/4, -z-3/4'
'x-1/2, -y, z'
'-x, y, z-1/2'
'-y-1/4, -x-3/4, z-3/4'
'y-1/4, x-1/4, z-1/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y+1/4, -x-1/4, -z+1/4'
'-y+1/4, x+1/4, -z-1/4'
'x, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z'
'-y+1/4, -x-1/4, z-1/4'
'y+1/4, x+1/4, z+1/4'

_cell_length_a                   17.0378(11)
_cell_length_b                   17.0378(11)
_cell_length_c                   22.5400(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6543.1(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    2193
_cell_measurement_theta_min      3.38
_cell_measurement_theta_max      30.16

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    6.053
_exptl_crystal_F_000             9948
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    62.375
_shelx_estimated_absorpt_T_min   0.038
_shelx_estimated_absorpt_T_max   0.071
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1190
_exptl_absorpt_correction_T_max  0.4330
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20758
_diffrn_reflns_av_unetI/netI     0.0726
_diffrn_reflns_av_R_equivalents  0.1029
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.391
_diffrn_reflns_theta_max         30.561
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2522
_reflns_number_gt                2063
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0342P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.000011(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2522
_refine_ls_number_parameters     66
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0531
_refine_ls_R_factor_gt           0.0407
_refine_ls_wR_factor_ref         0.0963
_refine_ls_wR_factor_gt          0.0903
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ca1 Ca 0.04120(9) 0.07361(9) 0.17157(8) 0.0083(5) Uani 0.947(4) 1 d . . P . .
Nd1 Nd 0.04120(9) 0.07361(9) 0.17157(8) 0.0083(5) Uani 0.053(4) 1 d . . P . .
Ca2 Ca 0.02342(10) 0.37658(10) 0.00356(9) 0.0123(6) Uani 0.935(4) 1 d . . P . .
Nd2 Nd 0.02342(10) 0.37658(10) 0.00356(9) 0.0123(6) Uani 0.065(4) 1 d . . P . .
Ca3 Ca 0.35290(15) 0.0000 0.2500 0.0098(9) Uani 0.970(5) 2 d S T P . .
Nd3 Nd 0.35290(15) 0.0000 0.2500 0.0098(9) Uani 0.030(5) 2 d S T P . .
Ca4 Ca 0.34128(12) 0.07234(11) 0.09254(9) 0.0135(7) Uani 0.973(4) 1 d . . P . .
Nd4 Nd 0.34128(12) 0.07234(11) 0.09254(9) 0.0135(7) Uani 0.027(4) 1 d . . P . .
Mn1 Mn 0.0000 0.2500 0.3750 0.0098(6) Uani 1 4 d S T P . .
Bi1 Bi 0.13848(2) 0.38848(2) 0.1250 0.00771(13) Uani 1 2 d S T P . .
Bi2 Bi 0.35876(2) 0.25588(2) 0.05959(2) 0.00874(11) Uani 1 1 d . . . . .
Bi3 Bi 0.12964(2) 0.02733(2) 0.04689(2) 0.00901(11) Uani 1 1 d . . . . .
Bi4 Bi 0.0000 0.2500 0.1250 0.00822(16) Uani 1 4 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Ca1 Bi2 3.2371(16) 8 ?
Ca1 Bi4 3.2597(16) . ?
Ca1 Bi2 3.2680(19) 3_545 ?
Ca1 Bi3 3.2709(16) 8 ?
Ca1 Bi3 3.2847(18) . ?
Ca1 Bi1 3.3000(17) 10_454 ?
Ca1 Nd4 3.661(3) 8 ?
Ca1 Ca4 3.661(3) 8 ?
Ca1 Nd3 3.872(3) 18_556 ?
Ca1 Ca3 3.872(3) 18_556 ?
Ca1 Ca1 3.875(3) 8 ?
Ca1 Nd1 3.875(3) 8 ?
Ca2 Bi2 3.2069(19) 5 ?
Ca2 Bi3 3.2302(18) 10_454 ?
Ca2 Bi3 3.3416(18) 26 ?
Ca2 Bi1 3.3730(19) . ?
Ca2 Bi4 3.5075(19) . ?
Ca2 Mn1 3.6341(19) 29_554 ?
Ca2 Bi2 3.8716(18) 14_454 ?
Ca2 Nd3 3.8771(18) 27_565 ?
Ca2 Ca3 3.8771(18) 27_565 ?
Ca2 Nd4 3.883(3) 14_454 ?
Ca2 Ca4 3.883(3) 14_454 ?
Ca2 Ca1 4.034(3) 10_454 ?
Ca3 Bi3 3.2009(18) 3_545 ?
Ca3 Bi3 3.2009(18) 8 ?
Ca3 Bi2 3.3206(19) 20_656 ?
Ca3 Bi2 3.3206(19) 23_666 ?
Ca3 Bi1 3.4016(3) 25 ?
Ca3 Bi1 3.4016(3) 20_656 ?
Ca3 Nd4 3.762(2) 6 ?
Ca3 Ca4 3.762(2) 6 ?
Ca3 Ca4 3.762(2) . ?
Ca3 Ca1 3.872(3) 18_656 ?
Ca3 Nd1 3.872(3) 18_656 ?
Ca4 Bi2 3.2279(19) . ?
Ca4 Bi1 3.2355(19) 20_656 ?
Ca4 Bi3 3.273(2) 5 ?
Ca4 Bi3 3.311(2) 8 ?
Ca4 Bi2 3.469(2) 20_656 ?
Ca4 Ca1 3.661(3) 8 ?
Ca4 Nd1 3.661(3) 8 ?
Ca4 Bi3 3.827(2) . ?
Ca4 Nd2 3.883(3) 14_554 ?
Ca4 Ca2 3.883(3) 14_554 ?
Mn1 Bi2 2.8240(4) 3_545 ?
Mn1 Bi2 2.8240(4) 25 ?
Mn1 Bi2 2.8240(4) 12_454 ?
Mn1 Bi2 2.8240(4) 18_556 ?
Mn1 Ca2 3.6341(19) 8 ?
Mn1 Nd2 3.6341(19) 8 ?
Mn1 Ca2 3.6341(19) 22_556 ?
Mn1 Nd2 3.6341(19) 22_556 ?
Mn1 Ca2 3.6341(19) 29 ?
Mn1 Nd2 3.6341(19) 29 ?
Mn1 Ca2 3.6341(19) 15_444 ?
Mn1 Nd2 3.6341(19) 15_444 ?
Bi1 Nd4 3.2354(19) 27_565 ?
Bi1 Ca4 3.2354(19) 27_565 ?
Bi1 Nd4 3.2354(19) 30 ?
Bi1 Ca4 3.2354(19) 30 ?
Bi1 Nd1 3.3000(17) 8 ?
Bi1 Ca1 3.3000(17) 8 ?
Bi1 Ca1 3.3000(17) 10_454 ?
Bi1 Nd1 3.3000(17) 10_454 ?
Bi1 Bi4 3.3366(5) . ?
Bi1 Nd2 3.3730(19) 15_444 ?
Bi2 Mn1 2.8240(4) 25 ?
Bi2 Nd2 3.2068(19) 5 ?
Bi2 Ca2 3.2068(19) 5 ?
Bi2 Ca1 3.2371(16) 8 ?
Bi2 Nd1 3.2371(16) 8 ?
Bi2 Ca1 3.2681(19) 4_554 ?
Bi2 Nd1 3.2681(19) 4_554 ?
Bi2 Nd3 3.3206(19) 27_565 ?
Bi2 Ca3 3.3206(19) 27_565 ?
Bi2 Nd4 3.469(2) 27_565 ?
Bi3 Nd3 3.2009(18) 4_554 ?
Bi3 Ca3 3.2009(18) 4_554 ?
Bi3 Nd2 3.2304(18) 10_454 ?
Bi3 Ca2 3.2304(18) 10_454 ?
Bi3 Nd1 3.2710(16) 8 ?
Bi3 Ca1 3.2710(16) 8 ?
Bi3 Nd4 3.273(2) 5 ?
Bi3 Ca4 3.273(2) 5 ?
Bi3 Nd4 3.311(2) 8 ?
Bi3 Ca4 3.311(2) 8 ?
Bi4 Nd1 3.2597(16) 15_444 ?
Bi4 Nd1 3.2597(16) 10_454 ?
Bi4 Ca1 3.2597(16) 15_444 ?
Bi4 Ca1 3.2597(16) 10_454 ?
Bi4 Nd1 3.2597(16) 8 ?
Bi4 Ca1 3.2597(16) 8 ?
Bi4 Bi1 3.3365(5) 10_454 ?

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
Bi2 Ca1 Bi4 150.91(6) 8 . ?
Bi2 Ca1 Bi2 89.43(4) 8 3_545 ?
Bi4 Ca1 Bi2 94.86(4) . 3_545 ?
Bi2 Ca1 Bi3 116.07(5) 8 8 ?
Bi4 Ca1 Bi3 92.81(4) . 8 ?
Bi2 Ca1 Bi3 88.88(4) 3_545 8 ?
Bi2 Ca1 Bi3 89.74(4) 8 . ?
Bi4 Ca1 Bi3 92.56(5) . . ?
Bi2 Ca1 Bi3 166.16(6) 3_545 . ?
Bi3 Ca1 Bi3 79.09(4) 8 . ?
Bi2 Ca1 Bi1 89.99(4) 8 10_454 ?
Bi4 Ca1 Bi1 61.14(3) . 10_454 ?
Bi2 Ca1 Bi1 92.25(4) 3_545 10_454 ?
Bi3 Ca1 Bi1 153.94(5) 8 10_454 ?
Bi3 Ca1 Bi1 101.56(5) . 10_454 ?
Bi2 Ca1 Nd4 55.40(4) 8 8 ?
Bi4 Ca1 Nd4 144.72(6) . 8 ?
Bi2 Ca1 Nd4 112.28(6) 3_545 8 ?
Bi3 Ca1 Nd4 66.76(4) 8 8 ?
Bi3 Ca1 Nd4 56.64(4) . 8 ?
Bi1 Ca1 Nd4 135.38(6) 10_454 8 ?
Bi2 Ca1 Ca4 55.40(4) 8 8 ?
Bi4 Ca1 Ca4 144.72(6) . 8 ?
Bi2 Ca1 Ca4 112.28(6) 3_545 8 ?
Bi3 Ca1 Ca4 66.76(4) 8 8 ?
Bi3 Ca1 Ca4 56.64(4) . 8 ?
Bi1 Ca1 Ca4 135.38(6) 10_454 8 ?
Nd4 Ca1 Ca4 0.0 8 8 ?
Bi2 Ca1 Nd3 54.82(3) 8 18_556 ?
Bi4 Ca1 Nd3 105.50(5) . 18_556 ?
Bi2 Ca1 Nd3 54.64(3) 3_545 18_556 ?
Bi3 Ca1 Nd3 139.71(6) 8 18_556 ?
Bi3 Ca1 Nd3 133.87(5) . 18_556 ?
Bi1 Ca1 Nd3 55.94(3) 10_454 18_556 ?
Nd4 Ca1 Nd3 108.50(5) 8 18_556 ?
Ca4 Ca1 Nd3 108.50(5) 8 18_556 ?
Bi2 Ca1 Ca3 54.82(3) 8 18_556 ?
Bi4 Ca1 Ca3 105.50(5) . 18_556 ?
Bi2 Ca1 Ca3 54.64(3) 3_545 18_556 ?
Bi3 Ca1 Ca3 139.71(6) 8 18_556 ?
Bi3 Ca1 Ca3 133.87(5) . 18_556 ?
Bi1 Ca1 Ca3 55.94(3) 10_454 18_556 ?
Nd4 Ca1 Ca3 108.50(5) 8 18_556 ?
Ca4 Ca1 Ca3 108.50(5) 8 18_556 ?
Nd3 Ca1 Ca3 0.0 18_556 18_556 ?
Bi2 Ca1 Ca1 142.08(5) 8 8 ?
Bi4 Ca1 Ca1 53.53(3) . 8 ?
Bi2 Ca1 Ca1 123.55(7) 3_545 8 ?
Bi3 Ca1 Ca1 53.93(3) 8 8 ?
Bi3 Ca1 Ca1 53.60(4) . 8 ?
Bi1 Ca1 Ca1 105.23(5) 10_454 8 ?
Nd4 Ca1 Ca1 91.81(4) 8 8 ?
Ca4 Ca1 Ca1 91.81(4) 8 8 ?
Nd3 Ca1 Ca1 158.81(3) 18_556 8 ?
Ca3 Ca1 Ca1 158.81(3) 18_556 8 ?
Bi2 Ca1 Nd1 142.08(5) 8 8 ?
Bi4 Ca1 Nd1 53.53(3) . 8 ?
Bi2 Ca1 Nd1 123.55(7) 3_545 8 ?
Bi3 Ca1 Nd1 53.93(3) 8 8 ?
Bi3 Ca1 Nd1 53.60(4) . 8 ?
Bi1 Ca1 Nd1 105.23(5) 10_454 8 ?
Nd4 Ca1 Nd1 91.81(4) 8 8 ?
Ca4 Ca1 Nd1 91.81(4) 8 8 ?
Nd3 Ca1 Nd1 158.81(3) 18_556 8 ?
Ca3 Ca1 Nd1 158.81(3) 18_556 8 ?
Ca1 Ca1 Nd1 0.00(6) 8 8 ?
Bi2 Ca2 Bi3 164.69(6) 5 10_454 ?
Bi2 Ca2 Bi3 90.16(5) 5 26 ?
Bi3 Ca2 Bi3 98.66(5) 10_454 26 ?
Bi2 Ca2 Bi1 92.00(5) 5 . ?
Bi3 Ca2 Bi1 101.15(5) 10_454 . ?
Bi3 Ca2 Bi1 85.13(4) 26 . ?
Bi2 Ca2 Bi4 91.34(4) 5 . ?
Bi3 Ca2 Bi4 89.07(5) 10_454 . ?
Bi3 Ca2 Bi4 143.11(6) 26 . ?
Bi1 Ca2 Bi4 57.98(3) . . ?
Bi2 Ca2 Mn1 48.27(3) 5 29_554 ?
Bi3 Ca2 Mn1 116.95(5) 10_454 29_554 ?
Bi3 Ca2 Mn1 104.14(5) 26 29_554 ?
Bi1 Ca2 Mn1 138.30(5) . 29_554 ?
Bi4 Ca2 Mn1 104.18(4) . 29_554 ?
Bi2 Ca2 Bi2 85.22(4) 5 14_454 ?
Bi3 Ca2 Bi2 79.72(4) 10_454 14_454 ?
Bi3 Ca2 Bi2 135.68(6) 26 14_454 ?
Bi1 Ca2 Bi2 138.98(5) . 14_454 ?
Bi4 Ca2 Bi2 81.14(4) . 14_454 ?
Mn1 Ca2 Bi2 44.06(2) 29_554 14_454 ?
Bi2 Ca2 Nd3 54.93(4) 5 27_565 ?
Bi3 Ca2 Nd3 139.85(6) 10_454 27_565 ?
Bi3 Ca2 Nd3 52.00(4) 26 27_565 ?
Bi1 Ca2 Nd3 55.44(3) . 27_565 ?
Bi4 Ca2 Nd3 100.65(5) . 27_565 ?
Mn1 Ca2 Nd3 98.42(5) 29_554 27_565 ?
Bi2 Ca2 Nd3 140.04(6) 14_454 27_565 ?
Bi2 Ca2 Ca3 54.93(4) 5 27_565 ?
Bi3 Ca2 Ca3 139.85(6) 10_454 27_565 ?
Bi3 Ca2 Ca3 52.00(4) 26 27_565 ?
Bi1 Ca2 Ca3 55.44(3) . 27_565 ?
Bi4 Ca2 Ca3 100.65(5) . 27_565 ?
Mn1 Ca2 Ca3 98.42(5) 29_554 27_565 ?
Bi2 Ca2 Ca3 140.04(6) 14_454 27_565 ?
Nd3 Ca2 Ca3 0.0 27_565 27_565 ?
Bi2 Ca2 Nd4 113.35(6) 5 14_454 ?
Bi3 Ca2 Nd4 53.84(4) 10_454 14_454 ?
Bi3 Ca2 Nd4 94.05(5) 26 14_454 ?
Bi1 Ca2 Nd4 154.64(6) . 14_454 ?
Bi4 Ca2 Nd4 118.83(6) . 14_454 ?
Mn1 Ca2 Nd4 66.45(4) 29_554 14_454 ?
Bi2 Ca2 Nd4 49.19(4) 14_454 14_454 ?
Nd3 Ca2 Nd4 139.81(6) 27_565 14_454 ?
Ca3 Ca2 Nd4 139.81(6) 27_565 14_454 ?
Bi2 Ca2 Ca4 113.35(6) 5 14_454 ?
Bi3 Ca2 Ca4 53.84(4) 10_454 14_454 ?
Bi3 Ca2 Ca4 94.05(5) 26 14_454 ?
Bi1 Ca2 Ca4 154.64(6) . 14_454 ?
Bi4 Ca2 Ca4 118.83(6) . 14_454 ?
Mn1 Ca2 Ca4 66.45(4) 29_554 14_454 ?
Bi2 Ca2 Ca4 49.19(4) 14_454 14_454 ?
Nd3 Ca2 Ca4 139.81(6) 27_565 14_454 ?
Ca3 Ca2 Ca4 139.81(6) 27_565 14_454 ?
Nd4 Ca2 Ca4 0.0 14_454 14_454 ?
Bi2 Ca2 Ca1 136.25(6) 5 10_454 ?
Bi3 Ca2 Ca1 52.35(4) 10_454 10_454 ?
Bi3 Ca2 Ca1 107.79(5) 26 10_454 ?
Bi1 Ca2 Ca1 51.99(4) . 10_454 ?
Bi4 Ca2 Ca1 50.63(3) . 10_454 ?
Mn1 Ca2 Ca1 147.50(5) 29_554 10_454 ?
Bi2 Ca2 Ca1 105.66(5) 14_454 10_454 ?
Nd3 Ca2 Ca1 105.79(5) 27_565 10_454 ?
Ca3 Ca2 Ca1 105.79(5) 27_565 10_454 ?
Nd4 Ca2 Ca1 104.97(6) 14_454 10_454 ?
Ca4 Ca2 Ca1 104.97(6) 14_454 10_454 ?
Bi3 Ca3 Bi3 92.23(7) 3_545 8 ?
Bi3 Ca3 Bi2 173.38(3) 3_545 20_656 ?
Bi3 Ca3 Bi2 90.644(10) 8 20_656 ?
Bi3 Ca3 Bi2 90.644(10) 3_545 23_666 ?
Bi3 Ca3 Bi2 173.38(3) 8 23_666 ?
Bi2 Ca3 Bi2 87.13(6) 20_656 23_666 ?
Bi3 Ca3 Bi1 96.57(3) 3_545 25 ?
Bi3 Ca3 Bi1 86.88(3) 8 25 ?
Bi2 Ca3 Bi1 89.54(3) 20_656 25 ?
Bi2 Ca3 Bi1 86.87(3) 23_666 25 ?
Bi3 Ca3 Bi1 86.88(3) 3_545 20_656 ?
Bi3 Ca3 Bi1 96.57(3) 8 20_656 ?
Bi2 Ca3 Bi1 86.87(3) 20_656 20_656 ?
Bi2 Ca3 Bi1 89.54(3) 23_666 20_656 ?
Bi1 Ca3 Bi1 175.05(9) 25 20_656 ?
Bi3 Ca3 Nd4 56.09(3) 3_545 6 ?
Bi3 Ca3 Nd4 119.01(6) 8 6 ?
Bi2 Ca3 Nd4 127.05(6) 20_656 6 ?
Bi2 Ca3 Nd4 58.25(3) 23_666 6 ?
Bi1 Ca3 Nd4 53.41(3) 25 6 ?
Bi1 Ca3 Nd4 126.92(3) 20_656 6 ?
Bi3 Ca3 Ca4 56.09(3) 3_545 6 ?
Bi3 Ca3 Ca4 119.01(6) 8 6 ?
Bi2 Ca3 Ca4 127.05(6) 20_656 6 ?
Bi2 Ca3 Ca4 58.25(3) 23_666 6 ?
Bi1 Ca3 Ca4 53.41(3) 25 6 ?
Bi1 Ca3 Ca4 126.92(3) 20_656 6 ?
Nd4 Ca3 Ca4 0.0 6 6 ?
Bi3 Ca3 Ca4 119.01(6) 3_545 . ?
Bi3 Ca3 Ca4 56.09(3) 8 . ?
Bi2 Ca3 Ca4 58.25(3) 20_656 . ?
Bi2 Ca3 Ca4 127.05(6) 23_666 . ?
Bi1 Ca3 Ca4 126.92(3) 25 . ?
Bi1 Ca3 Ca4 53.41(3) 20_656 . ?
Nd4 Ca3 Ca4 174.0 6 . ?
Ca4 Ca3 Ca4 173.97(10) 6 . ?
Bi3 Ca3 Ca1 129.13(3) 3_545 18_656 ?
Bi3 Ca3 Ca1 121.17(3) 8 18_656 ?
Bi2 Ca3 Ca1 53.38(4) 20_656 18_656 ?
Bi2 Ca3 Ca1 52.82(4) 23_666 18_656 ?
Bi1 Ca3 Ca1 53.49(3) 25 18_656 ?
Bi1 Ca3 Ca1 121.56(7) 20_656 18_656 ?
Nd4 Ca3 Ca1 73.68(5) 6 18_656 ?
Ca4 Ca3 Ca1 73.68(5) 6 18_656 ?
Ca4 Ca3 Ca1 111.61(6) . 18_656 ?
Bi3 Ca3 Nd1 129.13(3) 3_545 18_656 ?
Bi3 Ca3 Nd1 121.17(3) 8 18_656 ?
Bi2 Ca3 Nd1 53.38(4) 20_656 18_656 ?
Bi2 Ca3 Nd1 52.82(4) 23_666 18_656 ?
Bi1 Ca3 Nd1 53.49(3) 25 18_656 ?
Bi1 Ca3 Nd1 121.56(7) 20_656 18_656 ?
Nd4 Ca3 Nd1 73.68(5) 6 18_656 ?
Ca4 Ca3 Nd1 73.68(5) 6 18_656 ?
Ca4 Ca3 Nd1 111.61(6) . 18_656 ?
Ca1 Ca3 Nd1 0.00(7) 18_656 18_656 ?
Bi2 Ca4 Bi1 168.58(7) . 20_656 ?
Bi2 Ca4 Bi3 89.54(5) . 5 ?
Bi1 Ca4 Bi3 88.52(5) 20_656 5 ?
Bi2 Ca4 Bi3 89.44(5) . 8 ?
Bi1 Ca4 Bi3 97.71(5) 20_656 8 ?
Bi3 Ca4 Bi3 150.82(7) 5 8 ?
Bi2 Ca4 Bi2 84.48(5) . 20_656 ?
Bi1 Ca4 Bi2 87.10(5) 20_656 20_656 ?
Bi3 Ca4 Bi2 122.61(6) 5 20_656 ?
Bi3 Ca4 Bi2 86.29(5) 8 20_656 ?
Bi2 Ca4 Ca1 55.63(4) . 8 ?
Bi1 Ca4 Ca1 135.76(7) 20_656 8 ?
Bi3 Ca4 Ca1 100.46(6) 5 8 ?
Bi3 Ca4 Ca1 55.95(4) 8 8 ?
Bi2 Ca4 Ca1 121.18(6) 20_656 8 ?
Bi2 Ca4 Nd1 55.63(4) . 8 ?
Bi1 Ca4 Nd1 135.76(7) 20_656 8 ?
Bi3 Ca4 Nd1 100.46(6) 5 8 ?
Bi3 Ca4 Nd1 55.95(4) 8 8 ?
Bi2 Ca4 Nd1 121.18(6) 20_656 8 ?
Ca1 Ca4 Nd1 0.00(7) 8 8 ?
Bi2 Ca4 Ca3 121.98(6) . . ?
Bi1 Ca4 Ca3 57.58(3) 20_656 . ?
Bi3 Ca4 Ca3 145.20(6) 5 . ?
Bi3 Ca4 Ca3 53.35(4) 8 . ?
Bi2 Ca4 Ca3 54.49(5) 20_656 . ?
Ca1 Ca4 Ca3 109.29(7) 8 . ?
Nd1 Ca4 Ca3 109.29(7) 8 . ?
Bi2 Ca4 Bi3 102.66(5) . . ?
Bi1 Ca4 Bi3 88.12(5) 20_656 . ?
Bi3 Ca4 Bi3 80.65(5) 5 . ?
Bi3 Ca4 Bi3 71.15(4) 8 . ?
Bi2 Ca4 Bi3 156.07(6) 20_656 . ?
Ca1 Ca4 Bi3 51.75(4) 8 . ?
Nd1 Ca4 Bi3 51.75(4) 8 . ?
Ca3 Ca4 Bi3 103.74(6) . . ?
Bi2 Ca4 Nd2 65.22(4) . 14_554 ?
Bi1 Ca4 Nd2 104.95(6) 20_656 14_554 ?
Bi3 Ca4 Nd2 52.83(4) 5 14_554 ?
Bi3 Ca4 Nd2 148.45(7) 8 14_554 ?
Bi2 Ca4 Nd2 73.42(5) 20_656 14_554 ?
Ca1 Ca4 Nd2 115.00(6) 8 14_554 ?
Nd1 Ca4 Nd2 115.00(6) 8 14_554 ?
Ca3 Ca4 Nd2 123.89(7) . 14_554 ?
Bi3 Ca4 Nd2 130.38(6) . 14_554 ?
Bi2 Ca4 Ca2 65.22(4) . 14_554 ?
Bi1 Ca4 Ca2 104.95(6) 20_656 14_554 ?
Bi3 Ca4 Ca2 52.83(4) 5 14_554 ?
Bi3 Ca4 Ca2 148.45(7) 8 14_554 ?
Bi2 Ca4 Ca2 73.42(5) 20_656 14_554 ?
Ca1 Ca4 Ca2 115.00(6) 8 14_554 ?
Nd1 Ca4 Ca2 115.00(6) 8 14_554 ?
Ca3 Ca4 Ca2 123.89(7) . 14_554 ?
Bi3 Ca4 Ca2 130.38(6) . 14_554 ?
Nd2 Ca4 Ca2 0.0 14_554 14_554 ?
Bi2 Mn1 Bi2 105.819(8) 3_545 25 ?
Bi2 Mn1 Bi2 117.053(18) 3_545 12_454 ?
Bi2 Mn1 Bi2 105.819(8) 25 12_454 ?
Bi2 Mn1 Bi2 105.819(8) 3_545 18_556 ?
Bi2 Mn1 Bi2 117.053(18) 25 18_556 ?
Bi2 Mn1 Bi2 105.819(8) 12_454 18_556 ?
Bi2 Mn1 Ca2 57.93(3) 3_545 8 ?
Bi2 Mn1 Ca2 156.65(3) 25 8 ?
Bi2 Mn1 Ca2 72.44(3) 12_454 8 ?
Bi2 Mn1 Ca2 85.10(3) 18_556 8 ?
Bi2 Mn1 Nd2 57.93(3) 3_545 8 ?
Bi2 Mn1 Nd2 156.65(3) 25 8 ?
Bi2 Mn1 Nd2 72.44(3) 12_454 8 ?
Bi2 Mn1 Nd2 85.10(3) 18_556 8 ?
Ca2 Mn1 Nd2 0.00(7) 8 8 ?
Bi2 Mn1 Ca2 156.65(3) 3_545 22_556 ?
Bi2 Mn1 Ca2 72.44(3) 25 22_556 ?
Bi2 Mn1 Ca2 85.10(3) 12_454 22_556 ?
Bi2 Mn1 Ca2 57.93(3) 18_556 22_556 ?
Ca2 Mn1 Ca2 129.48(4) 8 22_556 ?
Nd2 Mn1 Ca2 129.5 8 22_556 ?
Bi2 Mn1 Nd2 156.65(3) 3_545 22_556 ?
Bi2 Mn1 Nd2 72.44(3) 25 22_556 ?
Bi2 Mn1 Nd2 85.10(3) 12_454 22_556 ?
Bi2 Mn1 Nd2 57.93(3) 18_556 22_556 ?
Ca2 Mn1 Nd2 129.48(4) 8 22_556 ?
Nd2 Mn1 Nd2 129.48(4) 8 22_556 ?
Ca2 Mn1 Nd2 0.00(7) 22_556 22_556 ?
Bi2 Mn1 Ca2 85.10(3) 3_545 29 ?
Bi2 Mn1 Ca2 57.93(3) 25 29 ?
Bi2 Mn1 Ca2 156.65(3) 12_454 29 ?
Bi2 Mn1 Ca2 72.44(3) 18_556 29 ?
Ca2 Mn1 Ca2 129.48(4) 8 29 ?
Nd2 Mn1 Ca2 129.5 8 29 ?
Ca2 Mn1 Ca2 74.24(6) 22_556 29 ?
Nd2 Mn1 Ca2 74.2 22_556 29 ?
Bi2 Mn1 Nd2 85.10(3) 3_545 29 ?
Bi2 Mn1 Nd2 57.93(3) 25 29 ?
Bi2 Mn1 Nd2 156.65(3) 12_454 29 ?
Bi2 Mn1 Nd2 72.44(3) 18_556 29 ?
Ca2 Mn1 Nd2 129.48(4) 8 29 ?
Nd2 Mn1 Nd2 129.48(4) 8 29 ?
Ca2 Mn1 Nd2 74.24(6) 22_556 29 ?
Nd2 Mn1 Nd2 74.24(6) 22_556 29 ?
Ca2 Mn1 Nd2 0.00(7) 29 29 ?
Bi2 Mn1 Ca2 72.44(3) 3_545 15_444 ?
Bi2 Mn1 Ca2 85.10(3) 25 15_444 ?
Bi2 Mn1 Ca2 57.93(3) 12_454 15_444 ?
Bi2 Mn1 Ca2 156.65(3) 18_556 15_444 ?
Ca2 Mn1 Ca2 74.24(6) 8 15_444 ?
Nd2 Mn1 Ca2 74.2 8 15_444 ?
Ca2 Mn1 Ca2 129.48(4) 22_556 15_444 ?
Nd2 Mn1 Ca2 129.5 22_556 15_444 ?
Ca2 Mn1 Ca2 129.48(4) 29 15_444 ?
Nd2 Mn1 Ca2 129.5 29 15_444 ?
Bi2 Mn1 Nd2 72.44(3) 3_545 15_444 ?
Bi2 Mn1 Nd2 85.10(3) 25 15_444 ?
Bi2 Mn1 Nd2 57.93(3) 12_454 15_444 ?
Bi2 Mn1 Nd2 156.65(3) 18_556 15_444 ?
Ca2 Mn1 Nd2 74.24(6) 8 15_444 ?
Nd2 Mn1 Nd2 74.24(6) 8 15_444 ?
Ca2 Mn1 Nd2 129.48(4) 22_556 15_444 ?
Nd2 Mn1 Nd2 129.48(4) 22_556 15_444 ?
Ca2 Mn1 Nd2 129.48(4) 29 15_444 ?
Nd2 Mn1 Nd2 129.48(4) 29 15_444 ?
Ca2 Mn1 Nd2 0.00(7) 15_444 15_444 ?
Nd4 Bi1 Ca4 0.0 27_565 27_565 ?
Nd4 Bi1 Nd4 81.06(7) 27_565 30 ?
Ca4 Bi1 Nd4 81.06(7) 27_565 30 ?
Nd4 Bi1 Ca4 81.1 27_565 30 ?
Ca4 Bi1 Ca4 81.06(7) 27_565 30 ?
Nd4 Bi1 Ca4 0.0 30 30 ?
Nd4 Bi1 Nd1 88.93(5) 27_565 8 ?
Ca4 Bi1 Nd1 88.93(5) 27_565 8 ?
Nd4 Bi1 Nd1 143.65(5) 30 8 ?
Ca4 Bi1 Nd1 143.65(5) 30 8 ?
Nd4 Bi1 Ca1 88.93(5) 27_565 8 ?
Ca4 Bi1 Ca1 88.93(5) 27_565 8 ?
Nd4 Bi1 Ca1 143.65(5) 30 8 ?
Ca4 Bi1 Ca1 143.65(5) 30 8 ?
Nd1 Bi1 Ca1 0.0 8 8 ?
Nd4 Bi1 Ca1 143.65(5) 27_565 10_454 ?
Ca4 Bi1 Ca1 143.65(5) 27_565 10_454 ?
Nd4 Bi1 Ca1 88.93(5) 30 10_454 ?
Ca4 Bi1 Ca1 88.93(5) 30 10_454 ?
Nd1 Bi1 Ca1 117.7 8 10_454 ?
Ca1 Bi1 Ca1 117.66(6) 8 10_454 ?
Nd4 Bi1 Nd1 143.65(5) 27_565 10_454 ?
Ca4 Bi1 Nd1 143.65(5) 27_565 10_454 ?
Nd4 Bi1 Nd1 88.93(5) 30 10_454 ?
Ca4 Bi1 Nd1 88.93(5) 30 10_454 ?
Nd1 Bi1 Nd1 117.66(6) 8 10_454 ?
Ca1 Bi1 Nd1 117.66(6) 8 10_454 ?
Ca1 Bi1 Nd1 0.00(2) 10_454 10_454 ?
Nd4 Bi1 Bi4 139.47(4) 27_565 . ?
Ca4 Bi1 Bi4 139.47(4) 27_565 . ?
Nd4 Bi1 Bi4 139.47(4) 30 . ?
Ca4 Bi1 Bi4 139.47(4) 30 . ?
Nd1 Bi1 Bi4 58.83(3) 8 . ?
Ca1 Bi1 Bi4 58.83(3) 8 . ?
Ca1 Bi1 Bi4 58.83(3) 10_454 . ?
Nd1 Bi1 Bi4 58.83(3) 10_454 . ?
Nd4 Bi1 Ca2 138.82(5) 27_565 . ?
Ca4 Bi1 Ca2 138.82(5) 27_565 . ?
Nd4 Bi1 Ca2 86.37(5) 30 . ?
Ca4 Bi1 Ca2 86.37(5) 30 . ?
Nd1 Bi1 Ca2 78.46(4) 8 . ?
Ca1 Bi1 Ca2 78.46(4) 8 . ?
Ca1 Bi1 Ca2 74.38(4) 10_454 . ?
Nd1 Bi1 Ca2 74.38(4) 10_454 . ?
Bi4 Bi1 Ca2 63.03(3) . . ?
Nd4 Bi1 Nd2 86.37(5) 27_565 15_444 ?
Ca4 Bi1 Nd2 86.37(5) 27_565 15_444 ?
Nd4 Bi1 Nd2 138.82(5) 30 15_444 ?
Ca4 Bi1 Nd2 138.82(5) 30 15_444 ?
Nd1 Bi1 Nd2 74.38(4) 8 15_444 ?
Ca1 Bi1 Nd2 74.38(4) 8 15_444 ?
Ca1 Bi1 Nd2 78.46(4) 10_454 15_444 ?
Nd1 Bi1 Nd2 78.46(4) 10_454 15_444 ?
Bi4 Bi1 Nd2 63.04(3) . 15_444 ?
Ca2 Bi1 Nd2 126.1 . 15_444 ?
Mn1 Bi2 Nd2 73.80(3) 25 5 ?
Mn1 Bi2 Ca2 73.80(3) 25 5 ?
Nd2 Bi2 Ca2 0.0 5 5 ?
Mn1 Bi2 Ca4 85.65(4) 25 . ?
Nd2 Bi2 Ca4 141.36(5) 5 . ?
Ca2 Bi2 Ca4 141.36(5) 5 . ?
Mn1 Bi2 Ca1 137.78(4) 25 8 ?
Nd2 Bi2 Ca1 144.89(4) 5 8 ?
Ca2 Bi2 Ca1 144.89(4) 5 8 ?
Ca4 Bi2 Ca1 68.97(5) . 8 ?
Mn1 Bi2 Nd1 137.78(4) 25 8 ?
Nd2 Bi2 Nd1 144.89(4) 5 8 ?
Ca2 Bi2 Nd1 144.89(4) 5 8 ?
Ca4 Bi2 Nd1 68.97(5) . 8 ?
Ca1 Bi2 Nd1 0.00(9) 8 8 ?
Mn1 Bi2 Ca1 130.12(3) 25 4_554 ?
Nd2 Bi2 Ca1 81.35(5) 5 4_554 ?
Ca2 Bi2 Ca1 81.35(5) 5 4_554 ?
Ca4 Bi2 Ca1 87.96(5) . 4_554 ?
Ca1 Bi2 Ca1 83.59(5) 8 4_554 ?
Nd1 Bi2 Ca1 83.6 8 4_554 ?
Mn1 Bi2 Nd1 130.12(3) 25 4_554 ?
Nd2 Bi2 Nd1 81.35(5) 5 4_554 ?
Ca2 Bi2 Nd1 81.35(5) 5 4_554 ?
Ca4 Bi2 Nd1 87.96(5) . 4_554 ?
Ca1 Bi2 Nd1 83.59(5) 8 4_554 ?
Nd1 Bi2 Nd1 83.59(5) 8 4_554 ?
Ca1 Bi2 Nd1 0.00(8) 4_554 4_554 ?
Mn1 Bi2 Nd3 135.43(3) 25 27_565 ?
Nd2 Bi2 Nd3 72.85(4) 5 27_565 ?
Ca2 Bi2 Nd3 72.85(4) 5 27_565 ?
Ca4 Bi2 Nd3 138.03(5) . 27_565 ?
Ca1 Bi2 Nd3 72.36(4) 8 27_565 ?
Nd1 Bi2 Nd3 72.36(4) 8 27_565 ?
Ca1 Bi2 Nd3 71.98(4) 4_554 27_565 ?
Nd1 Bi2 Nd3 71.98(4) 4_554 27_565 ?
Mn1 Bi2 Ca3 135.43(3) 25 27_565 ?
Nd2 Bi2 Ca3 72.85(4) 5 27_565 ?
Ca2 Bi2 Ca3 72.85(4) 5 27_565 ?
Ca4 Bi2 Ca3 138.03(5) . 27_565 ?
Ca1 Bi2 Ca3 72.36(4) 8 27_565 ?
Nd1 Bi2 Ca3 72.36(4) 8 27_565 ?
Ca1 Bi2 Ca3 71.98(4) 4_554 27_565 ?
Nd1 Bi2 Ca3 71.98(4) 4_554 27_565 ?
Nd3 Bi2 Ca3 0.0 27_565 27_565 ?
Mn1 Bi2 Nd4 81.20(3) 25 27_565 ?
Nd2 Bi2 Nd4 85.00(5) 5 27_565 ?
Ca2 Bi2 Nd4 85.00(5) 5 27_565 ?
Ca4 Bi2 Nd4 124.4 . 27_565 ?
Ca1 Bi2 Nd4 86.04(4) 8 27_565 ?
Nd1 Bi2 Nd4 86.04(4) 8 27_565 ?
Ca1 Bi2 Nd4 139.19(4) 4_554 27_565 ?
Nd1 Bi2 Nd4 139.19(4) 4_554 27_565 ?
Nd3 Bi2 Nd4 67.26(4) 27_565 27_565 ?
Ca3 Bi2 Nd4 67.26(4) 27_565 27_565 ?
Nd3 Bi3 Ca3 0.0 4_554 4_554 ?
Nd3 Bi3 Nd2 140.23(4) 4_554 10_454 ?
Ca3 Bi3 Nd2 140.23(4) 4_554 10_454 ?
Nd3 Bi3 Ca2 140.23(4) 4_554 10_454 ?
Ca3 Bi3 Ca2 140.23(4) 4_554 10_454 ?
Nd2 Bi3 Ca2 0.0 10_454 10_454 ?
Nd3 Bi3 Nd1 124.82(4) 4_554 8 ?
Ca3 Bi3 Nd1 124.82(4) 4_554 8 ?
Nd2 Bi3 Nd1 77.48(4) 10_454 8 ?
Ca2 Bi3 Nd1 77.48(4) 10_454 8 ?
Nd3 Bi3 Ca1 124.82(4) 4_554 8 ?
Ca3 Bi3 Ca1 124.82(4) 4_554 8 ?
Nd2 Bi3 Ca1 77.48(4) 10_454 8 ?
Ca2 Bi3 Ca1 77.48(4) 10_454 8 ?
Nd1 Bi3 Ca1 0.0 8 8 ?
Nd3 Bi3 Nd4 75.42(4) 4_554 5 ?
Ca3 Bi3 Nd4 75.42(4) 4_554 5 ?
Nd2 Bi3 Nd4 73.33(5) 10_454 5 ?
Ca2 Bi3 Nd4 73.33(5) 10_454 5 ?
Nd1 Bi3 Nd4 87.16(5) 8 5 ?
Ca1 Bi3 Nd4 87.16(5) 8 5 ?
Nd3 Bi3 Ca4 75.42(4) 4_554 5 ?
Ca3 Bi3 Ca4 75.42(4) 4_554 5 ?
Nd2 Bi3 Ca4 73.33(5) 10_454 5 ?
Ca2 Bi3 Ca4 73.33(5) 10_454 5 ?
Nd1 Bi3 Ca4 87.16(5) 8 5 ?
Ca1 Bi3 Ca4 87.16(5) 8 5 ?
Nd4 Bi3 Ca4 0.0 5 5 ?
Nd3 Bi3 Ca1 137.97(4) 4_554 . ?
Ca3 Bi3 Ca1 137.97(4) 4_554 . ?
Nd2 Bi3 Ca1 76.51(5) 10_454 . ?
Ca2 Bi3 Ca1 76.51(5) 10_454 . ?
Nd1 Bi3 Ca1 72.5 8 . ?
Ca1 Bi3 Ca1 72.47(5) 8 . ?
Nd4 Bi3 Ca1 146.59(5) 5 . ?
Ca4 Bi3 Ca1 146.59(5) 5 . ?
Nd3 Bi3 Nd4 70.56(4) 4_554 8 ?
Ca3 Bi3 Nd4 70.56(4) 4_554 8 ?
Nd2 Bi3 Nd4 137.42(5) 10_454 8 ?
Ca2 Bi3 Nd4 137.42(5) 10_454 8 ?
Nd1 Bi3 Nd4 110.68(5) 8 8 ?
Ca1 Bi3 Nd4 110.68(5) 8 8 ?
Nd4 Bi3 Nd4 145.93(5) 5 8 ?
Ca4 Bi3 Nd4 145.93(5) 5 8 ?
Ca1 Bi3 Nd4 67.42(5) . 8 ?
Nd3 Bi3 Ca4 70.56(4) 4_554 8 ?
Ca3 Bi3 Ca4 70.56(4) 4_554 8 ?
Nd2 Bi3 Ca4 137.42(5) 10_454 8 ?
Ca2 Bi3 Ca4 137.42(5) 10_454 8 ?
Nd1 Bi3 Ca4 110.68(5) 8 8 ?
Ca1 Bi3 Ca4 110.68(5) 8 8 ?
Nd4 Bi3 Ca4 145.9 5 8 ?
Ca4 Bi3 Ca4 145.93(5) 5 8 ?
Ca1 Bi3 Ca4 67.42(5) . 8 ?
Nd4 Bi3 Ca4 0.0 8 8 ?
Nd1 Bi4 Nd1 72.94(6) 15_444 10_454 ?
Nd1 Bi4 Ca1 0.0 15_444 15_444 ?
Nd1 Bi4 Ca1 72.9 10_454 15_444 ?
Nd1 Bi4 Ca1 72.9 15_444 10_454 ?
Nd1 Bi4 Ca1 0.0 10_454 10_454 ?
Ca1 Bi4 Ca1 72.94(6) 15_444 10_454 ?
Nd1 Bi4 Nd1 142.44(6) 15_444 8 ?
Nd1 Bi4 Nd1 120.05(5) 10_454 8 ?
Ca1 Bi4 Nd1 142.44(6) 15_444 8 ?
Ca1 Bi4 Nd1 120.05(5) 10_454 8 ?
Nd1 Bi4 Ca1 142.4 15_444 8 ?
Nd1 Bi4 Ca1 120.0 10_454 8 ?
Ca1 Bi4 Ca1 142.44(6) 15_444 8 ?
Ca1 Bi4 Ca1 120.05(5) 10_454 8 ?
Nd1 Bi4 Ca1 0.0 8 8 ?
Nd1 Bi4 Ca1 120.0 15_444 . ?
Nd1 Bi4 Ca1 142.4 10_454 . ?
Ca1 Bi4 Ca1 120.05(5) 15_444 . ?
Ca1 Bi4 Ca1 142.43(6) 10_454 . ?
Nd1 Bi4 Ca1 72.9 8 . ?
Ca1 Bi4 Ca1 72.94(6) 8 . ?
Nd1 Bi4 Bi1 60.02(3) 15_444 10_454 ?
Nd1 Bi4 Bi1 119.98(3) 10_454 10_454 ?
Ca1 Bi4 Bi1 60.02(3) 15_444 10_454 ?
Ca1 Bi4 Bi1 119.98(3) 10_454 10_454 ?
Nd1 Bi4 Bi1 119.98(3) 8 10_454 ?
Ca1 Bi4 Bi1 119.98(3) 8 10_454 ?
Ca1 Bi4 Bi1 60.02(3) . 10_454 ?
Nd1 Bi4 Bi1 119.98(3) 15_444 . ?
Nd1 Bi4 Bi1 60.02(3) 10_454 . ?
Ca1 Bi4 Bi1 119.98(3) 15_444 . ?
Ca1 Bi4 Bi1 60.02(3) 10_454 . ?
Nd1 Bi4 Bi1 60.02(3) 8 . ?
Ca1 Bi4 Bi1 60.02(3) 8 . ?
Ca1 Bi4 Bi1 119.98(3) . . ?
Bi1 Bi4 Bi1 180.0 10_454 . ?
Nd1 Bi4 Ca2 73.81(4) 15_444 . ?
Nd1 Bi4 Ca2 73.08(4) 10_454 . ?
Ca1 Bi4 Ca2 73.81(4) 15_444 . ?
Ca1 Bi4 Ca2 73.08(4) 10_454 . ?
Nd1 Bi4 Ca2 77.07(4) 8 . ?
Ca1 Bi4 Ca2 77.07(4) 8 . ?
Ca1 Bi4 Ca2 142.53(4) . . ?
Bi1 Bi4 Ca2 121.01(3) 10_454 . ?
Bi1 Bi4 Ca2 58.99(3) . . ?


_refine_diff_density_max         3.819
_refine_diff_density_min         -4.713
_refine_diff_density_rms         0.613

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx_CCDC6
_database_code_depnum_ccdc_archive 'CCDC 1577804'
_audit_update_record             
;
2017-10-02 deposited with the CCDC.
2017-11-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Bi11 Ca13.82 Er0.17 Mn'
_chemical_formula_weight         2937.10

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           142
_space_group_name_H-M_alt        'I 41/a c d'
_space_group_name_Hall           '-I 4bd 2c'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+1/4, x+3/4, z+1/4'
'y+1/4, -x+1/4, z+3/4'
'-x+1/2, y, -z'
'x, -y, -z+1/2'
'y+1/4, x+3/4, -z+3/4'
'-y+1/4, -x+1/4, -z+1/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+3/4, x+5/4, z+3/4'
'y+3/4, -x+3/4, z+5/4'
'-x+1, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1'
'y+3/4, x+5/4, -z+5/4'
'-y+3/4, -x+3/4, -z+3/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-1/4, -x-3/4, -z-1/4'
'-y-1/4, x-1/4, -z-3/4'
'x-1/2, -y, z'
'-x, y, z-1/2'
'-y-1/4, -x-3/4, z-3/4'
'y-1/4, x-1/4, z-1/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y+1/4, -x-1/4, -z+1/4'
'-y+1/4, x+1/4, -z-1/4'
'x, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z'
'-y+1/4, -x-1/4, z-1/4'
'y+1/4, x+1/4, z+1/4'

_cell_length_a                   17.0353(13)
_cell_length_b                   17.0353(13)
_cell_length_c                   22.4637(17)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6519.0(11)
_cell_formula_units_Z            8
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    2826
_cell_measurement_theta_min      3.38
_cell_measurement_theta_max      29.36

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    5.985
_exptl_crystal_F_000             9811
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    62.129
_shelx_estimated_absorpt_T_min   0.026
_shelx_estimated_absorpt_T_max   0.063
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1641
_exptl_absorpt_correction_T_max  0.4322
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19189
_diffrn_reflns_av_unetI/netI     0.0985
_diffrn_reflns_av_R_equivalents  0.0989
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.391
_diffrn_reflns_theta_max         29.679
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2315
_reflns_number_gt                1946
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     'w=1/[σ²(Fo²)] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.000023(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2315
_refine_ls_number_parameters     66
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_gt           0.0388
_refine_ls_wR_factor_ref         0.1014
_refine_ls_wR_factor_gt          0.0946
_refine_ls_goodness_of_fit_ref   0.979
_refine_ls_restrained_S_all      0.979
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ca1 Ca 0.04076(10) 0.07398(10) 0.17166(8) 0.0118(6) Uani 0.968(3) 1 d . . P . .
Er1 Er 0.04076(10) 0.07398(10) 0.17166(8) 0.0118(6) Uani 0.032(3) 1 d . . P . .
Ca2 Ca 0.02366(13) 0.37661(12) 0.00330(10) 0.0138(8) Uani 0.999(3) 1 d . . P .
.
Er2 Er 0.02366(13) 0.37661(12) 0.00330(10) 0.0138(8) Uani 0.001(3) 1 d . . P .
.
Ca3 Ca 0.35311(15) 0.0000 0.2500 0.0100(9) Uani 0.985(4) 2 d S T P . .
Er3 Er 0.35311(15) 0.0000 0.2500 0.0100(9) Uani 0.015(4) 2 d S T P . .
Ca4 Ca 0.34114(13) 0.07260(12) 0.09269(9) 0.0141(7) Uani 0.998(3) 1 d . . P . .
Er4 Er 0.34114(13) 0.07260(12) 0.09269(9) 0.0141(7) Uani 0.002(3) 1 d . . P . .
Mn1 Mn 0.0000 0.2500 0.3750 0.0099(6) Uani 1 4 d S T P . .
Bi1 Bi 0.13869(2) 0.38869(2) 0.1250 0.00947(14) Uani 1 2 d S T P . .
Bi2 Bi 0.35835(2) 0.25615(2) 0.06014(2) 0.01067(13) Uani 1 1 d . . . . .
Bi3 Bi 0.12992(2) 0.02754(2) 0.04706(2) 0.01117(13) Uani 1 1 d . . . . .
Bi4 Bi 0.0000 0.2500 0.1250 0.00985(18) Uani 1 4 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Ca1 Bi2 3.2333(17) 8 ?
Ca1 Bi4 3.2514(18) . ?
Ca1 Bi2 3.2646(18) 3_545 ?
Ca1 Bi3 3.2698(18) 8 ?
Ca1 Bi3 3.2813(18) . ?
Ca1 Bi1 3.2935(18) 10_454 ?
Ca1 Er4 3.665(3) 8 ?
Ca1 Ca4 3.665(3) 8 ?
Ca1 Er3 3.860(3) 18_556 ?
Ca1 Ca3 3.860(3) 18_556 ?
Ca1 Ca1 3.875(3) 8 ?
Ca1 Er1 3.875(3) 8 ?
Ca2 Bi2 3.206(2) 5 ?
Ca2 Bi3 3.237(2) 10_454 ?
Ca2 Bi3 3.342(2) 26 ?
Ca2 Bi1 3.370(2) . ?
Ca2 Bi4 3.506(2) . ?
Ca2 Mn1 3.622(2) 29_554 ?
Ca2 Er3 3.872(2) 27_565 ?
Ca2 Ca3 3.872(2) 27_565 ?
Ca2 Er4 3.881(3) 14_454 ?
Ca2 Ca4 3.881(3) 14_454 ?
Ca2 Bi2 3.883(2) 14_454 ?
Ca2 Ca1 4.027(3) 10_454 ?
Ca3 Bi3 3.2025(19) 3_545 ?
Ca3 Bi3 3.2025(19) 8 ?
Ca3 Bi2 3.3136(19) 20_656 ?
Ca3 Bi2 3.3136(19) 23_666 ?
Ca3 Bi1 3.3912(3) 25 ?
Ca3 Bi1 3.3912(3) 20_656 ?
Ca3 Ca4 3.750(2) . ?
Ca3 Er4 3.750(2) 6 ?
Ca3 Ca4 3.750(2) 6 ?
Ca3 Ca1 3.861(3) 18_656 ?
Ca3 Er1 3.861(3) 18_656 ?
Ca4 Bi2 3.225(2) . ?
Ca4 Bi1 3.234(2) 20_656 ?
Ca4 Bi3 3.269(2) 5 ?
Ca4 Bi3 3.298(2) 8 ?
Ca4 Bi2 3.450(2) 20_656 ?
Ca4 Ca1 3.665(3) 8 ?
Ca4 Er1 3.665(3) 8 ?
Ca4 Bi3 3.819(2) . ?
Ca4 Er2 3.881(3) 14_554 ?
Ca4 Ca2 3.881(3) 14_554 ?
Mn1 Bi2 2.8208(4) 3_545 ?
Mn1 Bi2 2.8208(4) 25 ?
Mn1 Bi2 2.8208(4) 12_454 ?
Mn1 Bi2 2.8208(4) 18_556 ?
Mn1 Ca2 3.622(2) 8 ?
Mn1 Ca2 3.622(2) 22_556 ?
Mn1 Ca2 3.622(2) 29 ?
Mn1 Ca2 3.622(2) 15_444 ?
Bi1 Er4 3.234(2) 27_565 ?
Bi1 Ca4 3.234(2) 27_565 ?
Bi1 Er4 3.234(2) 30 ?
Bi1 Ca4 3.234(2) 30 ?
Bi1 Er1 3.2935(18) 8 ?
Bi1 Ca1 3.2935(18) 8 ?
Bi1 Ca1 3.2935(18) 10_454 ?
Bi1 Er1 3.2935(18) 10_454 ?
Bi1 Bi4 3.3412(6) . ?
Bi1 Er2 3.370(2) 15_444 ?
Bi2 Mn1 2.8207(4) 25 ?
Bi2 Er2 3.206(2) 5 ?
Bi2 Ca2 3.206(2) 5 ?
Bi2 Ca1 3.2333(17) 8 ?
Bi2 Er1 3.2333(17) 8 ?
Bi2 Ca1 3.2648(18) 4_554 ?
Bi2 Er1 3.2648(18) 4_554 ?
Bi2 Er3 3.3136(19) 27_565 ?
Bi2 Ca3 3.3136(19) 27_565 ?
Bi2 Er4 3.450(2) 27_565 ?
Bi3 Er3 3.2026(19) 4_554 ?
Bi3 Ca3 3.2026(19) 4_554 ?
Bi3 Er2 3.237(2) 10_454 ?
Bi3 Ca2 3.237(2) 10_454 ?
Bi3 Er4 3.269(2) 5 ?
Bi3 Ca4 3.269(2) 5 ?
Bi3 Ca1 3.2698(18) 8 ?
Bi3 Er1 3.2698(18) 8 ?
Bi3 Er4 3.298(2) 8 ?
Bi3 Ca4 3.298(2) 8 ?
Bi4 Er1 3.2514(18) 10_454 ?
Bi4 Ca1 3.2514(18) 10_454 ?
Bi4 Er1 3.2514(18) 15_444 ?
Bi4 Ca1 3.2514(18) 15_444 ?
Bi4 Er1 3.2514(18) 8 ?
Bi4 Ca1 3.2514(18) 8 ?
Bi4 Bi1 3.3412(5) 10_454 ?

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
Bi2 Ca1 Bi4 150.92(6) 8 . ?
Bi2 Ca1 Bi2 89.50(4) 8 3_545 ?
Bi4 Ca1 Bi2 95.14(5) . 3_545 ?
Bi2 Ca1 Bi3 115.94(5) 8 8 ?
Bi4 Ca1 Bi3 92.86(4) . 8 ?
Bi2 Ca1 Bi3 89.07(4) 3_545 8 ?
Bi2 Ca1 Bi3 89.47(4) 8 . ?
Bi4 Ca1 Bi3 92.65(4) . . ?
Bi2 Ca1 Bi3 165.77(6) 3_545 . ?
Bi3 Ca1 Bi3 78.64(4) 8 . ?
Bi2 Ca1 Bi1 89.79(4) 8 10_454 ?
Bi4 Ca1 Bi1 61.39(3) . 10_454 ?
Bi2 Ca1 Bi1 92.37(4) 3_545 10_454 ?
Bi3 Ca1 Bi1 154.24(6) 8 10_454 ?
Bi3 Ca1 Bi1 101.82(5) . 10_454 ?
Bi2 Ca1 Er4 55.31(4) 8 8 ?
Bi4 Ca1 Er4 144.59(6) . 8 ?
Bi2 Ca1 Er4 112.14(6) 3_545 8 ?
Bi3 Ca1 Er4 66.55(5) 8 8 ?
Bi3 Ca1 Er4 56.36(4) . 8 ?
Bi1 Ca1 Er4 135.21(6) 10_454 8 ?
Bi2 Ca1 Ca4 55.31(4) 8 8 ?
Bi4 Ca1 Ca4 144.59(6) . 8 ?
Bi2 Ca1 Ca4 112.14(6) 3_545 8 ?
Bi3 Ca1 Ca4 66.55(5) 8 8 ?
Bi3 Ca1 Ca4 56.36(4) . 8 ?
Bi1 Ca1 Ca4 135.21(6) 10_454 8 ?
Er4 Ca1 Ca4 0.0 8 8 ?
Bi2 Ca1 Er3 54.83(3) 8 18_556 ?
Bi4 Ca1 Er3 105.74(5) . 18_556 ?
Bi2 Ca1 Er3 54.66(3) 3_545 18_556 ?
Bi3 Ca1 Er3 139.84(6) 8 18_556 ?
Bi3 Ca1 Er3 133.90(5) . 18_556 ?
Bi1 Ca1 Er3 55.92(3) 10_454 18_556 ?
Er4 Ca1 Er3 108.38(5) 8 18_556 ?
Ca4 Ca1 Er3 108.38(5) 8 18_556 ?
Bi2 Ca1 Ca3 54.83(3) 8 18_556 ?
Bi4 Ca1 Ca3 105.74(5) . 18_556 ?
Bi2 Ca1 Ca3 54.66(3) 3_545 18_556 ?
Bi3 Ca1 Ca3 139.84(6) 8 18_556 ?
Bi3 Ca1 Ca3 133.90(5) . 18_556 ?
Bi1 Ca1 Ca3 55.92(3) 10_454 18_556 ?
Er4 Ca1 Ca3 108.38(5) 8 18_556 ?
Ca4 Ca1 Ca3 108.38(5) 8 18_556 ?
Er3 Ca1 Ca3 0.0 18_556 18_556 ?
Bi2 Ca1 Ca1 141.88(5) 8 8 ?
Bi4 Ca1 Ca1 53.43(3) . 8 ?
Bi2 Ca1 Ca1 123.67(7) 3_545 8 ?
Bi3 Ca1 Ca1 53.88(4) 8 8 ?
Bi3 Ca1 Ca1 53.60(4) . 8 ?
Bi1 Ca1 Ca1 105.37(5) 10_454 8 ?
Er4 Ca1 Ca1 91.79(4) 8 8 ?
Ca4 Ca1 Ca1 91.79(4) 8 8 ?
Er3 Ca1 Ca1 158.94(3) 18_556 8 ?
Ca3 Ca1 Ca1 158.94(3) 18_556 8 ?
Bi2 Ca1 Er1 141.88(5) 8 8 ?
Bi4 Ca1 Er1 53.43(3) . 8 ?
Bi2 Ca1 Er1 123.67(7) 3_545 8 ?
Bi3 Ca1 Er1 53.88(4) 8 8 ?
Bi3 Ca1 Er1 53.60(4) . 8 ?
Bi1 Ca1 Er1 105.37(5) 10_454 8 ?
Er4 Ca1 Er1 91.79(4) 8 8 ?
Ca4 Ca1 Er1 91.79(4) 8 8 ?
Er3 Ca1 Er1 158.94(3) 18_556 8 ?
Ca3 Ca1 Er1 158.94(3) 18_556 8 ?
Ca1 Ca1 Er1 0.00(6) 8 8 ?
Bi2 Ca2 Bi3 164.68(7) 5 10_454 ?
Bi2 Ca2 Bi3 90.14(5) 5 26 ?
Bi3 Ca2 Bi3 98.77(6) 10_454 26 ?
Bi2 Ca2 Bi1 92.01(6) 5 . ?
Bi3 Ca2 Bi1 101.12(6) 10_454 . ?
Bi3 Ca2 Bi1 84.99(5) 26 . ?
Bi2 Ca2 Bi4 91.43(5) 5 . ?
Bi3 Ca2 Bi4 88.89(5) 10_454 . ?
Bi3 Ca2 Bi4 143.10(7) 26 . ?
Bi1 Ca2 Bi4 58.11(4) . . ?
Bi2 Ca2 Mn1 48.33(3) 5 29_554 ?
Bi3 Ca2 Mn1 116.88(6) 10_454 29_554 ?
Bi3 Ca2 Mn1 104.42(6) 26 29_554 ?
Bi1 Ca2 Mn1 138.29(7) . 29_554 ?
Bi4 Ca2 Mn1 103.97(5) . 29_554 ?
Bi2 Ca2 Er3 54.85(5) 5 27_565 ?
Bi3 Ca2 Er3 139.97(7) 10_454 27_565 ?
Bi3 Ca2 Er3 52.08(5) 26 27_565 ?
Bi1 Ca2 Er3 55.32(3) . 27_565 ?
Bi4 Ca2 Er3 100.62(6) . 27_565 ?
Mn1 Ca2 Er3 98.55(6) 29_554 27_565 ?
Bi2 Ca2 Ca3 54.85(5) 5 27_565 ?
Bi3 Ca2 Ca3 139.97(7) 10_454 27_565 ?
Bi3 Ca2 Ca3 52.08(5) 26 27_565 ?
Bi1 Ca2 Ca3 55.32(3) . 27_565 ?
Bi4 Ca2 Ca3 100.62(6) . 27_565 ?
Mn1 Ca2 Ca3 98.55(6) 29_554 27_565 ?
Er3 Ca2 Ca3 0.0 27_565 27_565 ?
Bi2 Ca2 Er4 113.45(7) 5 14_454 ?
Bi3 Ca2 Er4 53.75(5) 10_454 14_454 ?
Bi3 Ca2 Er4 94.27(6) 26 14_454 ?
Bi1 Ca2 Er4 154.54(7) . 14_454 ?
Bi4 Ca2 Er4 118.57(6) . 14_454 ?
Mn1 Ca2 Er4 66.52(5) 29_554 14_454 ?
Er3 Ca2 Er4 140.11(7) 27_565 14_454 ?
Ca3 Ca2 Er4 140.11(7) 27_565 14_454 ?
Bi2 Ca2 Ca4 113.45(7) 5 14_454 ?
Bi3 Ca2 Ca4 53.75(5) 10_454 14_454 ?
Bi3 Ca2 Ca4 94.27(6) 26 14_454 ?
Bi1 Ca2 Ca4 154.54(7) . 14_454 ?
Bi4 Ca2 Ca4 118.57(6) . 14_454 ?
Mn1 Ca2 Ca4 66.52(5) 29_554 14_454 ?
Er3 Ca2 Ca4 140.11(7) 27_565 14_454 ?
Ca3 Ca2 Ca4 140.11(7) 27_565 14_454 ?
Er4 Ca2 Ca4 0.0 14_454 14_454 ?
Bi2 Ca2 Bi2 85.34(5) 5 14_454 ?
Bi3 Ca2 Bi2 79.57(5) 10_454 14_454 ?
Bi3 Ca2 Bi2 135.79(6) 26 14_454 ?
Bi1 Ca2 Bi2 139.03(6) . 14_454 ?
Bi4 Ca2 Bi2 81.05(4) . 14_454 ?
Mn1 Ca2 Bi2 43.98(2) 29_554 14_454 ?
Er3 Ca2 Bi2 140.10(7) 27_565 14_454 ?
Ca3 Ca2 Bi2 140.10(7) 27_565 14_454 ?
Er4 Ca2 Bi2 49.08(4) 14_454 14_454 ?
Ca4 Ca2 Bi2 49.08(4) 14_454 14_454 ?
Bi2 Ca2 Ca1 136.22(7) 5 10_454 ?
Bi3 Ca2 Ca1 52.34(4) 10_454 10_454 ?
Bi3 Ca2 Ca1 107.74(6) 26 10_454 ?
Bi1 Ca2 Ca1 51.96(4) . 10_454 ?
Bi4 Ca2 Ca1 50.57(4) . 10_454 ?
Mn1 Ca2 Ca1 147.29(6) 29_554 10_454 ?
Er3 Ca2 Ca1 105.71(6) 27_565 10_454 ?
Ca3 Ca2 Ca1 105.71(6) 27_565 10_454 ?
Er4 Ca2 Ca1 104.88(6) 14_454 10_454 ?
Ca4 Ca2 Ca1 104.88(6) 14_454 10_454 ?
Bi2 Ca2 Ca1 105.59(5) 14_454 10_454 ?
Bi3 Ca3 Bi3 91.94(7) 3_545 8 ?
Bi3 Ca3 Bi2 173.34(3) 3_545 20_656 ?
Bi3 Ca3 Bi2 90.716(10) 8 20_656 ?
Bi3 Ca3 Bi2 90.716(10) 3_545 23_666 ?
Bi3 Ca3 Bi2 173.34(3) 8 23_666 ?
Bi2 Ca3 Bi2 87.31(6) 20_656 23_666 ?
Bi3 Ca3 Bi1 96.46(3) 3_545 25 ?
Bi3 Ca3 Bi1 86.83(3) 8 25 ?
Bi2 Ca3 Bi1 89.79(4) 20_656 25 ?
Bi2 Ca3 Bi1 86.80(3) 23_666 25 ?
Bi3 Ca3 Bi1 86.83(3) 3_545 20_656 ?
Bi3 Ca3 Bi1 96.46(3) 8 20_656 ?
Bi2 Ca3 Bi1 86.80(3) 20_656 20_656 ?
Bi2 Ca3 Bi1 89.79(4) 23_666 20_656 ?
Bi1 Ca3 Bi1 175.28(9) 25 20_656 ?
Bi3 Ca3 Ca4 118.94(6) 3_545 . ?
Bi3 Ca3 Ca4 55.97(4) 8 . ?
Bi2 Ca3 Ca4 58.09(4) 20_656 . ?
Bi2 Ca3 Ca4 127.40(7) 23_666 . ?
Bi1 Ca3 Ca4 126.74(3) 25 . ?
Bi1 Ca3 Ca4 53.58(3) 20_656 . ?
Bi3 Ca3 Er4 55.97(4) 3_545 6 ?
Bi3 Ca3 Er4 118.94(6) 8 6 ?
Bi2 Ca3 Er4 127.40(7) 20_656 6 ?
Bi2 Ca3 Er4 58.09(4) 23_666 6 ?
Bi1 Ca3 Er4 53.58(3) 25 6 ?
Bi1 Ca3 Er4 126.74(3) 20_656 6 ?
Ca4 Ca3 Er4 173.8 . 6 ?
Bi3 Ca3 Ca4 55.97(4) 3_545 6 ?
Bi3 Ca3 Ca4 118.94(6) 8 6 ?
Bi2 Ca3 Ca4 127.40(7) 20_656 6 ?
Bi2 Ca3 Ca4 58.09(4) 23_666 6 ?
Bi1 Ca3 Ca4 53.58(3) 25 6 ?
Bi1 Ca3 Ca4 126.74(3) 20_656 6 ?
Ca4 Ca3 Ca4 173.76(10) . 6 ?
Er4 Ca3 Ca4 0.0 6 6 ?
Bi3 Ca3 Ca1 129.31(3) 3_545 18_656 ?
Bi3 Ca3 Ca1 121.16(3) 8 18_656 ?
Bi2 Ca3 Ca1 53.48(4) 20_656 18_656 ?
Bi2 Ca3 Ca1 52.91(4) 23_666 18_656 ?
Bi1 Ca3 Ca1 53.55(4) 25 18_656 ?
Bi1 Ca3 Ca1 121.73(7) 20_656 18_656 ?
Ca4 Ca3 Ca1 111.53(6) . 18_656 ?
Er4 Ca3 Ca1 73.92(5) 6 18_656 ?
Ca4 Ca3 Ca1 73.92(5) 6 18_656 ?
Bi3 Ca3 Er1 129.31(3) 3_545 18_656 ?
Bi3 Ca3 Er1 121.16(3) 8 18_656 ?
Bi2 Ca3 Er1 53.48(4) 20_656 18_656 ?
Bi2 Ca3 Er1 52.91(4) 23_666 18_656 ?
Bi1 Ca3 Er1 53.55(4) 25 18_656 ?
Bi1 Ca3 Er1 121.73(7) 20_656 18_656 ?
Ca4 Ca3 Er1 111.53(6) . 18_656 ?
Er4 Ca3 Er1 73.92(5) 6 18_656 ?
Ca4 Ca3 Er1 73.92(5) 6 18_656 ?
Ca1 Ca3 Er1 0.00(7) 18_656 18_656 ?
Bi2 Ca4 Bi1 168.68(8) . 20_656 ?
Bi2 Ca4 Bi3 89.78(5) . 5 ?
Bi1 Ca4 Bi3 88.40(5) 20_656 5 ?
Bi2 Ca4 Bi3 89.33(5) . 8 ?
Bi1 Ca4 Bi3 97.71(5) 20_656 8 ?
Bi3 Ca4 Bi3 150.60(8) 5 8 ?
Bi2 Ca4 Bi2 84.47(5) . 20_656 ?
Bi1 Ca4 Bi2 87.07(5) 20_656 20_656 ?
Bi3 Ca4 Bi2 122.36(6) 5 20_656 ?
Bi3 Ca4 Bi2 86.78(5) 8 20_656 ?
Bi2 Ca4 Ca1 55.53(4) . 8 ?
Bi1 Ca4 Ca1 135.76(7) 20_656 8 ?
Bi3 Ca4 Ca1 100.40(6) 5 8 ?
Bi3 Ca4 Ca1 55.93(4) 8 8 ?
Bi2 Ca4 Ca1 121.48(6) 20_656 8 ?
Bi2 Ca4 Er1 55.53(4) . 8 ?
Bi1 Ca4 Er1 135.76(7) 20_656 8 ?
Bi3 Ca4 Er1 100.40(6) 5 8 ?
Bi3 Ca4 Er1 55.93(4) 8 8 ?
Bi2 Ca4 Er1 121.48(6) 20_656 8 ?
Ca1 Ca4 Er1 0.00(7) 8 8 ?
Bi2 Ca4 Ca3 121.91(6) . . ?
Bi1 Ca4 Ca3 57.53(3) 20_656 . ?
Bi3 Ca4 Ca3 145.02(6) 5 . ?
Bi3 Ca4 Ca3 53.59(4) 8 . ?
Bi2 Ca4 Ca3 54.61(5) 20_656 . ?
Ca1 Ca4 Ca3 109.52(6) 8 . ?
Er1 Ca4 Ca3 109.52(6) 8 . ?
Bi2 Ca4 Bi3 102.69(6) . . ?
Bi1 Ca4 Bi3 88.03(5) 20_656 . ?
Bi3 Ca4 Bi3 80.63(5) 5 . ?
Bi3 Ca4 Bi3 70.93(4) 8 . ?
Bi2 Ca4 Bi3 156.30(6) 20_656 . ?
Ca1 Ca4 Bi3 51.76(4) 8 . ?
Er1 Ca4 Bi3 51.76(4) 8 . ?
Ca3 Ca4 Bi3 103.76(6) . . ?
Bi2 Ca4 Er2 65.48(5) . 14_554 ?
Bi1 Ca4 Er2 104.80(6) 20_656 14_554 ?
Bi3 Ca4 Er2 52.99(4) 5 14_554 ?
Bi3 Ca4 Er2 148.61(7) 8 14_554 ?
Bi2 Ca4 Er2 73.03(5) 20_656 14_554 ?
Ca1 Ca4 Er2 115.11(6) 8 14_554 ?
Er1 Ca4 Er2 115.11(6) 8 14_554 ?
Ca3 Ca4 Er2 123.61(8) . 14_554 ?
Bi3 Ca4 Er2 130.58(6) . 14_554 ?
Bi2 Ca4 Ca2 65.48(5) . 14_554 ?
Bi1 Ca4 Ca2 104.80(6) 20_656 14_554 ?
Bi3 Ca4 Ca2 52.99(4) 5 14_554 ?
Bi3 Ca4 Ca2 148.61(7) 8 14_554 ?
Bi2 Ca4 Ca2 73.03(5) 20_656 14_554 ?
Ca1 Ca4 Ca2 115.11(6) 8 14_554 ?
Er1 Ca4 Ca2 115.11(6) 8 14_554 ?
Ca3 Ca4 Ca2 123.61(8) . 14_554 ?
Bi3 Ca4 Ca2 130.58(6) . 14_554 ?
Er2 Ca4 Ca2 0.0 14_554 14_554 ?
Bi2 Mn1 Bi2 105.476(8) 3_545 25 ?
Bi2 Mn1 Bi2 117.796(18) 3_545 12_454 ?
Bi2 Mn1 Bi2 105.476(8) 25 12_454 ?
Bi2 Mn1 Bi2 105.476(8) 3_545 18_556 ?
Bi2 Mn1 Bi2 117.796(18) 25 18_556 ?
Bi2 Mn1 Bi2 105.476(8) 12_454 18_556 ?
Bi2 Mn1 Ca2 58.11(4) 3_545 8 ?
Bi2 Mn1 Ca2 156.38(3) 25 8 ?
Bi2 Mn1 Ca2 72.92(3) 12_454 8 ?
Bi2 Mn1 Ca2 84.59(3) 18_556 8 ?
Bi2 Mn1 Ca2 156.38(3) 3_545 22_556 ?
Bi2 Mn1 Ca2 72.92(3) 25 22_556 ?
Bi2 Mn1 Ca2 84.59(3) 12_454 22_556 ?
Bi2 Mn1 Ca2 58.11(4) 18_556 22_556 ?
Ca2 Mn1 Ca2 129.28(4) 8 22_556 ?
Bi2 Mn1 Ca2 84.59(3) 3_545 29 ?
Bi2 Mn1 Ca2 58.11(4) 25 29 ?
Bi2 Mn1 Ca2 156.38(3) 12_454 29 ?
Bi2 Mn1 Ca2 72.92(3) 18_556 29 ?
Ca2 Mn1 Ca2 129.28(4) 8 29 ?
Ca2 Mn1 Ca2 74.57(7) 22_556 29 ?
Bi2 Mn1 Ca2 72.92(3) 3_545 15_444 ?
Bi2 Mn1 Ca2 84.59(3) 25 15_444 ?
Bi2 Mn1 Ca2 58.11(4) 12_454 15_444 ?
Bi2 Mn1 Ca2 156.38(3) 18_556 15_444 ?
Ca2 Mn1 Ca2 74.57(7) 8 15_444 ?
Ca2 Mn1 Ca2 129.28(4) 22_556 15_444 ?
Ca2 Mn1 Ca2 129.28(4) 29 15_444 ?
Er4 Bi1 Ca4 0.0 27_565 27_565 ?
Er4 Bi1 Er4 81.05(8) 27_565 30 ?
Ca4 Bi1 Er4 81.05(8) 27_565 30 ?
Er4 Bi1 Ca4 81.1 27_565 30 ?
Ca4 Bi1 Ca4 81.05(8) 27_565 30 ?
Er4 Bi1 Ca4 0.0 30 30 ?
Er4 Bi1 Er1 89.03(5) 27_565 8 ?
Ca4 Bi1 Er1 89.03(5) 27_565 8 ?
Er4 Bi1 Er1 143.82(5) 30 8 ?
Ca4 Bi1 Er1 143.82(5) 30 8 ?
Er4 Bi1 Ca1 89.03(5) 27_565 8 ?
Ca4 Bi1 Ca1 89.03(5) 27_565 8 ?
Er4 Bi1 Ca1 143.82(5) 30 8 ?
Ca4 Bi1 Ca1 143.82(5) 30 8 ?
Er1 Bi1 Ca1 0.0 8 8 ?
Er4 Bi1 Ca1 143.82(5) 27_565 10_454 ?
Ca4 Bi1 Ca1 143.82(5) 27_565 10_454 ?
Er4 Bi1 Ca1 89.03(5) 30 10_454 ?
Ca4 Bi1 Ca1 89.03(5) 30 10_454 ?
Er1 Bi1 Ca1 117.4 8 10_454 ?
Ca1 Bi1 Ca1 117.37(6) 8 10_454 ?
Er4 Bi1 Er1 143.82(5) 27_565 10_454 ?
Ca4 Bi1 Er1 143.82(5) 27_565 10_454 ?
Er4 Bi1 Er1 89.03(5) 30 10_454 ?
Ca4 Bi1 Er1 89.03(5) 30 10_454 ?
Er1 Bi1 Er1 117.37(6) 8 10_454 ?
Ca1 Bi1 Er1 117.37(6) 8 10_454 ?
Ca1 Bi1 Er1 0.00(6) 10_454 10_454 ?
Er4 Bi1 Bi4 139.47(4) 27_565 . ?
Ca4 Bi1 Bi4 139.47(4) 27_565 . ?
Er4 Bi1 Bi4 139.47(4) 30 . ?
Ca4 Bi1 Bi4 139.47(4) 30 . ?
Er1 Bi1 Bi4 58.68(3) 8 . ?
Ca1 Bi1 Bi4 58.68(3) 8 . ?
Ca1 Bi1 Bi4 58.68(3) 10_454 . ?
Er1 Bi1 Bi4 58.68(3) 10_454 . ?
Er4 Bi1 Ca2 138.75(5) 27_565 . ?
Ca4 Bi1 Ca2 138.75(5) 27_565 . ?
Er4 Bi1 Ca2 86.49(5) 30 . ?
Ca4 Bi1 Ca2 86.49(5) 30 . ?
Er1 Bi1 Ca2 78.31(5) 8 . ?
Ca1 Bi1 Ca2 78.31(5) 8 . ?
Ca1 Bi1 Ca2 74.35(5) 10_454 . ?
Er1 Bi1 Ca2 74.35(5) 10_454 . ?
Bi4 Bi1 Ca2 62.98(4) . . ?
Er4 Bi1 Er2 86.49(5) 27_565 15_444 ?
Ca4 Bi1 Er2 86.49(5) 27_565 15_444 ?
Er4 Bi1 Er2 138.75(5) 30 15_444 ?
Ca4 Bi1 Er2 138.75(5) 30 15_444 ?
Er1 Bi1 Er2 74.35(5) 8 15_444 ?
Ca1 Bi1 Er2 74.35(5) 8 15_444 ?
Ca1 Bi1 Er2 78.31(5) 10_454 15_444 ?
Er1 Bi1 Er2 78.31(5) 10_454 15_444 ?
Bi4 Bi1 Er2 62.98(4) . 15_444 ?
Ca2 Bi1 Er2 126.0 . 15_444 ?
Mn1 Bi2 Er2 73.57(4) 25 5 ?
Mn1 Bi2 Ca2 73.57(4) 25 5 ?
Er2 Bi2 Ca2 0.0 5 5 ?
Mn1 Bi2 Ca4 85.68(4) 25 . ?
Er2 Bi2 Ca4 141.11(5) 5 . ?
Ca2 Bi2 Ca4 141.11(5) 5 . ?
Mn1 Bi2 Ca1 138.36(4) 25 8 ?
Er2 Bi2 Ca1 144.74(5) 5 8 ?
Ca2 Bi2 Ca1 144.74(5) 5 8 ?
Ca4 Bi2 Ca1 69.16(5) . 8 ?
Mn1 Bi2 Er1 138.36(4) 25 8 ?
Er2 Bi2 Er1 144.74(5) 5 8 ?
Ca2 Bi2 Er1 144.74(5) 5 8 ?
Ca4 Bi2 Er1 69.16(5) . 8 ?
Ca1 Bi2 Er1 0.00(9) 8 8 ?
Mn1 Bi2 Ca1 129.53(3) 25 4_554 ?
Er2 Bi2 Ca1 81.12(5) 5 4_554 ?
Ca2 Bi2 Ca1 81.12(5) 5 4_554 ?
Ca4 Bi2 Ca1 87.85(5) . 4_554 ?
Ca1 Bi2 Ca1 83.56(5) 8 4_554 ?
Er1 Bi2 Ca1 83.6 8 4_554 ?
Mn1 Bi2 Er1 129.53(3) 25 4_554 ?
Er2 Bi2 Er1 81.12(5) 5 4_554 ?
Ca2 Bi2 Er1 81.12(5) 5 4_554 ?
Ca4 Bi2 Er1 87.85(5) . 4_554 ?
Ca1 Bi2 Er1 83.56(5) 8 4_554 ?
Er1 Bi2 Er1 83.56(5) 8 4_554 ?
Ca1 Bi2 Er1 0.00(6) 4_554 4_554 ?
Mn1 Bi2 Er3 135.56(3) 25 27_565 ?
Er2 Bi2 Er3 72.84(4) 5 27_565 ?
Ca2 Bi2 Er3 72.84(4) 5 27_565 ?
Ca4 Bi2 Er3 138.02(5) . 27_565 ?
Ca1 Bi2 Er3 72.26(4) 8 27_565 ?
Er1 Bi2 Er3 72.26(4) 8 27_565 ?
Ca1 Bi2 Er3 71.86(4) 4_554 27_565 ?
Er1 Bi2 Er3 71.86(4) 4_554 27_565 ?
Mn1 Bi2 Ca3 135.56(3) 25 27_565 ?
Er2 Bi2 Ca3 72.84(4) 5 27_565 ?
Ca2 Bi2 Ca3 72.84(4) 5 27_565 ?
Ca4 Bi2 Ca3 138.02(5) . 27_565 ?
Ca1 Bi2 Ca3 72.26(4) 8 27_565 ?
Er1 Bi2 Ca3 72.26(4) 8 27_565 ?
Ca1 Bi2 Ca3 71.86(4) 4_554 27_565 ?
Er1 Bi2 Ca3 71.86(4) 4_554 27_565 ?
Er3 Bi2 Ca3 0.0 27_565 27_565 ?
Mn1 Bi2 Er4 81.50(3) 25 27_565 ?
Er2 Bi2 Er4 84.79(5) 5 27_565 ?
Ca2 Bi2 Er4 84.79(5) 5 27_565 ?
Ca4 Bi2 Er4 124.9 . 27_565 ?
Ca1 Bi2 Er4 86.37(5) 8 27_565 ?
Er1 Bi2 Er4 86.37(5) 8 27_565 ?
Ca1 Bi2 Er4 139.09(5) 4_554 27_565 ?
Er1 Bi2 Er4 139.09(5) 4_554 27_565 ?
Er3 Bi2 Er4 67.30(4) 27_565 27_565 ?
Ca3 Bi2 Er4 67.30(4) 27_565 27_565 ?
Er3 Bi3 Ca3 0.0 4_554 4_554 ?
Er3 Bi3 Er2 140.05(4) 4_554 10_454 ?
Ca3 Bi3 Er2 140.05(4) 4_554 10_454 ?
Er3 Bi3 Ca2 140.05(4) 4_554 10_454 ?
Ca3 Bi3 Ca2 140.05(4) 4_554 10_454 ?
Er2 Bi3 Ca2 0.0 10_454 10_454 ?
Er3 Bi3 Er4 75.51(4) 4_554 5 ?
Ca3 Bi3 Er4 75.51(4) 4_554 5 ?
Er2 Bi3 Er4 73.25(5) 10_454 5 ?
Ca2 Bi3 Er4 73.25(5) 10_454 5 ?
Er3 Bi3 Ca4 75.51(4) 4_554 5 ?
Ca3 Bi3 Ca4 75.51(4) 4_554 5 ?
Er2 Bi3 Ca4 73.25(5) 10_454 5 ?
Ca2 Bi3 Ca4 73.25(5) 10_454 5 ?
Er4 Bi3 Ca4 0.0 5 5 ?
Er3 Bi3 Ca1 125.13(4) 4_554 8 ?
Ca3 Bi3 Ca1 125.13(4) 4_554 8 ?
Er2 Bi3 Ca1 77.40(5) 10_454 8 ?
Ca2 Bi3 Ca1 77.40(5) 10_454 8 ?
Er4 Bi3 Ca1 87.01(5) 5 8 ?
Ca4 Bi3 Ca1 87.01(5) 5 8 ?
Er3 Bi3 Er1 125.13(4) 4_554 8 ?
Ca3 Bi3 Er1 125.13(4) 4_554 8 ?
Er2 Bi3 Er1 77.40(5) 10_454 8 ?
Ca2 Bi3 Er1 77.40(5) 10_454 8 ?
Er4 Bi3 Er1 87.01(5) 5 8 ?
Ca4 Bi3 Er1 87.01(5) 5 8 ?
Ca1 Bi3 Er1 0.00(9) 8 8 ?
Er3 Bi3 Ca1 138.14(4) 4_554 . ?
Ca3 Bi3 Ca1 138.14(4) 4_554 . ?
Er2 Bi3 Ca1 76.31(5) 10_454 . ?
Ca2 Bi3 Ca1 76.31(5) 10_454 . ?
Er4 Bi3 Ca1 146.34(5) 5 . ?
Ca4 Bi3 Ca1 146.34(5) 5 . ?
Ca1 Bi3 Ca1 72.52(5) 8 . ?
Er1 Bi3 Ca1 72.5 8 . ?
Er3 Bi3 Er4 70.44(4) 4_554 8 ?
Ca3 Bi3 Er4 70.44(4) 4_554 8 ?
Er2 Bi3 Er4 137.36(5) 10_454 8 ?
Ca2 Bi3 Er4 137.36(5) 10_454 8 ?
Er4 Bi3 Er4 145.91(5) 5 8 ?
Ca4 Bi3 Er4 145.91(5) 5 8 ?
Ca1 Bi3 Er4 111.10(5) 8 8 ?
Er1 Bi3 Er4 111.10(5) 8 8 ?
Ca1 Bi3 Er4 67.71(5) . 8 ?
Er3 Bi3 Ca4 70.44(4) 4_554 8 ?
Ca3 Bi3 Ca4 70.44(4) 4_554 8 ?
Er2 Bi3 Ca4 137.36(5) 10_454 8 ?
Ca2 Bi3 Ca4 137.36(5) 10_454 8 ?
Er4 Bi3 Ca4 145.9 5 8 ?
Ca4 Bi3 Ca4 145.91(5) 5 8 ?
Ca1 Bi3 Ca4 111.10(5) 8 8 ?
Er1 Bi3 Ca4 111.10(5) 8 8 ?
Ca1 Bi3 Ca4 67.71(5) . 8 ?
Er4 Bi3 Ca4 0.0 8 8 ?
Ca1 Bi4 Er1 142.4 . 10_454 ?
Ca1 Bi4 Ca1 142.39(6) . 10_454 ?
Er1 Bi4 Ca1 0.0 10_454 10_454 ?
Ca1 Bi4 Er1 119.9 . 15_444 ?
Er1 Bi4 Er1 73.14(6) 10_454 15_444 ?
Ca1 Bi4 Er1 73.14(6) 10_454 15_444 ?
Ca1 Bi4 Ca1 119.85(6) . 15_444 ?
Er1 Bi4 Ca1 73.1 10_454 15_444 ?
Ca1 Bi4 Ca1 73.14(6) 10_454 15_444 ?
Er1 Bi4 Ca1 0.0 15_444 15_444 ?
Ca1 Bi4 Er1 73.1 . 8 ?
Er1 Bi4 Er1 119.85(6) 10_454 8 ?
Ca1 Bi4 Er1 119.85(6) 10_454 8 ?
Er1 Bi4 Er1 142.39(6) 15_444 8 ?
Ca1 Bi4 Er1 142.39(6) 15_444 8 ?
Ca1 Bi4 Ca1 73.14(6) . 8 ?
Er1 Bi4 Ca1 119.9 10_454 8 ?
Ca1 Bi4 Ca1 119.85(6) 10_454 8 ?
Er1 Bi4 Ca1 142.4 15_444 8 ?
Ca1 Bi4 Ca1 142.39(6) 15_444 8 ?
Er1 Bi4 Ca1 0.0 8 8 ?
Ca1 Bi4 Bi1 59.93(3) . 10_454 ?
Er1 Bi4 Bi1 120.07(3) 10_454 10_454 ?
Ca1 Bi4 Bi1 120.07(3) 10_454 10_454 ?
Er1 Bi4 Bi1 59.93(3) 15_444 10_454 ?
Ca1 Bi4 Bi1 59.93(3) 15_444 10_454 ?
Er1 Bi4 Bi1 120.07(3) 8 10_454 ?
Ca1 Bi4 Bi1 120.07(3) 8 10_454 ?
Ca1 Bi4 Bi1 120.07(3) . . ?
Er1 Bi4 Bi1 59.93(3) 10_454 . ?
Ca1 Bi4 Bi1 59.93(3) 10_454 . ?
Er1 Bi4 Bi1 120.07(3) 15_444 . ?
Ca1 Bi4 Bi1 120.07(3) 15_444 . ?
Er1 Bi4 Bi1 59.93(3) 8 . ?
Ca1 Bi4 Bi1 59.93(3) 8 . ?
Bi1 Bi4 Bi1 180.0 10_454 . ?
Ca1 Bi4 Ca2 142.59(5) . . ?
Er1 Bi4 Ca2 73.05(5) 10_454 . ?
Ca1 Bi4 Ca2 73.05(5) 10_454 . ?
Er1 Bi4 Ca2 73.93(5) 15_444 . ?
Ca1 Bi4 Ca2 73.93(5) 15_444 . ?
Er1 Bi4 Ca2 76.94(5) 8 . ?
Ca1 Bi4 Ca2 76.94(5) 8 . ?
Bi1 Bi4 Ca2 121.09(3) 10_454 . ?
Bi1 Bi4 Ca2 58.91(3) . . ?

_refine_diff_density_max         3.310
_refine_diff_density_min         -3.013
_refine_diff_density_rms         0.530

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx_CCDC7
_database_code_depnum_ccdc_archive 'CCDC 1577802'
_audit_update_record             
;
2017-10-02 deposited with the CCDC.
2017-11-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Bi11 Ca13.31 Dy0.69 Mn'
_chemical_formula_weight         2999.00

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           142
_space_group_name_H-M_alt        'I 41/a c d'
_space_group_name_Hall           '-I 4bd 2c'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+1/4, x+3/4, z+1/4'
'y+1/4, -x+1/4, z+3/4'
'-x+1/2, y, -z'
'x, -y, -z+1/2'
'y+1/4, x+3/4, -z+3/4'
'-y+1/4, -x+1/4, -z+1/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+3/4, x+5/4, z+3/4'
'y+3/4, -x+3/4, z+5/4'
'-x+1, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1'
'y+3/4, x+5/4, -z+5/4'
'-y+3/4, -x+3/4, -z+3/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-1/4, -x-3/4, -z-1/4'
'-y-1/4, x-1/4, -z-3/4'
'x-1/2, -y, z'
'-x, y, z-1/2'
'-y-1/4, -x-3/4, z-3/4'
'y-1/4, x-1/4, z-1/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y+1/4, -x-1/4, -z+1/4'
'-y+1/4, x+1/4, -z-1/4'
'x, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z'
'-y+1/4, -x-1/4, z-1/4'
'y+1/4, x+1/4, z+1/4'

_cell_length_a                   16.9971(12)
_cell_length_b                   16.9971(12)
_cell_length_c                   22.5175(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6505.3(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    2507
_cell_measurement_theta_min      3.00
_cell_measurement_theta_max      29.88

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    6.124
_exptl_crystal_F_000             9997
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    63.289
_shelx_estimated_absorpt_T_min   0.041
_shelx_estimated_absorpt_T_max   0.144
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1209
_exptl_absorpt_correction_T_max  0.4326
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27619
_diffrn_reflns_av_unetI/netI     0.0540
_diffrn_reflns_av_R_equivalents  0.1009
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.397
_diffrn_reflns_theta_max         30.141
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2402
_reflns_number_gt                1944
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0300P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2402
_refine_ls_number_parameters     65
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0473
_refine_ls_R_factor_gt           0.0342
_refine_ls_wR_factor_ref         0.0829
_refine_ls_wR_factor_gt          0.0781
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ca1 Ca 0.04058(8) 0.07382(8) 0.17117(6) 0.0137(5) Uani 0.883(3) 1 d . . P . .
Dy1 Dy 0.04058(8) 0.07382(8) 0.17117(6) 0.0137(5) Uani 0.117(3) 1 d . . P . .
Ca2 Ca 0.02395(12) 0.37674(11) 0.00383(9) 0.0171(7) Uani 0.983(3) 1 d . . P . .
Dy2 Dy 0.02395(12) 0.37674(11) 0.00383(9) 0.0171(7) Uani 0.017(3) 1 d . . P . .
Ca3 Ca 0.35245(13) 0.0000 0.2500 0.0109(7) Uani 0.944(4) 2 d S T P . .
Dy3 Dy 0.35245(13) 0.0000 0.2500 0.0109(7) Uani 0.056(4) 2 d S T P . .
Ca4 Ca 0.34159(12) 0.07261(11) 0.09256(8) 0.0156(7) Uani 0.990(3) 1 d . . P . .
Dy4 Dy 0.34159(12) 0.07261(11) 0.09256(8) 0.0156(7) Uani 0.010(3) 1 d . . P . .
Mn1 Mn 0.0000 0.2500 0.3750 0.0129(6) Uani 1 4 d S T P . .
Bi1 Bi 0.13856(2) 0.38856(2) 0.1250 0.01135(12) Uani 1 2 d S T P . .
Bi2 Bi 0.35839(2) 0.25605(2) 0.05932(2) 0.01295(10) Uani 1 1 d . . . . .
Bi3 Bi 0.12981(2) 0.02767(2) 0.04723(2) 0.01372(10) Uani 1 1 d . . . . .
Bi4 Bi 0.0000 0.2500 0.1250 0.01149(15) Uani 1 4 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Ca1 Bi2 3.2269(14) 8 ?
Ca1 Bi4 3.2441(14) . ?
Ca1 Bi2 3.2636(14) 3_545 ?
Ca1 Bi3 3.2667(14) 8 ?
Ca1 Bi3 3.2716(14) . ?
Ca1 Bi1 3.2805(14) 10_454 ?
Ca1 Dy4 3.661(3) 8 ?
Ca1 Ca4 3.661(3) 8 ?
Ca1 Ca1 3.866(3) 8 ?
Ca1 Dy1 3.866(3) 8 ?
Ca1 Dy3 3.867(2) 18_556 ?
Ca1 Ca3 3.867(2) 18_556 ?
Ca2 Bi2 3.198(2) 5 ?
Ca2 Bi3 3.229(2) 10_454 ?
Ca2 Bi3 3.338(2) 26 ?
Ca2 Bi1 3.359(2) . ?
Ca2 Bi4 3.500(2) . ?
Ca2 Mn1 3.6361(19) 29_554 ?
Ca2 Dy3 3.859(2) 27_565 ?
Ca2 Ca3 3.859(2) 27_565 ?
Ca2 Bi2 3.877(2) 14_454 ?
Ca2 Dy4 3.881(3) 14_454 ?
Ca2 Ca4 3.881(3) 14_454 ?
Ca2 Ca1 4.013(2) 10_454 ?
Ca3 Bi3 3.1930(16) 3_545 ?
Ca3 Bi3 3.1930(16) 8 ?
Ca3 Bi2 3.3110(16) 20_656 ?
Ca3 Bi2 3.3110(16) 23_666 ?
Ca3 Bi1 3.3961(3) 25 ?
Ca3 Bi1 3.3961(3) 20_656 ?
Ca3 Ca4 3.7583(19) . ?
Ca3 Dy4 3.7584(19) 6 ?
Ca3 Ca4 3.7584(19) 6 ?
Ca3 Ca2 3.859(2) 23_666 ?
Ca3 Dy2 3.859(2) 23_666 ?
Ca4 Bi2 3.2192(19) . ?
Ca4 Bi1 3.2301(19) 20_656 ?
Ca4 Bi3 3.2754(19) 5 ?
Ca4 Bi3 3.3047(19) 8 ?
Ca4 Bi2 3.458(2) 20_656 ?
Ca4 Ca1 3.661(3) 8 ?
Ca4 Dy1 3.661(3) 8 ?
Ca4 Bi3 3.819(2) . ?
Ca4 Dy2 3.881(3) 14_554 ?
Ca4 Ca2 3.881(3) 14_554 ?
Mn1 Bi2 2.8269(4) 3_545 ?
Mn1 Bi2 2.8269(4) 25 ?
Mn1 Bi2 2.8269(4) 12_454 ?
Mn1 Bi2 2.8269(4) 18_556 ?
Mn1 Ca2 3.6361(19) 8 ?
Mn1 Ca2 3.6361(19) 22_556 ?
Mn1 Ca2 3.6361(19) 29 ?
Mn1 Ca2 3.6361(19) 15_444 ?
Bi1 Dy4 3.2302(19) 27_565 ?
Bi1 Ca4 3.2302(19) 27_565 ?
Bi1 Dy4 3.2302(19) 30 ?
Bi1 Ca4 3.2302(19) 30 ?
Bi1 Dy1 3.2805(14) 8 ?
Bi1 Ca1 3.2805(14) 8 ?
Bi1 Ca1 3.2805(14) 10_454 ?
Bi1 Dy1 3.2805(14) 10_454 ?
Bi1 Bi4 3.3307(5) . ?
Bi1 Dy2 3.359(2) 15_444 ?
Bi1 Ca2 3.359(2) 15_444 ?
Bi2 Mn1 2.8269(4) 25 ?
Bi2 Dy2 3.198(2) 5 ?
Bi2 Ca2 3.198(2) 5 ?
Bi2 Ca1 3.2269(14) 8 ?
Bi2 Dy1 3.2269(14) 8 ?
Bi2 Ca1 3.2636(14) 4_554 ?
Bi2 Dy1 3.2636(14) 4_554 ?
Bi2 Dy3 3.3111(16) 27_565 ?
Bi2 Ca3 3.3111(16) 27_565 ?
Bi2 Dy4 3.458(2) 27_565 ?
Bi3 Dy3 3.1930(16) 4_554 ?
Bi3 Ca3 3.1930(16) 4_554 ?
Bi3 Dy2 3.229(2) 10_454 ?
Bi3 Ca2 3.229(2) 10_454 ?
Bi3 Dy1 3.2666(14) 8 ?
Bi3 Ca1 3.2666(14) 8 ?
Bi3 Dy4 3.2754(19) 5 ?
Bi3 Ca4 3.2754(19) 5 ?
Bi3 Dy4 3.3047(19) 8 ?
Bi3 Ca4 3.3047(19) 8 ?
Bi4 Dy1 3.2441(14) 15_444 ?
Bi4 Ca1 3.2441(14) 15_444 ?
Bi4 Dy1 3.2441(14) 10_454 ?
Bi4 Ca1 3.2441(14) 10_454 ?
Bi4 Dy1 3.2441(14) 8 ?
Bi4 Ca1 3.2441(14) 8 ?
Bi4 Bi1 3.3308(5) 10_454 ?
Bi4 Dy2 3.500(2) 15_444 ?
Bi4 Dy2 3.500(2) 10_454 ?

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
Bi2 Ca1 Bi4 151.32(5) 8 . ?
Bi2 Ca1 Bi2 89.05(3) 8 3_545 ?
Bi4 Ca1 Bi2 95.02(4) . 3_545 ?
Bi2 Ca1 Bi3 115.74(4) 8 8 ?
Bi4 Ca1 Bi3 92.76(3) . 8 ?
Bi2 Ca1 Bi3 88.77(4) 3_545 8 ?
Bi2 Ca1 Bi3 90.00(4) 8 . ?
Bi4 Ca1 Bi3 92.67(4) . . ?
Bi2 Ca1 Bi3 165.66(5) 3_545 . ?
Bi3 Ca1 Bi3 78.78(3) 8 . ?
Bi2 Ca1 Bi1 90.13(3) 8 10_454 ?
Bi4 Ca1 Bi1 61.39(3) . 10_454 ?
Bi2 Ca1 Bi1 92.38(3) 3_545 10_454 ?
Bi3 Ca1 Bi1 154.13(5) 8 10_454 ?
Bi3 Ca1 Bi1 101.93(4) . 10_454 ?
Bi2 Ca1 Dy4 55.29(4) 8 8 ?
Bi4 Ca1 Dy4 144.76(5) . 8 ?
Bi2 Ca1 Dy4 111.90(5) 3_545 8 ?
Bi3 Ca1 Dy4 66.62(4) 8 8 ?
Bi3 Ca1 Dy4 56.60(4) . 8 ?
Bi1 Ca1 Dy4 135.43(5) 10_454 8 ?
Bi2 Ca1 Ca4 55.29(4) 8 8 ?
Bi4 Ca1 Ca4 144.76(5) . 8 ?
Bi2 Ca1 Ca4 111.90(5) 3_545 8 ?
Bi3 Ca1 Ca4 66.62(4) 8 8 ?
Bi3 Ca1 Ca4 56.60(4) . 8 ?
Bi1 Ca1 Ca4 135.43(5) 10_454 8 ?
Dy4 Ca1 Ca4 0.0 8 8 ?
Bi2 Ca1 Ca1 142.36(4) 8 8 ?
Bi4 Ca1 Ca1 53.43(2) . 8 ?
Bi2 Ca1 Ca1 123.37(5) 3_545 8 ?
Bi3 Ca1 Ca1 53.81(3) 8 8 ?
Bi3 Ca1 Ca1 53.69(3) . 8 ?
Bi1 Ca1 Ca1 105.47(4) 10_454 8 ?
Dy4 Ca1 Ca1 91.93(4) 8 8 ?
Ca4 Ca1 Ca1 91.93(4) 8 8 ?
Bi2 Ca1 Dy1 142.36(4) 8 8 ?
Bi4 Ca1 Dy1 53.43(2) . 8 ?
Bi2 Ca1 Dy1 123.37(5) 3_545 8 ?
Bi3 Ca1 Dy1 53.81(3) 8 8 ?
Bi3 Ca1 Dy1 53.69(3) . 8 ?
Bi1 Ca1 Dy1 105.47(4) 10_454 8 ?
Dy4 Ca1 Dy1 91.93(4) 8 8 ?
Ca4 Ca1 Dy1 91.93(4) 8 8 ?
Ca1 Ca1 Dy1 0.00(5) 8 8 ?
Bi2 Ca1 Dy3 54.75(2) 8 18_556 ?
Bi4 Ca1 Dy3 105.71(4) . 18_556 ?
Bi2 Ca1 Dy3 54.55(2) 3_545 18_556 ?
Bi3 Ca1 Dy3 139.50(5) 8 18_556 ?
Bi3 Ca1 Dy3 134.20(4) . 18_556 ?
Bi1 Ca1 Dy3 56.02(3) 10_454 18_556 ?
Dy4 Ca1 Dy3 108.35(5) 8 18_556 ?
Ca4 Ca1 Dy3 108.35(5) 8 18_556 ?
Ca1 Ca1 Dy3 158.96(3) 8 18_556 ?
Dy1 Ca1 Dy3 158.96(3) 8 18_556 ?
Bi2 Ca1 Ca3 54.75(2) 8 18_556 ?
Bi4 Ca1 Ca3 105.71(4) . 18_556 ?
Bi2 Ca1 Ca3 54.55(2) 3_545 18_556 ?
Bi3 Ca1 Ca3 139.50(5) 8 18_556 ?
Bi3 Ca1 Ca3 134.20(4) . 18_556 ?
Bi1 Ca1 Ca3 56.02(3) 10_454 18_556 ?
Dy4 Ca1 Ca3 108.35(5) 8 18_556 ?
Ca4 Ca1 Ca3 108.35(5) 8 18_556 ?
Ca1 Ca1 Ca3 158.96(3) 8 18_556 ?
Dy1 Ca1 Ca3 158.96(3) 8 18_556 ?
Dy3 Ca1 Ca3 0.0 18_556 18_556 ?
Bi2 Ca2 Bi3 164.46(7) 5 10_454 ?
Bi2 Ca2 Bi3 90.16(5) 5 26 ?
Bi3 Ca2 Bi3 98.84(5) 10_454 26 ?
Bi2 Ca2 Bi1 92.11(5) 5 . ?
Bi3 Ca2 Bi1 101.16(5) 10_454 . ?
Bi3 Ca2 Bi1 85.48(5) 26 . ?
Bi2 Ca2 Bi4 91.41(5) 5 . ?
Bi3 Ca2 Bi4 88.83(5) 10_454 . ?
Bi3 Ca2 Bi4 143.54(6) 26 . ?
Bi1 Ca2 Bi4 58.06(3) . . ?
Bi2 Ca2 Mn1 48.34(3) 5 29_554 ?
Bi3 Ca2 Mn1 116.68(6) 10_454 29_554 ?
Bi3 Ca2 Mn1 103.94(5) 26 29_554 ?
Bi1 Ca2 Mn1 138.46(6) . 29_554 ?
Bi4 Ca2 Mn1 104.14(5) . 29_554 ?
Bi2 Ca2 Dy3 55.00(4) 5 27_565 ?
Bi3 Ca2 Dy3 140.03(6) 10_454 27_565 ?
Bi3 Ca2 Dy3 52.06(4) 26 27_565 ?
Bi1 Ca2 Dy3 55.61(3) . 27_565 ?
Bi4 Ca2 Dy3 100.93(5) . 27_565 ?
Mn1 Ca2 Dy3 98.51(5) 29_554 27_565 ?
Bi2 Ca2 Ca3 55.00(4) 5 27_565 ?
Bi3 Ca2 Ca3 140.03(6) 10_454 27_565 ?
Bi3 Ca2 Ca3 52.06(4) 26 27_565 ?
Bi1 Ca2 Ca3 55.61(3) . 27_565 ?
Bi4 Ca2 Ca3 100.93(5) . 27_565 ?
Mn1 Ca2 Ca3 98.51(5) 29_554 27_565 ?
Dy3 Ca2 Ca3 0.0 27_565 27_565 ?
Bi2 Ca2 Bi2 85.26(4) 5 14_454 ?
Bi3 Ca2 Bi2 79.43(4) 10_454 14_454 ?
Bi3 Ca2 Bi2 135.42(6) 26 14_454 ?
Bi1 Ca2 Bi2 138.91(6) . 14_454 ?
Bi4 Ca2 Bi2 80.98(4) . 14_454 ?
Mn1 Ca2 Bi2 44.06(2) 29_554 14_454 ?
Dy3 Ca2 Bi2 140.15(6) 27_565 14_454 ?
Ca3 Ca2 Bi2 140.15(6) 27_565 14_454 ?
Bi2 Ca2 Dy4 113.15(6) 5 14_454 ?
Bi3 Ca2 Dy4 53.92(4) 10_454 14_454 ?
Bi3 Ca2 Dy4 93.87(5) 26 14_454 ?
Bi1 Ca2 Dy4 154.74(7) . 14_454 ?
Bi4 Ca2 Dy4 118.66(6) . 14_454 ?
Mn1 Ca2 Dy4 66.16(4) 29_554 14_454 ?
Dy3 Ca2 Dy4 139.67(6) 27_565 14_454 ?
Ca3 Ca2 Dy4 139.67(6) 27_565 14_454 ?
Bi2 Ca2 Dy4 49.03(4) 14_454 14_454 ?
Bi2 Ca2 Ca4 113.15(6) 5 14_454 ?
Bi3 Ca2 Ca4 53.92(4) 10_454 14_454 ?
Bi3 Ca2 Ca4 93.87(5) 26 14_454 ?
Bi1 Ca2 Ca4 154.74(7) . 14_454 ?
Bi4 Ca2 Ca4 118.66(6) . 14_454 ?
Mn1 Ca2 Ca4 66.16(4) 29_554 14_454 ?
Dy3 Ca2 Ca4 139.67(6) 27_565 14_454 ?
Ca3 Ca2 Ca4 139.67(6) 27_565 14_454 ?
Bi2 Ca2 Ca4 49.03(4) 14_454 14_454 ?
Dy4 Ca2 Ca4 0.0 14_454 14_454 ?
Bi2 Ca2 Ca1 136.27(6) 5 10_454 ?
Bi3 Ca2 Ca1 52.35(3) 10_454 10_454 ?
Bi3 Ca2 Ca1 108.04(5) 26 10_454 ?
Bi1 Ca2 Ca1 51.92(3) . 10_454 ?
Bi4 Ca2 Ca1 50.60(3) . 10_454 ?
Mn1 Ca2 Ca1 147.40(6) 29_554 10_454 ?
Dy3 Ca2 Ca1 105.89(5) 27_565 10_454 ?
Ca3 Ca2 Ca1 105.89(5) 27_565 10_454 ?
Bi2 Ca2 Ca1 105.53(5) 14_454 10_454 ?
Dy4 Ca2 Ca1 105.09(6) 14_454 10_454 ?
Ca4 Ca2 Ca1 105.09(6) 14_454 10_454 ?
Bi3 Ca3 Bi3 92.32(6) 3_545 8 ?
Bi3 Ca3 Bi2 173.45(2) 3_545 20_656 ?
Bi3 Ca3 Bi2 90.731(10) 8 20_656 ?
Bi3 Ca3 Bi2 90.731(10) 3_545 23_666 ?
Bi3 Ca3 Bi2 173.45(2) 8 23_666 ?
Bi2 Ca3 Bi2 86.83(5) 20_656 23_666 ?
Bi3 Ca3 Bi1 96.43(3) 3_545 25 ?
Bi3 Ca3 Bi1 87.15(2) 8 25 ?
Bi2 Ca3 Bi1 89.50(3) 20_656 25 ?
Bi2 Ca3 Bi1 86.75(3) 23_666 25 ?
Bi3 Ca3 Bi1 87.15(2) 3_545 20_656 ?
Bi3 Ca3 Bi1 96.43(3) 8 20_656 ?
Bi2 Ca3 Bi1 86.75(3) 20_656 20_656 ?
Bi2 Ca3 Bi1 89.50(3) 23_666 20_656 ?
Bi1 Ca3 Bi1 174.84(7) 25 20_656 ?
Bi3 Ca3 Ca4 119.36(5) 3_545 . ?
Bi3 Ca3 Ca4 56.06(3) 8 . ?
Bi2 Ca3 Ca4 58.16(3) 20_656 . ?
Bi2 Ca3 Ca4 126.79(6) 23_666 . ?
Bi1 Ca3 Ca4 126.93(3) 25 . ?
Bi1 Ca3 Ca4 53.39(3) 20_656 . ?
Bi3 Ca3 Dy4 56.06(3) 3_545 6 ?
Bi3 Ca3 Dy4 119.36(5) 8 6 ?
Bi2 Ca3 Dy4 126.79(6) 20_656 6 ?
Bi2 Ca3 Dy4 58.16(3) 23_666 6 ?
Bi1 Ca3 Dy4 53.39(3) 25 6 ?
Bi1 Ca3 Dy4 126.93(3) 20_656 6 ?
Ca4 Ca3 Dy4 174.4 . 6 ?
Bi3 Ca3 Ca4 56.06(3) 3_545 6 ?
Bi3 Ca3 Ca4 119.36(5) 8 6 ?
Bi2 Ca3 Ca4 126.79(6) 20_656 6 ?
Bi2 Ca3 Ca4 58.16(3) 23_666 6 ?
Bi1 Ca3 Ca4 53.39(3) 25 6 ?
Bi1 Ca3 Ca4 126.93(3) 20_656 6 ?
Ca4 Ca3 Ca4 174.37(9) . 6 ?
Dy4 Ca3 Ca4 0.0 6 6 ?
Bi3 Ca3 Ca2 133.87(6) 3_545 23_666 ?
Bi3 Ca3 Ca2 55.53(3) 8 23_666 ?
Bi2 Ca3 Ca2 52.30(3) 20_656 23_666 ?
Bi2 Ca3 Ca2 118.58(6) 23_666 23_666 ?
Bi1 Ca3 Ca2 54.70(3) 25 23_666 ?
Bi1 Ca3 Ca2 124.72(3) 20_656 23_666 ?
Ca4 Ca3 Ca2 72.46(4) . 23_666 ?
Dy4 Ca3 Ca2 108.08(4) 6 23_666 ?
Ca4 Ca3 Ca2 108.08(4) 6 23_666 ?
Bi3 Ca3 Dy2 133.87(6) 3_545 23_666 ?
Bi3 Ca3 Dy2 55.53(3) 8 23_666 ?
Bi2 Ca3 Dy2 52.30(3) 20_656 23_666 ?
Bi2 Ca3 Dy2 118.58(6) 23_666 23_666 ?
Bi1 Ca3 Dy2 54.70(3) 25 23_666 ?
Bi1 Ca3 Dy2 124.72(3) 20_656 23_666 ?
Ca4 Ca3 Dy2 72.46(4) . 23_666 ?
Dy4 Ca3 Dy2 108.08(4) 6 23_666 ?
Ca4 Ca3 Dy2 108.08(4) 6 23_666 ?
Ca2 Ca3 Dy2 0.00(8) 23_666 23_666 ?
Bi2 Ca4 Bi1 168.91(7) . 20_656 ?
Bi2 Ca4 Bi3 89.39(5) . 5 ?
Bi1 Ca4 Bi3 88.62(5) 20_656 5 ?
Bi2 Ca4 Bi3 89.54(5) . 8 ?
Bi1 Ca4 Bi3 97.54(5) 20_656 8 ?
Bi3 Ca4 Bi3 150.44(7) 5 8 ?
Bi2 Ca4 Bi2 84.94(5) . 20_656 ?
Bi1 Ca4 Bi2 87.00(5) 20_656 20_656 ?
Bi3 Ca4 Bi2 122.95(6) 5 20_656 ?
Bi3 Ca4 Bi2 86.36(4) 8 20_656 ?
Bi2 Ca4 Ca1 55.49(4) . 8 ?
Bi1 Ca4 Ca1 135.59(7) 20_656 8 ?
Bi3 Ca4 Ca1 100.43(5) 5 8 ?
Bi3 Ca4 Ca1 55.74(4) 8 8 ?
Bi2 Ca4 Ca1 121.15(6) 20_656 8 ?
Bi2 Ca4 Dy1 55.49(4) . 8 ?
Bi1 Ca4 Dy1 135.59(7) 20_656 8 ?
Bi3 Ca4 Dy1 100.43(5) 5 8 ?
Bi3 Ca4 Dy1 55.74(4) 8 8 ?
Bi2 Ca4 Dy1 121.15(6) 20_656 8 ?
Ca1 Ca4 Dy1 0.00(5) 8 8 ?
Bi2 Ca4 Ca3 122.21(6) . . ?
Bi1 Ca4 Ca3 57.56(3) 20_656 . ?
Bi3 Ca4 Ca3 145.35(6) 5 . ?
Bi3 Ca4 Ca3 53.28(4) 8 . ?
Bi2 Ca4 Ca3 54.43(4) 20_656 . ?
Ca1 Ca4 Ca3 109.02(6) 8 . ?
Dy1 Ca4 Ca3 109.02(6) 8 . ?
Bi2 Ca4 Bi3 102.43(5) . . ?
Bi1 Ca4 Bi3 88.00(5) 20_656 . ?
Bi3 Ca4 Bi3 80.58(4) 5 . ?
Bi3 Ca4 Bi3 70.83(4) 8 . ?
Bi2 Ca4 Bi3 155.77(6) 20_656 . ?
Ca1 Ca4 Bi3 51.73(4) 8 . ?
Dy1 Ca4 Bi3 51.73(4) 8 . ?
Ca3 Ca4 Bi3 103.46(6) . . ?
Bi2 Ca4 Dy2 65.43(4) . 14_554 ?
Bi1 Ca4 Dy2 104.95(6) 20_656 14_554 ?
Bi3 Ca4 Dy2 52.82(4) 5 14_554 ?
Bi3 Ca4 Dy2 148.83(7) 8 14_554 ?
Bi2 Ca4 Dy2 73.75(5) 20_656 14_554 ?
Ca1 Ca4 Dy2 115.16(6) 8 14_554 ?
Dy1 Ca4 Dy2 115.16(6) 8 14_554 ?
Ca3 Ca4 Dy2 124.14(7) . 14_554 ?
Bi3 Ca4 Dy2 130.37(6) . 14_554 ?
Bi2 Ca4 Ca2 65.43(4) . 14_554 ?
Bi1 Ca4 Ca2 104.95(6) 20_656 14_554 ?
Bi3 Ca4 Ca2 52.82(4) 5 14_554 ?
Bi3 Ca4 Ca2 148.83(7) 8 14_554 ?
Bi2 Ca4 Ca2 73.75(5) 20_656 14_554 ?
Ca1 Ca4 Ca2 115.16(6) 8 14_554 ?
Dy1 Ca4 Ca2 115.16(6) 8 14_554 ?
Ca3 Ca4 Ca2 124.14(7) . 14_554 ?
Bi3 Ca4 Ca2 130.37(6) . 14_554 ?
Dy2 Ca4 Ca2 0.0 14_554 14_554 ?
Bi2 Mn1 Bi2 105.886(8) 3_545 25 ?
Bi2 Mn1 Bi2 116.908(16) 3_545 12_454 ?
Bi2 Mn1 Bi2 105.886(7) 25 12_454 ?
Bi2 Mn1 Bi2 105.886(7) 3_545 18_556 ?
Bi2 Mn1 Bi2 116.908(16) 25 18_556 ?
Bi2 Mn1 Bi2 105.886(7) 12_454 18_556 ?
Bi2 Mn1 Ca2 57.70(3) 3_545 8 ?
Bi2 Mn1 Ca2 156.60(3) 25 8 ?
Bi2 Mn1 Ca2 72.51(3) 12_454 8 ?
Bi2 Mn1 Ca2 85.24(3) 18_556 8 ?
Bi2 Mn1 Ca2 156.60(3) 3_545 22_556 ?
Bi2 Mn1 Ca2 72.51(3) 25 22_556 ?
Bi2 Mn1 Ca2 85.24(3) 12_454 22_556 ?
Bi2 Mn1 Ca2 57.70(3) 18_556 22_556 ?
Ca2 Mn1 Ca2 129.53(4) 8 22_556 ?
Bi2 Mn1 Ca2 85.24(3) 3_545 29 ?
Bi2 Mn1 Ca2 57.70(3) 25 29 ?
Bi2 Mn1 Ca2 156.60(3) 12_454 29 ?
Bi2 Mn1 Ca2 72.51(3) 18_556 29 ?
Ca2 Mn1 Ca2 129.53(4) 8 29 ?
Ca2 Mn1 Ca2 74.16(6) 22_556 29 ?
Bi2 Mn1 Ca2 72.51(3) 3_545 15_444 ?
Bi2 Mn1 Ca2 85.24(3) 25 15_444 ?
Bi2 Mn1 Ca2 57.70(3) 12_454 15_444 ?
Bi2 Mn1 Ca2 156.60(3) 18_556 15_444 ?
Ca2 Mn1 Ca2 74.16(6) 8 15_444 ?
Ca2 Mn1 Ca2 129.53(4) 22_556 15_444 ?
Ca2 Mn1 Ca2 129.53(4) 29 15_444 ?
Dy4 Bi1 Ca4 0.0 27_565 27_565 ?
Dy4 Bi1 Dy4 81.30(7) 27_565 30 ?
Ca4 Bi1 Dy4 81.30(7) 27_565 30 ?
Dy4 Bi1 Ca4 81.3 27_565 30 ?
Ca4 Bi1 Ca4 81.30(7) 27_565 30 ?
Dy4 Bi1 Ca4 0.0 30 30 ?
Dy4 Bi1 Dy1 88.85(4) 27_565 8 ?
Ca4 Bi1 Dy1 88.85(4) 27_565 8 ?
Dy4 Bi1 Dy1 143.80(4) 30 8 ?
Ca4 Bi1 Dy1 143.80(4) 30 8 ?
Dy4 Bi1 Ca1 88.85(4) 27_565 8 ?
Ca4 Bi1 Ca1 88.85(4) 27_565 8 ?
Dy4 Bi1 Ca1 143.80(4) 30 8 ?
Ca4 Bi1 Ca1 143.80(4) 30 8 ?
Dy1 Bi1 Ca1 0.0 8 8 ?
Dy4 Bi1 Ca1 143.80(4) 27_565 10_454 ?
Ca4 Bi1 Ca1 143.80(4) 27_565 10_454 ?
Dy4 Bi1 Ca1 88.85(4) 30 10_454 ?
Ca4 Bi1 Ca1 88.85(4) 30 10_454 ?
Dy1 Bi1 Ca1 117.5 8 10_454 ?
Ca1 Bi1 Ca1 117.53(5) 8 10_454 ?
Dy4 Bi1 Dy1 143.80(4) 27_565 10_454 ?
Ca4 Bi1 Dy1 143.80(4) 27_565 10_454 ?
Dy4 Bi1 Dy1 88.85(4) 30 10_454 ?
Ca4 Bi1 Dy1 88.85(4) 30 10_454 ?
Dy1 Bi1 Dy1 117.53(5) 8 10_454 ?
Ca1 Bi1 Dy1 117.53(5) 8 10_454 ?
Ca1 Bi1 Dy1 0.000(18) 10_454 10_454 ?
Dy4 Bi1 Bi4 139.35(4) 27_565 . ?
Ca4 Bi1 Bi4 139.35(4) 27_565 . ?
Dy4 Bi1 Bi4 139.35(4) 30 . ?
Ca4 Bi1 Bi4 139.35(4) 30 . ?
Dy1 Bi1 Bi4 58.77(2) 8 . ?
Ca1 Bi1 Bi4 58.77(2) 8 . ?
Ca1 Bi1 Bi4 58.77(2) 10_454 . ?
Dy1 Bi1 Bi4 58.77(2) 10_454 . ?
Dy4 Bi1 Dy2 86.27(5) 27_565 15_444 ?
Ca4 Bi1 Dy2 86.27(5) 27_565 15_444 ?
Dy4 Bi1 Dy2 138.74(5) 30 15_444 ?
Ca4 Bi1 Dy2 138.74(5) 30 15_444 ?
Dy1 Bi1 Dy2 74.38(4) 8 15_444 ?
Ca1 Bi1 Dy2 74.38(4) 8 15_444 ?
Ca1 Bi1 Dy2 78.47(4) 10_454 15_444 ?
Dy1 Bi1 Dy2 78.47(4) 10_454 15_444 ?
Bi4 Bi1 Dy2 63.10(3) . 15_444 ?
Dy4 Bi1 Ca2 86.27(5) 27_565 15_444 ?
Ca4 Bi1 Ca2 86.27(5) 27_565 15_444 ?
Dy4 Bi1 Ca2 138.74(5) 30 15_444 ?
Ca4 Bi1 Ca2 138.74(5) 30 15_444 ?
Dy1 Bi1 Ca2 74.38(4) 8 15_444 ?
Ca1 Bi1 Ca2 74.38(4) 8 15_444 ?
Ca1 Bi1 Ca2 78.47(4) 10_454 15_444 ?
Dy1 Bi1 Ca2 78.47(4) 10_454 15_444 ?
Bi4 Bi1 Ca2 63.10(3) . 15_444 ?
Dy2 Bi1 Ca2 0.0 15_444 15_444 ?
Dy4 Bi1 Ca2 138.74(5) 27_565 . ?
Ca4 Bi1 Ca2 138.74(5) 27_565 . ?
Dy4 Bi1 Ca2 86.26(5) 30 . ?
Ca4 Bi1 Ca2 86.26(5) 30 . ?
Dy1 Bi1 Ca2 78.47(4) 8 . ?
Ca1 Bi1 Ca2 78.47(4) 8 . ?
Ca1 Bi1 Ca2 74.38(4) 10_454 . ?
Dy1 Bi1 Ca2 74.38(4) 10_454 . ?
Bi4 Bi1 Ca2 63.10(3) . . ?
Dy2 Bi1 Ca2 126.2 15_444 . ?
Ca2 Bi1 Ca2 126.20(7) 15_444 . ?
Mn1 Bi2 Dy2 73.95(4) 25 5 ?
Mn1 Bi2 Ca2 73.95(4) 25 5 ?
Dy2 Bi2 Ca2 0.0 5 5 ?
Mn1 Bi2 Ca4 85.33(4) 25 . ?
Dy2 Bi2 Ca4 141.27(5) 5 . ?
Ca2 Bi2 Ca4 141.27(5) 5 . ?
Mn1 Bi2 Ca1 137.48(3) 25 8 ?
Dy2 Bi2 Ca1 144.90(4) 5 8 ?
Ca2 Bi2 Ca1 144.90(4) 5 8 ?
Ca4 Bi2 Ca1 69.22(5) . 8 ?
Mn1 Bi2 Dy1 137.48(3) 25 8 ?
Dy2 Bi2 Dy1 144.90(4) 5 8 ?
Ca2 Bi2 Dy1 144.90(4) 5 8 ?
Ca4 Bi2 Dy1 69.22(5) . 8 ?
Ca1 Bi2 Dy1 0.00(5) 8 8 ?
Mn1 Bi2 Ca1 130.03(3) 25 4_554 ?
Dy2 Bi2 Ca1 81.06(4) 5 4_554 ?
Ca2 Bi2 Ca1 81.06(4) 5 4_554 ?
Ca4 Bi2 Ca1 88.30(4) . 4_554 ?
Ca1 Bi2 Ca1 84.11(4) 8 4_554 ?
Dy1 Bi2 Ca1 84.1 8 4_554 ?
Mn1 Bi2 Dy1 130.03(3) 25 4_554 ?
Dy2 Bi2 Dy1 81.06(4) 5 4_554 ?
Ca2 Bi2 Dy1 81.06(4) 5 4_554 ?
Ca4 Bi2 Dy1 88.30(4) . 4_554 ?
Ca1 Bi2 Dy1 84.11(4) 8 4_554 ?
Dy1 Bi2 Dy1 84.11(4) 8 4_554 ?
Ca1 Bi2 Dy1 0.00(7) 4_554 4_554 ?
Mn1 Bi2 Dy3 135.34(3) 25 27_565 ?
Dy2 Bi2 Dy3 72.70(4) 5 27_565 ?
Ca2 Bi2 Dy3 72.70(4) 5 27_565 ?
Ca4 Bi2 Dy3 138.41(5) . 27_565 ?
Ca1 Bi2 Dy3 72.50(3) 8 27_565 ?
Dy1 Bi2 Dy3 72.50(3) 8 27_565 ?
Ca1 Bi2 Dy3 72.04(3) 4_554 27_565 ?
Dy1 Bi2 Dy3 72.04(3) 4_554 27_565 ?
Mn1 Bi2 Ca3 135.34(3) 25 27_565 ?
Dy2 Bi2 Ca3 72.70(4) 5 27_565 ?
Ca2 Bi2 Ca3 72.70(4) 5 27_565 ?
Ca4 Bi2 Ca3 138.41(5) . 27_565 ?
Ca1 Bi2 Ca3 72.50(3) 8 27_565 ?
Dy1 Bi2 Ca3 72.50(3) 8 27_565 ?
Ca1 Bi2 Ca3 72.04(3) 4_554 27_565 ?
Dy1 Bi2 Ca3 72.04(3) 4_554 27_565 ?
Dy3 Bi2 Ca3 0.0 27_565 27_565 ?
Mn1 Bi2 Dy4 80.95(3) 25 27_565 ?
Dy2 Bi2 Dy4 85.05(5) 5 27_565 ?
Ca2 Bi2 Dy4 85.05(5) 5 27_565 ?
Ca4 Bi2 Dy4 124.1 . 27_565 ?
Ca1 Bi2 Dy4 85.88(4) 8 27_565 ?
Dy1 Bi2 Dy4 85.88(4) 8 27_565 ?
Ca1 Bi2 Dy4 139.40(4) 4_554 27_565 ?
Dy1 Bi2 Dy4 139.40(4) 4_554 27_565 ?
Dy3 Bi2 Dy4 67.41(4) 27_565 27_565 ?
Ca3 Bi2 Dy4 67.41(4) 27_565 27_565 ?
Dy3 Bi3 Ca3 0.0 4_554 4_554 ?
Dy3 Bi3 Dy2 139.96(4) 4_554 10_454 ?
Ca3 Bi3 Dy2 139.96(4) 4_554 10_454 ?
Dy3 Bi3 Ca2 139.96(4) 4_554 10_454 ?
Ca3 Bi3 Ca2 139.96(4) 4_554 10_454 ?
Dy2 Bi3 Ca2 0.0 10_454 10_454 ?
Dy3 Bi3 Dy1 124.97(4) 4_554 8 ?
Ca3 Bi3 Dy1 124.97(4) 4_554 8 ?
Dy2 Bi3 Dy1 77.61(4) 10_454 8 ?
Ca2 Bi3 Dy1 77.61(4) 10_454 8 ?
Dy3 Bi3 Ca1 124.97(4) 4_554 8 ?
Ca3 Bi3 Ca1 124.97(4) 4_554 8 ?
Dy2 Bi3 Ca1 77.61(4) 10_454 8 ?
Ca2 Bi3 Ca1 77.61(4) 10_454 8 ?
Dy1 Bi3 Ca1 0.0 8 8 ?
Dy3 Bi3 Ca1 138.31(3) 4_554 . ?
Ca3 Bi3 Ca1 138.31(3) 4_554 . ?
Dy2 Bi3 Ca1 76.25(4) 10_454 . ?
Ca2 Bi3 Ca1 76.25(4) 10_454 . ?
Dy1 Bi3 Ca1 72.5 8 . ?
Ca1 Bi3 Ca1 72.50(4) 8 . ?
Dy3 Bi3 Dy4 75.32(4) 4_554 5 ?
Ca3 Bi3 Dy4 75.32(4) 4_554 5 ?
Dy2 Bi3 Dy4 73.26(5) 10_454 5 ?
Ca2 Bi3 Dy4 73.26(5) 10_454 5 ?
Dy1 Bi3 Dy4 87.30(4) 8 5 ?
Ca1 Bi3 Dy4 87.30(4) 8 5 ?
Ca1 Bi3 Dy4 146.37(4) . 5 ?
Dy3 Bi3 Ca4 75.32(4) 4_554 5 ?
Ca3 Bi3 Ca4 75.32(4) 4_554 5 ?
Dy2 Bi3 Ca4 73.26(5) 10_454 5 ?
Ca2 Bi3 Ca4 73.26(5) 10_454 5 ?
Dy1 Bi3 Ca4 87.30(4) 8 5 ?
Ca1 Bi3 Ca4 87.30(4) 8 5 ?
Ca1 Bi3 Ca4 146.37(4) . 5 ?
Dy4 Bi3 Ca4 0.0 5 5 ?
Dy3 Bi3 Dy4 70.65(4) 4_554 8 ?
Ca3 Bi3 Dy4 70.65(4) 4_554 8 ?
Dy2 Bi3 Dy4 137.22(5) 10_454 8 ?
Ca2 Bi3 Dy4 137.22(5) 10_454 8 ?
Dy1 Bi3 Dy4 110.94(4) 8 8 ?
Ca1 Bi3 Dy4 110.94(4) 8 8 ?
Ca1 Bi3 Dy4 67.66(4) . 8 ?
Dy4 Bi3 Dy4 145.94(5) 5 8 ?
Ca4 Bi3 Dy4 145.94(5) 5 8 ?
Dy3 Bi3 Ca4 70.65(4) 4_554 8 ?
Ca3 Bi3 Ca4 70.65(4) 4_554 8 ?
Dy2 Bi3 Ca4 137.22(5) 10_454 8 ?
Ca2 Bi3 Ca4 137.22(5) 10_454 8 ?
Dy1 Bi3 Ca4 110.94(4) 8 8 ?
Ca1 Bi3 Ca4 110.94(4) 8 8 ?
Ca1 Bi3 Ca4 67.66(4) . 8 ?
Dy4 Bi3 Ca4 145.9 5 8 ?
Ca4 Bi3 Ca4 145.94(5) 5 8 ?
Dy4 Bi3 Ca4 0.0 8 8 ?
Ca1 Bi4 Dy1 119.7 . 15_444 ?
Ca1 Bi4 Ca1 119.69(5) . 15_444 ?
Dy1 Bi4 Ca1 0.0 15_444 15_444 ?
Ca1 Bi4 Dy1 142.6 . 10_454 ?
Dy1 Bi4 Dy1 73.15(5) 15_444 10_454 ?
Ca1 Bi4 Dy1 73.15(5) 15_444 10_454 ?
Ca1 Bi4 Ca1 142.62(5) . 10_454 ?
Dy1 Bi4 Ca1 73.1 15_444 10_454 ?
Ca1 Bi4 Ca1 73.15(5) 15_444 10_454 ?
Dy1 Bi4 Ca1 0.0 10_454 10_454 ?
Ca1 Bi4 Dy1 73.1 . 8 ?
Dy1 Bi4 Dy1 142.62(5) 15_444 8 ?
Ca1 Bi4 Dy1 142.62(5) 15_444 8 ?
Dy1 Bi4 Dy1 119.69(5) 10_454 8 ?
Ca1 Bi4 Dy1 119.69(5) 10_454 8 ?
Ca1 Bi4 Ca1 73.15(5) . 8 ?
Dy1 Bi4 Ca1 142.6 15_444 8 ?
Ca1 Bi4 Ca1 142.62(5) 15_444 8 ?
Dy1 Bi4 Ca1 119.7 10_454 8 ?
Ca1 Bi4 Ca1 119.69(5) 10_454 8 ?
Dy1 Bi4 Ca1 0.0 8 8 ?
Ca1 Bi4 Bi1 120.16(2) . . ?
Dy1 Bi4 Bi1 120.16(2) 15_444 . ?
Ca1 Bi4 Bi1 120.16(2) 15_444 . ?
Dy1 Bi4 Bi1 59.84(2) 10_454 . ?
Ca1 Bi4 Bi1 59.84(2) 10_454 . ?
Dy1 Bi4 Bi1 59.84(2) 8 . ?
Ca1 Bi4 Bi1 59.84(2) 8 . ?
Ca1 Bi4 Bi1 59.84(2) . 10_454 ?
Dy1 Bi4 Bi1 59.84(2) 15_444 10_454 ?
Ca1 Bi4 Bi1 59.84(2) 15_444 10_454 ?
Dy1 Bi4 Bi1 120.16(2) 10_454 10_454 ?
Ca1 Bi4 Bi1 120.16(2) 10_454 10_454 ?
Dy1 Bi4 Bi1 120.16(2) 8 10_454 ?
Ca1 Bi4 Bi1 120.16(2) 8 10_454 ?
Bi1 Bi4 Bi1 180.0 . 10_454 ?
Ca1 Bi4 Dy2 74.14(4) . 15_444 ?
Dy1 Bi4 Dy2 142.48(4) 15_444 15_444 ?
Ca1 Bi4 Dy2 142.48(4) 15_444 15_444 ?
Dy1 Bi4 Dy2 76.92(4) 10_454 15_444 ?
Ca1 Bi4 Dy2 76.92(4) 10_454 15_444 ?
Dy1 Bi4 Dy2 72.93(4) 8 15_444 ?
Ca1 Bi4 Dy2 72.93(4) 8 15_444 ?
Bi1 Bi4 Dy2 58.84(3) . 15_444 ?
Bi1 Bi4 Dy2 121.16(3) 10_454 15_444 ?
Ca1 Bi4 Dy2 72.93(4) . 10_454 ?
Dy1 Bi4 Dy2 76.92(4) 15_444 10_454 ?
Ca1 Bi4 Dy2 76.92(4) 15_444 10_454 ?
Dy1 Bi4 Dy2 142.48(4) 10_454 10_454 ?
Ca1 Bi4 Dy2 142.48(4) 10_454 10_454 ?
Dy1 Bi4 Dy2 74.14(4) 8 10_454 ?
Ca1 Bi4 Dy2 74.14(4) 8 10_454 ?
Bi1 Bi4 Dy2 121.16(3) . 10_454 ?
Bi1 Bi4 Dy2 58.84(3) 10_454 10_454 ?
Dy2 Bi4 Dy2 138.67(6) 15_444 10_454 ?

_refine_diff_density_max         3.973
_refine_diff_density_min         -2.821
_refine_diff_density_rms         0.493

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx_CCDC8
_database_code_depnum_ccdc_archive 'CCDC 1577803'
_audit_update_record             
;
2017-10-02 deposited with the CCDC.
2017-11-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Bi11 Ca13.36 Ho0.64 Mn'
_chemical_formula_weight         2994.43

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ho Ho -0.2175 4.6783 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           142
_space_group_name_H-M_alt        'I 41/a c d'
_space_group_name_Hall           '-I 4bd 2c'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+1/4, x+3/4, z+1/4'
'y+1/4, -x+1/4, z+3/4'
'-x+1/2, y, -z'
'x, -y, -z+1/2'
'y+1/4, x+3/4, -z+3/4'
'-y+1/4, -x+1/4, -z+1/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+3/4, x+5/4, z+3/4'
'y+3/4, -x+3/4, z+5/4'
'-x+1, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1'
'y+3/4, x+5/4, -z+5/4'
'-y+3/4, -x+3/4, -z+3/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-1/4, -x-3/4, -z-1/4'
'-y-1/4, x-1/4, -z-3/4'
'x-1/2, -y, z'
'-x, y, z-1/2'
'-y-1/4, -x-3/4, z-3/4'
'y-1/4, x-1/4, z-1/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y+1/4, -x-1/4, -z+1/4'
'-y+1/4, x+1/4, -z-1/4'
'x, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z'
'-y+1/4, -x-1/4, z-1/4'
'y+1/4, x+1/4, z+1/4'

_cell_length_a                   17.0029(12)
_cell_length_b                   17.0029(12)
_cell_length_c                   22.5146(17)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6508.9(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    2247
_cell_measurement_theta_min      3.62
_cell_measurement_theta_max      29.35

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    6.111
_exptl_crystal_F_000             9984
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    63.235
_shelx_estimated_absorpt_T_min   0.055
_shelx_estimated_absorpt_T_max   0.096
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2683
_exptl_absorpt_correction_T_max  0.4322
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19516
_diffrn_reflns_av_unetI/netI     0.0468
_diffrn_reflns_av_R_equivalents  0.0700
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.396
_diffrn_reflns_theta_max         29.753
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2327
_reflns_number_gt                1900
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0181P)²+73.2074P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0000114(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2327
_refine_ls_number_parameters     66
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0328
_refine_ls_wR_factor_ref         0.0694
_refine_ls_wR_factor_gt          0.0657
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_restrained_S_all      1.077
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ca1 Ca 0.04043(8) 0.07392(8) 0.17117(6) 0.0132(5) Uani 0.896(3) 1 d . . P . .
Ho1 Ho 0.04043(8) 0.07392(8) 0.17117(6) 0.0132(5) Uani 0.104(3) 1 d . . P . .
Ca2 Ca 0.02357(11) 0.37672(11) 0.00387(9) 0.0169(7) Uani 0.988(3) 1 d . . P . .
Ho2 Ho 0.02357(11) 0.37672(11) 0.00387(9) 0.0169(7) Uani 0.012(3) 1 d . . P . .
Ca3 Ca 0.35266(13) 0.0000 0.2500 0.0120(7) Uani 0.944(4) 2 d S T P . .
Ho3 Ho 0.35266(13) 0.0000 0.2500 0.0120(7) Uani 0.056(4) 2 d S T P . .
Ca4 Ca 0.34114(12) 0.07261(11) 0.09245(8) 0.0173(7) Uani 0.986(3) 1 d . . P . .
Ho4 Ho 0.34114(12) 0.07261(11) 0.09245(8) 0.0173(7) Uani 0.014(3) 1 d . . P . .
Mn1 Mn 0.0000 0.2500 0.3750 0.0131(6) Uani 1 4 d S T P . .
Bi1 Bi 0.13861(2) 0.38861(2) 0.1250 0.01139(11) Uani 1 2 d S T P . .
Bi2 Bi 0.35832(2) 0.25605(2) 0.05947(2) 0.01295(10) Uani 1 1 d . . . . .
Bi3 Bi 0.12990(2) 0.02769(2) 0.04723(2) 0.01374(10) Uani 1 1 d . . . . .
Bi4 Bi 0.0000 0.2500 0.1250 0.01144(15) Uani 1 4 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Ca1 Bi2 3.2274(14) 8 ?
Ca1 Bi4 3.2429(14) . ?
Ca1 Bi2 3.2651(14) 3_545 ?
Ca1 Bi3 3.2689(14) 8 ?
Ca1 Bi3 3.2740(14) . ?
Ca1 Bi1 3.2794(14) 10_454 ?
Ca1 Ho4 3.660(2) 8 ?
Ca1 Ca4 3.660(2) 8 ?
Ca1 Ho3 3.863(2) 18_556 ?
Ca1 Ca3 3.863(2) 18_556 ?
Ca1 Ca1 3.868(3) 8 ?
Ca1 Ho1 3.868(3) 8 ?
Ca2 Bi2 3.2057(19) 5 ?
Ca2 Bi3 3.2256(19) 10_454 ?
Ca2 Bi3 3.3438(19) 26 ?
Ca2 Bi1 3.3622(19) . ?
Ca2 Bi4 3.4986(19) . ?
Ca2 Mn1 3.6362(19) 29_554 ?
Ca2 Ho3 3.8669(19) 27_565 ?
Ca2 Ca3 3.8669(19) 27_565 ?
Ca2 Bi2 3.8762(19) 14_454 ?
Ca2 Ho4 3.882(3) 14_454 ?
Ca2 Ca4 3.882(3) 14_454 ?
Ca2 Ca1 4.010(2) 10_454 ?
Ca3 Bi3 3.1956(15) 3_545 ?
Ca3 Bi3 3.1956(15) 8 ?
Ca3 Bi2 3.3099(16) 20_656 ?
Ca3 Bi2 3.3099(16) 23_666 ?
Ca3 Bi1 3.3955(3) 25 ?
Ca3 Bi1 3.3955(3) 20_656 ?
Ca3 Ho4 3.7609(18) 6 ?
Ca3 Ca4 3.7609(18) 6 ?
Ca3 Ca4 3.7609(18) . ?
Ca3 Ca1 3.863(2) 18_656 ?
Ca3 Ho1 3.863(2) 18_656 ?
Ca4 Bi2 3.2196(19) . ?
Ca4 Bi1 3.2315(19) 20_656 ?
Ca4 Bi3 3.2736(19) 5 ?
Ca4 Bi3 3.3019(19) 8 ?
Ca4 Bi2 3.464(2) 20_656 ?
Ca4 Ca1 3.660(2) 8 ?
Ca4 Ho1 3.660(2) 8 ?
Ca4 Bi3 3.810(2) . ?
Ca4 Ho2 3.882(3) 14_554 ?
Ca4 Ca2 3.882(3) 14_554 ?
Mn1 Bi2 2.8269(4) 3_545 ?
Mn1 Bi2 2.8269(4) 25 ?
Mn1 Bi2 2.8269(4) 12_454 ?
Mn1 Bi2 2.8269(4) 18_556 ?
Mn1 Ca2 3.6363(19) 8 ?
Mn1 Ca2 3.6363(19) 22_556 ?
Mn1 Ca2 3.6363(19) 29 ?
Mn1 Ca2 3.6363(19) 15_444 ?
Bi1 Ho4 3.2315(19) 27_565 ?
Bi1 Ca4 3.2315(19) 27_565 ?
Bi1 Ho4 3.2315(19) 30 ?
Bi1 Ca4 3.2315(19) 30 ?
Bi1 Ho1 3.2794(14) 8 ?
Bi1 Ca1 3.2794(14) 8 ?
Bi1 Ca1 3.2794(14) 10_454 ?
Bi1 Ho1 3.2794(14) 10_454 ?
Bi1 Bi4 3.3330(5) . ?
Bi1 Ho2 3.3621(19) 15_444 ?
Bi1 Ca2 3.3621(19) 15_444 ?
Bi2 Mn1 2.8268(4) 25 ?
Bi2 Ho2 3.2057(19) 5 ?
Bi2 Ca2 3.2057(19) 5 ?
Bi2 Ca1 3.2275(14) 8 ?
Bi2 Ho1 3.2275(14) 8 ?
Bi2 Ca1 3.2652(14) 4_554 ?
Bi2 Ho1 3.2652(14) 4_554 ?
Bi2 Ho3 3.3100(16) 27_565 ?
Bi2 Ca3 3.3100(16) 27_565 ?
Bi2 Ho4 3.463(2) 27_565 ?
Bi3 Ho3 3.1956(15) 4_554 ?
Bi3 Ca3 3.1956(15) 4_554 ?
Bi3 Ho2 3.2256(19) 10_454 ?
Bi3 Ca2 3.2256(19) 10_454 ?
Bi3 Ho1 3.2689(14) 8 ?
Bi3 Ca1 3.2689(14) 8 ?
Bi3 Ho4 3.2736(19) 5 ?
Bi3 Ca4 3.2736(19) 5 ?
Bi3 Ho4 3.3019(19) 8 ?
Bi3 Ca4 3.3019(19) 8 ?
Bi4 Ho1 3.2428(14) 15_444 ?
Bi4 Ho1 3.2428(14) 10_454 ?
Bi4 Ca1 3.2428(14) 15_444 ?
Bi4 Ca1 3.2428(14) 10_454 ?
Bi4 Ho1 3.2428(14) 8 ?
Bi4 Ca1 3.2428(14) 8 ?
Bi4 Bi1 3.3330(5) 10_454 ?
Bi4 Ho2 3.4986(19) 15_444 ?
Bi4 Ho2 3.4986(19) 10_454 ?

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
Bi2 Ca1 Bi4 151.37(5) 8 . ?
Bi2 Ca1 Bi2 89.07(3) 8 3_545 ?
Bi4 Ca1 Bi2 95.11(4) . 3_545 ?
Bi2 Ca1 Bi3 115.65(4) 8 8 ?
Bi4 Ca1 Bi3 92.79(3) . 8 ?
Bi2 Ca1 Bi3 88.77(3) 3_545 8 ?
Bi2 Ca1 Bi3 89.91(3) 8 . ?
Bi4 Ca1 Bi3 92.69(4) . . ?
Bi2 Ca1 Bi3 165.52(5) 3_545 . ?
Bi3 Ca1 Bi3 78.67(3) 8 . ?
Bi2 Ca1 Bi1 90.11(3) 8 10_454 ?
Bi4 Ca1 Bi1 61.46(3) . 10_454 ?
Bi2 Ca1 Bi1 92.45(3) 3_545 10_454 ?
Bi3 Ca1 Bi1 154.23(5) 8 10_454 ?
Bi3 Ca1 Bi1 101.99(4) . 10_454 ?
Bi2 Ca1 Ho4 55.31(4) 8 8 ?
Bi4 Ca1 Ho4 144.69(5) . 8 ?
Bi2 Ca1 Ho4 111.80(5) 3_545 8 ?
Bi3 Ca1 Ho4 66.45(4) 8 8 ?
Bi3 Ca1 Ho4 56.55(4) . 8 ?
Bi1 Ca1 Ho4 135.49(5) 10_454 8 ?
Bi2 Ca1 Ca4 55.31(4) 8 8 ?
Bi4 Ca1 Ca4 144.69(5) . 8 ?
Bi2 Ca1 Ca4 111.80(5) 3_545 8 ?
Bi3 Ca1 Ca4 66.45(4) 8 8 ?
Bi3 Ca1 Ca4 56.55(4) . 8 ?
Bi1 Ca1 Ca4 135.49(5) 10_454 8 ?
Ho4 Ca1 Ca4 0.0 8 8 ?
Bi2 Ca1 Ho3 54.77(2) 8 18_556 ?
Bi4 Ca1 Ho3 105.81(4) . 18_556 ?
Bi2 Ca1 Ho3 54.56(2) 3_545 18_556 ?
Bi3 Ca1 Ho3 139.47(5) 8 18_556 ?
Bi3 Ca1 Ho3 134.22(4) . 18_556 ?
Bi1 Ca1 Ho3 56.05(3) 10_454 18_556 ?
Ho4 Ca1 Ho3 108.35(5) 8 18_556 ?
Ca4 Ca1 Ho3 108.35(5) 8 18_556 ?
Bi2 Ca1 Ca3 54.77(2) 8 18_556 ?
Bi4 Ca1 Ca3 105.81(4) . 18_556 ?
Bi2 Ca1 Ca3 54.56(2) 3_545 18_556 ?
Bi3 Ca1 Ca3 139.47(5) 8 18_556 ?
Bi3 Ca1 Ca3 134.22(4) . 18_556 ?
Bi1 Ca1 Ca3 56.05(3) 10_454 18_556 ?
Ho4 Ca1 Ca3 108.35(5) 8 18_556 ?
Ca4 Ca1 Ca3 108.35(5) 8 18_556 ?
Ho3 Ca1 Ca3 0.0 18_556 18_556 ?
Bi2 Ca1 Ca1 142.29(4) 8 8 ?
Bi4 Ca1 Ca1 53.39(2) . 8 ?
Bi2 Ca1 Ca1 123.38(5) 3_545 8 ?
Bi3 Ca1 Ca1 53.82(3) 8 8 ?
Bi3 Ca1 Ca1 53.70(3) . 8 ?
Bi1 Ca1 Ca1 105.50(4) 10_454 8 ?
Ho4 Ca1 Ca1 91.88(4) 8 8 ?
Ca4 Ca1 Ca1 91.88(4) 8 8 ?
Ho3 Ca1 Ca1 159.03(3) 18_556 8 ?
Ca3 Ca1 Ca1 159.03(3) 18_556 8 ?
Bi2 Ca1 Ho1 142.29(4) 8 8 ?
Bi4 Ca1 Ho1 53.39(2) . 8 ?
Bi2 Ca1 Ho1 123.38(5) 3_545 8 ?
Bi3 Ca1 Ho1 53.82(3) 8 8 ?
Bi3 Ca1 Ho1 53.70(3) . 8 ?
Bi1 Ca1 Ho1 105.50(4) 10_454 8 ?
Ho4 Ca1 Ho1 91.88(4) 8 8 ?
Ca4 Ca1 Ho1 91.88(4) 8 8 ?
Ho3 Ca1 Ho1 159.03(3) 18_556 8 ?
Ca3 Ca1 Ho1 159.03(3) 18_556 8 ?
Ca1 Ca1 Ho1 0.00(5) 8 8 ?
Bi2 Ca2 Bi3 164.57(7) 5 10_454 ?
Bi2 Ca2 Bi3 89.97(5) 5 26 ?
Bi3 Ca2 Bi3 98.90(5) 10_454 26 ?
Bi2 Ca2 Bi1 92.00(5) 5 . ?
Bi3 Ca2 Bi1 101.24(5) 10_454 . ?
Bi3 Ca2 Bi1 85.32(5) 26 . ?
Bi2 Ca2 Bi4 91.39(5) 5 . ?
Bi3 Ca2 Bi4 88.95(5) 10_454 . ?
Bi3 Ca2 Bi4 143.41(6) 26 . ?
Bi1 Ca2 Bi4 58.09(3) . . ?
Bi2 Ca2 Mn1 48.30(3) 5 29_554 ?
Bi3 Ca2 Mn1 116.80(6) 10_454 29_554 ?
Bi3 Ca2 Mn1 103.88(5) 26 29_554 ?
Bi1 Ca2 Mn1 138.33(6) . 29_554 ?
Bi4 Ca2 Mn1 104.15(5) . 29_554 ?
Bi2 Ca2 Ho3 54.85(4) 5 27_565 ?
Bi3 Ca2 Ho3 140.05(6) 10_454 27_565 ?
Bi3 Ca2 Ho3 52.00(4) 26 27_565 ?
Bi1 Ca2 Ho3 55.50(3) . 27_565 ?
Bi4 Ca2 Ho3 100.81(5) . 27_565 ?
Mn1 Ca2 Ho3 98.37(5) 29_554 27_565 ?
Bi2 Ca2 Ca3 54.85(4) 5 27_565 ?
Bi3 Ca2 Ca3 140.05(6) 10_454 27_565 ?
Bi3 Ca2 Ca3 52.00(4) 26 27_565 ?
Bi1 Ca2 Ca3 55.50(3) . 27_565 ?
Bi4 Ca2 Ca3 100.81(5) . 27_565 ?
Mn1 Ca2 Ca3 98.37(5) 29_554 27_565 ?
Ho3 Ca2 Ca3 0.0 27_565 27_565 ?
Bi2 Ca2 Bi2 85.28(4) 5 14_454 ?
Bi3 Ca2 Bi2 79.53(4) 10_454 14_454 ?
Bi3 Ca2 Bi2 135.43(6) 26 14_454 ?
Bi1 Ca2 Bi2 139.04(6) . 14_454 ?
Bi4 Ca2 Bi2 81.09(4) . 14_454 ?
Mn1 Ca2 Bi2 44.06(2) 29_554 14_454 ?
Ho3 Ca2 Bi2 140.02(6) 27_565 14_454 ?
Ca3 Ca2 Bi2 140.02(6) 27_565 14_454 ?
Bi2 Ca2 Ho4 113.21(6) 5 14_454 ?
Bi3 Ca2 Ho4 53.90(4) 10_454 14_454 ?
Bi3 Ca2 Ho4 93.98(5) 26 14_454 ?
Bi1 Ca2 Ho4 154.79(6) . 14_454 ?
Bi4 Ca2 Ho4 118.73(6) . 14_454 ?
Mn1 Ca2 Ho4 66.27(4) 29_554 14_454 ?
Ho3 Ca2 Ho4 139.72(6) 27_565 14_454 ?
Ca3 Ca2 Ho4 139.72(6) 27_565 14_454 ?
Bi2 Ca2 Ho4 49.04(4) 14_454 14_454 ?
Bi2 Ca2 Ca4 113.21(6) 5 14_454 ?
Bi3 Ca2 Ca4 53.90(4) 10_454 14_454 ?
Bi3 Ca2 Ca4 93.98(5) 26 14_454 ?
Bi1 Ca2 Ca4 154.79(6) . 14_454 ?
Bi4 Ca2 Ca4 118.73(6) . 14_454 ?
Mn1 Ca2 Ca4 66.27(4) 29_554 14_454 ?
Ho3 Ca2 Ca4 139.72(6) 27_565 14_454 ?
Ca3 Ca2 Ca4 139.72(6) 27_565 14_454 ?
Bi2 Ca2 Ca4 49.04(4) 14_454 14_454 ?
Ho4 Ca2 Ca4 0.0 14_454 14_454 ?
Bi2 Ca2 Ca1 136.21(6) 5 10_454 ?
Bi3 Ca2 Ca1 52.46(3) 10_454 10_454 ?
Bi3 Ca2 Ca1 108.02(5) 26 10_454 ?
Bi1 Ca2 Ca1 51.93(3) . 10_454 ?
Bi4 Ca2 Ca1 50.62(3) . 10_454 ?
Mn1 Ca2 Ca1 147.53(6) 29_554 10_454 ?
Ho3 Ca2 Ca1 105.81(5) 27_565 10_454 ?
Ca3 Ca2 Ca1 105.81(5) 27_565 10_454 ?
Bi2 Ca2 Ca1 105.71(5) 14_454 10_454 ?
Ho4 Ca2 Ca1 105.16(6) 14_454 10_454 ?
Ca4 Ca2 Ca1 105.16(6) 14_454 10_454 ?
Bi3 Ca3 Bi3 92.18(6) 3_545 8 ?
Bi3 Ca3 Bi2 173.46(2) 3_545 20_656 ?
Bi3 Ca3 Bi2 90.758(9) 8 20_656 ?
Bi3 Ca3 Bi2 90.758(9) 3_545 23_666 ?
Bi3 Ca3 Bi2 173.46(2) 8 23_666 ?
Bi2 Ca3 Bi2 86.93(5) 20_656 23_666 ?
Bi3 Ca3 Bi1 96.37(3) 3_545 25 ?
Bi3 Ca3 Bi1 87.12(2) 8 25 ?
Bi2 Ca3 Bi1 89.61(3) 20_656 25 ?
Bi2 Ca3 Bi1 86.75(3) 23_666 25 ?
Bi3 Ca3 Bi1 87.12(2) 3_545 20_656 ?
Bi3 Ca3 Bi1 96.37(3) 8 20_656 ?
Bi2 Ca3 Bi1 86.75(3) 20_656 20_656 ?
Bi2 Ca3 Bi1 89.61(3) 23_666 20_656 ?
Bi1 Ca3 Bi1 174.99(7) 25 20_656 ?
Bi3 Ca3 Ho4 55.96(3) 3_545 6 ?
Bi3 Ca3 Ho4 119.18(5) 8 6 ?
Bi2 Ca3 Ho4 127.01(6) 20_656 6 ?
Bi2 Ca3 Ho4 58.24(3) 23_666 6 ?
Bi1 Ca3 Ho4 53.39(3) 25 6 ?
Bi1 Ca3 Ho4 126.93(3) 20_656 6 ?
Bi3 Ca3 Ca4 55.96(3) 3_545 6 ?
Bi3 Ca3 Ca4 119.18(5) 8 6 ?
Bi2 Ca3 Ca4 127.01(6) 20_656 6 ?
Bi2 Ca3 Ca4 58.24(3) 23_666 6 ?
Bi1 Ca3 Ca4 53.39(3) 25 6 ?
Bi1 Ca3 Ca4 126.93(3) 20_656 6 ?
Ho4 Ca3 Ca4 0.0 6 6 ?
Bi3 Ca3 Ca4 119.18(5) 3_545 . ?
Bi3 Ca3 Ca4 55.96(3) 8 . ?
Bi2 Ca3 Ca4 58.24(3) 20_656 . ?
Bi2 Ca3 Ca4 127.01(6) 23_666 . ?
Bi1 Ca3 Ca4 126.94(3) 25 . ?
Bi1 Ca3 Ca4 53.39(3) 20_656 . ?
Ho4 Ca3 Ca4 174.0 6 . ?
Ca4 Ca3 Ca4 174.03(9) 6 . ?
Bi3 Ca3 Ca1 128.92(2) 3_545 18_656 ?
Bi3 Ca3 Ca1 121.21(2) 8 18_656 ?
Bi2 Ca3 Ca1 53.48(4) 20_656 18_656 ?
Bi2 Ca3 Ca1 52.80(3) 23_666 18_656 ?
Bi1 Ca3 Ca1 53.24(3) 25 18_656 ?
Bi1 Ca3 Ca1 121.74(6) 20_656 18_656 ?
Ho4 Ca3 Ca1 73.53(4) 6 18_656 ?
Ca4 Ca3 Ca1 73.53(4) 6 18_656 ?
Ca4 Ca3 Ca1 111.69(5) . 18_656 ?
Bi3 Ca3 Ho1 128.92(2) 3_545 18_656 ?
Bi3 Ca3 Ho1 121.21(2) 8 18_656 ?
Bi2 Ca3 Ho1 53.48(4) 20_656 18_656 ?
Bi2 Ca3 Ho1 52.80(3) 23_666 18_656 ?
Bi1 Ca3 Ho1 53.24(3) 25 18_656 ?
Bi1 Ca3 Ho1 121.74(6) 20_656 18_656 ?
Ho4 Ca3 Ho1 73.53(4) 6 18_656 ?
Ca4 Ca3 Ho1 73.53(4) 6 18_656 ?
Ca4 Ca3 Ho1 111.69(5) . 18_656 ?
Ca1 Ca3 Ho1 0.00(4) 18_656 18_656 ?
Bi2 Ca4 Bi1 168.68(7) . 20_656 ?
Bi2 Ca4 Bi3 89.47(5) . 5 ?
Bi1 Ca4 Bi3 88.62(5) 20_656 5 ?
Bi2 Ca4 Bi3 89.55(5) . 8 ?
Bi1 Ca4 Bi3 97.55(5) 20_656 8 ?
Bi3 Ca4 Bi3 150.66(7) 5 8 ?
Bi2 Ca4 Bi2 84.79(5) . 20_656 ?
Bi1 Ca4 Bi2 86.86(5) 20_656 20_656 ?
Bi3 Ca4 Bi2 122.72(6) 5 20_656 ?
Bi3 Ca4 Bi2 86.36(4) 8 20_656 ?
Bi2 Ca4 Ca1 55.51(4) . 8 ?
Bi1 Ca4 Ca1 135.78(6) 20_656 8 ?
Bi3 Ca4 Ca1 100.56(5) 5 8 ?
Bi3 Ca4 Ca1 55.82(4) 8 8 ?
Bi2 Ca4 Ca1 121.14(6) 20_656 8 ?
Bi2 Ca4 Ho1 55.51(4) . 8 ?
Bi1 Ca4 Ho1 135.78(6) 20_656 8 ?
Bi3 Ca4 Ho1 100.56(5) 5 8 ?
Bi3 Ca4 Ho1 55.82(4) 8 8 ?
Bi2 Ca4 Ho1 121.14(6) 20_656 8 ?
Ca1 Ca4 Ho1 0.00(5) 8 8 ?
Bi2 Ca4 Ca3 122.06(5) . . ?
Bi1 Ca4 Ca3 57.51(3) 20_656 . ?
Bi3 Ca4 Ca3 145.25(6) 5 . ?
Bi3 Ca4 Ca3 53.32(4) 8 . ?
Bi2 Ca4 Ca3 54.35(4) 20_656 . ?
Ca1 Ca4 Ca3 109.14(6) 8 . ?
Ho1 Ca4 Ca3 109.14(6) 8 . ?
Bi2 Ca4 Bi3 102.60(5) . . ?
Bi1 Ca4 Bi3 88.11(4) 20_656 . ?
Bi3 Ca4 Bi3 80.69(4) 5 . ?
Bi3 Ca4 Bi3 70.93(4) 8 . ?
Bi2 Ca4 Bi3 155.86(6) 20_656 . ?
Ca1 Ca4 Bi3 51.85(3) 8 . ?
Ho1 Ca4 Bi3 51.85(3) 8 . ?
Ca3 Ca4 Bi3 103.61(5) . . ?
Bi2 Ca4 Ho2 65.39(4) . 14_554 ?
Bi1 Ca4 Ho2 104.86(6) 20_656 14_554 ?
Bi3 Ca4 Ho2 52.76(4) 5 14_554 ?
Bi3 Ca4 Ho2 148.75(7) 8 14_554 ?
Bi2 Ca4 Ho2 73.61(5) 20_656 14_554 ?
Ca1 Ca4 Ho2 115.14(6) 8 14_554 ?
Ho1 Ca4 Ho2 115.14(6) 8 14_554 ?
Ca3 Ca4 Ho2 123.93(7) . 14_554 ?
Bi3 Ca4 Ho2 130.42(6) . 14_554 ?
Bi2 Ca4 Ca2 65.39(4) . 14_554 ?
Bi1 Ca4 Ca2 104.86(6) 20_656 14_554 ?
Bi3 Ca4 Ca2 52.76(4) 5 14_554 ?
Bi3 Ca4 Ca2 148.75(7) 8 14_554 ?
Bi2 Ca4 Ca2 73.61(5) 20_656 14_554 ?
Ca1 Ca4 Ca2 115.14(6) 8 14_554 ?
Ho1 Ca4 Ca2 115.14(6) 8 14_554 ?
Ca3 Ca4 Ca2 123.93(7) . 14_554 ?
Bi3 Ca4 Ca2 130.42(6) . 14_554 ?
Ho2 Ca4 Ca2 0.0 14_554 14_554 ?
Bi2 Mn1 Bi2 105.809(7) 3_545 25 ?
Bi2 Mn1 Bi2 117.073(15) 3_545 12_454 ?
Bi2 Mn1 Bi2 105.809(7) 25 12_454 ?
Bi2 Mn1 Bi2 105.809(7) 3_545 18_556 ?
Bi2 Mn1 Bi2 117.073(16) 25 18_556 ?
Bi2 Mn1 Bi2 105.809(7) 12_454 18_556 ?
Bi2 Mn1 Ca2 57.86(3) 3_545 8 ?
Bi2 Mn1 Ca2 156.56(3) 25 8 ?
Bi2 Mn1 Ca2 72.48(3) 12_454 8 ?
Bi2 Mn1 Ca2 85.16(3) 18_556 8 ?
Bi2 Mn1 Ca2 156.56(3) 3_545 22_556 ?
Bi2 Mn1 Ca2 72.48(3) 25 22_556 ?
Bi2 Mn1 Ca2 85.16(3) 12_454 22_556 ?
Bi2 Mn1 Ca2 57.86(3) 18_556 22_556 ?
Ca2 Mn1 Ca2 129.55(4) 8 22_556 ?
Bi2 Mn1 Ca2 85.16(3) 3_545 29 ?
Bi2 Mn1 Ca2 57.86(3) 25 29 ?
Bi2 Mn1 Ca2 156.56(3) 12_454 29 ?
Bi2 Mn1 Ca2 72.48(3) 18_556 29 ?
Ca2 Mn1 Ca2 129.55(4) 8 29 ?
Ca2 Mn1 Ca2 74.13(6) 22_556 29 ?
Bi2 Mn1 Ca2 72.48(3) 3_545 15_444 ?
Bi2 Mn1 Ca2 85.16(3) 25 15_444 ?
Bi2 Mn1 Ca2 57.86(3) 12_454 15_444 ?
Bi2 Mn1 Ca2 156.56(3) 18_556 15_444 ?
Ca2 Mn1 Ca2 74.13(6) 8 15_444 ?
Ca2 Mn1 Ca2 129.55(4) 22_556 15_444 ?
Ca2 Mn1 Ca2 129.55(4) 29 15_444 ?
Ho4 Bi1 Ca4 0.0 27_565 27_565 ?
Ho4 Bi1 Ho4 81.09(7) 27_565 30 ?
Ca4 Bi1 Ho4 81.09(7) 27_565 30 ?
Ho4 Bi1 Ca4 81.1 27_565 30 ?
Ca4 Bi1 Ca4 81.09(7) 27_565 30 ?
Ho4 Bi1 Ca4 0.0 30 30 ?
Ho4 Bi1 Ho1 89.01(4) 27_565 8 ?
Ca4 Bi1 Ho1 89.01(4) 27_565 8 ?
Ho4 Bi1 Ho1 143.72(4) 30 8 ?
Ca4 Bi1 Ho1 143.72(4) 30 8 ?
Ho4 Bi1 Ca1 89.01(4) 27_565 8 ?
Ca4 Bi1 Ca1 89.01(4) 27_565 8 ?
Ho4 Bi1 Ca1 143.72(4) 30 8 ?
Ca4 Bi1 Ca1 143.72(4) 30 8 ?
Ho1 Bi1 Ca1 0.0 8 8 ?
Ho4 Bi1 Ca1 143.72(4) 27_565 10_454 ?
Ca4 Bi1 Ca1 143.72(4) 27_565 10_454 ?
Ho4 Bi1 Ca1 89.01(4) 30 10_454 ?
Ca4 Bi1 Ca1 89.01(4) 30 10_454 ?
Ho1 Bi1 Ca1 117.5 8 10_454 ?
Ca1 Bi1 Ca1 117.46(5) 8 10_454 ?
Ho4 Bi1 Ho1 143.72(4) 27_565 10_454 ?
Ca4 Bi1 Ho1 143.72(4) 27_565 10_454 ?
Ho4 Bi1 Ho1 89.01(4) 30 10_454 ?
Ca4 Bi1 Ho1 89.01(4) 30 10_454 ?
Ho1 Bi1 Ho1 117.46(5) 8 10_454 ?
Ca1 Bi1 Ho1 117.46(5) 8 10_454 ?
Ca1 Bi1 Ho1 0.000(17) 10_454 10_454 ?
Ho4 Bi1 Bi4 139.45(4) 27_565 . ?
Ca4 Bi1 Bi4 139.45(4) 27_565 . ?
Ho4 Bi1 Bi4 139.45(4) 30 . ?
Ca4 Bi1 Bi4 139.45(4) 30 . ?
Ho1 Bi1 Bi4 58.73(2) 8 . ?
Ca1 Bi1 Bi4 58.73(2) 8 . ?
Ca1 Bi1 Bi4 58.73(2) 10_454 . ?
Ho1 Bi1 Bi4 58.73(2) 10_454 . ?
Ho4 Bi1 Ho2 86.35(5) 27_565 15_444 ?
Ca4 Bi1 Ho2 86.35(5) 27_565 15_444 ?
Ho4 Bi1 Ho2 138.90(5) 30 15_444 ?
Ca4 Bi1 Ho2 138.90(5) 30 15_444 ?
Ho1 Bi1 Ho2 74.26(4) 8 15_444 ?
Ca1 Bi1 Ho2 74.26(4) 8 15_444 ?
Ca1 Bi1 Ho2 78.47(4) 10_454 15_444 ?
Ho1 Bi1 Ho2 78.47(4) 10_454 15_444 ?
Bi4 Bi1 Ho2 63.01(3) . 15_444 ?
Ho4 Bi1 Ca2 86.35(5) 27_565 15_444 ?
Ca4 Bi1 Ca2 86.35(5) 27_565 15_444 ?
Ho4 Bi1 Ca2 138.90(5) 30 15_444 ?
Ca4 Bi1 Ca2 138.90(5) 30 15_444 ?
Ho1 Bi1 Ca2 74.26(4) 8 15_444 ?
Ca1 Bi1 Ca2 74.26(4) 8 15_444 ?
Ca1 Bi1 Ca2 78.47(4) 10_454 15_444 ?
Ho1 Bi1 Ca2 78.47(4) 10_454 15_444 ?
Bi4 Bi1 Ca2 63.01(3) . 15_444 ?
Ho2 Bi1 Ca2 0.0 15_444 15_444 ?
Ho4 Bi1 Ca2 138.90(5) 27_565 . ?
Ca4 Bi1 Ca2 138.90(5) 27_565 . ?
Ho4 Bi1 Ca2 86.35(5) 30 . ?
Ca4 Bi1 Ca2 86.35(5) 30 . ?
Ho1 Bi1 Ca2 78.47(4) 8 . ?
Ca1 Bi1 Ca2 78.47(4) 8 . ?
Ca1 Bi1 Ca2 74.26(4) 10_454 . ?
Ho1 Bi1 Ca2 74.26(4) 10_454 . ?
Bi4 Bi1 Ca2 63.01(3) . . ?
Ho2 Bi1 Ca2 126.0 15_444 . ?
Ca2 Bi1 Ca2 126.01(7) 15_444 . ?
Mn1 Bi2 Ho2 73.84(4) 25 5 ?
Mn1 Bi2 Ca2 73.84(4) 25 5 ?
Ho2 Bi2 Ca2 0.0 5 5 ?
Mn1 Bi2 Ca4 85.51(4) 25 . ?
Ho2 Bi2 Ca4 141.22(5) 5 . ?
Ca2 Bi2 Ca4 141.22(5) 5 . ?
Mn1 Bi2 Ca1 137.63(3) 25 8 ?
Ho2 Bi2 Ca1 144.91(4) 5 8 ?
Ca2 Bi2 Ca1 144.91(4) 5 8 ?
Ca4 Bi2 Ca1 69.17(4) . 8 ?
Mn1 Bi2 Ho1 137.63(3) 25 8 ?
Ho2 Bi2 Ho1 144.91(4) 5 8 ?
Ca2 Bi2 Ho1 144.91(4) 5 8 ?
Ca4 Bi2 Ho1 69.17(4) . 8 ?
Ca1 Bi2 Ho1 0.00(7) 8 8 ?
Mn1 Bi2 Ca1 129.90(3) 25 4_554 ?
Ho2 Bi2 Ca1 80.96(4) 5 4_554 ?
Ca2 Bi2 Ca1 80.96(4) 5 4_554 ?
Ca4 Bi2 Ca1 88.23(4) . 4_554 ?
Ca1 Bi2 Ca1 84.12(4) 8 4_554 ?
Ho1 Bi2 Ca1 84.1 8 4_554 ?
Mn1 Bi2 Ho1 129.90(3) 25 4_554 ?
Ho2 Bi2 Ho1 80.96(4) 5 4_554 ?
Ca2 Bi2 Ho1 80.96(4) 5 4_554 ?
Ca4 Bi2 Ho1 88.23(4) . 4_554 ?
Ca1 Bi2 Ho1 84.12(4) 8 4_554 ?
Ho1 Bi2 Ho1 84.12(4) 8 4_554 ?
Ca1 Bi2 Ho1 0.00(7) 4_554 4_554 ?
Mn1 Bi2 Ho3 135.37(3) 25 27_565 ?
Ho2 Bi2 Ho3 72.79(4) 5 27_565 ?
Ca2 Bi2 Ho3 72.79(4) 5 27_565 ?
Ca4 Bi2 Ho3 138.24(4) . 27_565 ?
Ca1 Bi2 Ho3 72.43(3) 8 27_565 ?
Ho1 Bi2 Ho3 72.43(3) 8 27_565 ?
Ca1 Bi2 Ho3 71.96(3) 4_554 27_565 ?
Ho1 Bi2 Ho3 71.96(3) 4_554 27_565 ?
Mn1 Bi2 Ca3 135.37(3) 25 27_565 ?
Ho2 Bi2 Ca3 72.79(4) 5 27_565 ?
Ca2 Bi2 Ca3 72.79(4) 5 27_565 ?
Ca4 Bi2 Ca3 138.24(4) . 27_565 ?
Ca1 Bi2 Ca3 72.43(3) 8 27_565 ?
Ho1 Bi2 Ca3 72.43(3) 8 27_565 ?
Ca1 Bi2 Ca3 71.96(3) 4_554 27_565 ?
Ho1 Bi2 Ca3 71.96(3) 4_554 27_565 ?
Ho3 Bi2 Ca3 0.0 27_565 27_565 ?
Mn1 Bi2 Ho4 81.02(3) 25 27_565 ?
Ho2 Bi2 Ho4 85.03(5) 5 27_565 ?
Ca2 Bi2 Ho4 85.03(5) 5 27_565 ?
Ca4 Bi2 Ho4 124.3 . 27_565 ?
Ca1 Bi2 Ho4 85.95(4) 8 27_565 ?
Ho1 Bi2 Ho4 85.95(4) 8 27_565 ?
Ca1 Bi2 Ho4 139.31(4) 4_554 27_565 ?
Ho1 Bi2 Ho4 139.31(4) 4_554 27_565 ?
Ho3 Bi2 Ho4 67.41(4) 27_565 27_565 ?
Ca3 Bi2 Ho4 67.41(4) 27_565 27_565 ?
Ho3 Bi3 Ca3 0.0 4_554 4_554 ?
Ho3 Bi3 Ho2 139.97(4) 4_554 10_454 ?
Ca3 Bi3 Ho2 139.97(4) 4_554 10_454 ?
Ho3 Bi3 Ca2 139.97(4) 4_554 10_454 ?
Ca3 Bi3 Ca2 139.97(4) 4_554 10_454 ?
Ho2 Bi3 Ca2 0.0 10_454 10_454 ?
Ho3 Bi3 Ho1 125.10(4) 4_554 8 ?
Ca3 Bi3 Ho1 125.10(4) 4_554 8 ?
Ho2 Bi3 Ho1 77.49(4) 10_454 8 ?
Ca2 Bi3 Ho1 77.49(4) 10_454 8 ?
Ho3 Bi3 Ca1 125.10(4) 4_554 8 ?
Ca3 Bi3 Ca1 125.10(4) 4_554 8 ?
Ho2 Bi3 Ca1 77.49(4) 10_454 8 ?
Ca2 Bi3 Ca1 77.49(4) 10_454 8 ?
Ho1 Bi3 Ca1 0.0 8 8 ?
Ho3 Bi3 Ho4 75.29(4) 4_554 5 ?
Ca3 Bi3 Ho4 75.29(4) 4_554 5 ?
Ho2 Bi3 Ho4 73.34(5) 10_454 5 ?
Ca2 Bi3 Ho4 73.34(5) 10_454 5 ?
Ho1 Bi3 Ho4 87.26(4) 8 5 ?
Ca1 Bi3 Ho4 87.26(4) 8 5 ?
Ho3 Bi3 Ca4 75.29(4) 4_554 5 ?
Ca3 Bi3 Ca4 75.29(4) 4_554 5 ?
Ho2 Bi3 Ca4 73.34(5) 10_454 5 ?
Ca2 Bi3 Ca4 73.34(5) 10_454 5 ?
Ho1 Bi3 Ca4 87.26(4) 8 5 ?
Ca1 Bi3 Ca4 87.26(4) 8 5 ?
Ho4 Bi3 Ca4 0.0 5 5 ?
Ho3 Bi3 Ca1 138.34(3) 4_554 . ?
Ca3 Bi3 Ca1 138.34(3) 4_554 . ?
Ho2 Bi3 Ca1 76.17(4) 10_454 . ?
Ca2 Bi3 Ca1 76.17(4) 10_454 . ?
Ho1 Bi3 Ca1 72.5 8 . ?
Ca1 Bi3 Ca1 72.48(4) 8 . ?
Ho4 Bi3 Ca1 146.37(4) 5 . ?
Ca4 Bi3 Ca1 146.37(4) 5 . ?
Ho3 Bi3 Ho4 70.71(4) 4_554 8 ?
Ca3 Bi3 Ho4 70.71(4) 4_554 8 ?
Ho2 Bi3 Ho4 137.20(5) 10_454 8 ?
Ca2 Bi3 Ho4 137.20(5) 10_454 8 ?
Ho1 Bi3 Ho4 110.88(4) 8 8 ?
Ca1 Bi3 Ho4 110.88(4) 8 8 ?
Ho4 Bi3 Ho4 145.96(5) 5 8 ?
Ca4 Bi3 Ho4 145.96(5) 5 8 ?
Ca1 Bi3 Ho4 67.63(4) . 8 ?
Ho3 Bi3 Ca4 70.71(4) 4_554 8 ?
Ca3 Bi3 Ca4 70.71(4) 4_554 8 ?
Ho2 Bi3 Ca4 137.20(5) 10_454 8 ?
Ca2 Bi3 Ca4 137.20(5) 10_454 8 ?
Ho1 Bi3 Ca4 110.88(4) 8 8 ?
Ca1 Bi3 Ca4 110.88(4) 8 8 ?
Ho4 Bi3 Ca4 146.0 5 8 ?
Ca4 Bi3 Ca4 145.96(5) 5 8 ?
Ca1 Bi3 Ca4 67.63(4) . 8 ?
Ho4 Bi3 Ca4 0.0 8 8 ?
Ho1 Bi4 Ho1 73.22(5) 15_444 10_454 ?
Ho1 Bi4 Ca1 0.0 15_444 15_444 ?
Ho1 Bi4 Ca1 73.2 10_454 15_444 ?
Ho1 Bi4 Ca1 73.2 15_444 10_454 ?
Ho1 Bi4 Ca1 0.0 10_454 10_454 ?
Ca1 Bi4 Ca1 73.22(5) 15_444 10_454 ?
Ho1 Bi4 Ho1 142.60(5) 15_444 8 ?
Ho1 Bi4 Ho1 119.62(5) 10_454 8 ?
Ca1 Bi4 Ho1 142.60(5) 15_444 8 ?
Ca1 Bi4 Ho1 119.62(5) 10_454 8 ?
Ho1 Bi4 Ca1 142.6 15_444 8 ?
Ho1 Bi4 Ca1 119.6 10_454 8 ?
Ca1 Bi4 Ca1 142.60(5) 15_444 8 ?
Ca1 Bi4 Ca1 119.62(5) 10_454 8 ?
Ho1 Bi4 Ca1 0.0 8 8 ?
Ho1 Bi4 Ca1 119.6 15_444 . ?
Ho1 Bi4 Ca1 142.6 10_454 . ?
Ca1 Bi4 Ca1 119.62(5) 15_444 . ?
Ca1 Bi4 Ca1 142.60(5) 10_454 . ?
Ho1 Bi4 Ca1 73.2 8 . ?
Ca1 Bi4 Ca1 73.22(5) 8 . ?
Ho1 Bi4 Bi1 59.81(2) 15_444 10_454 ?
Ho1 Bi4 Bi1 120.19(2) 10_454 10_454 ?
Ca1 Bi4 Bi1 59.81(2) 15_444 10_454 ?
Ca1 Bi4 Bi1 120.19(2) 10_454 10_454 ?
Ho1 Bi4 Bi1 120.19(2) 8 10_454 ?
Ca1 Bi4 Bi1 120.19(2) 8 10_454 ?
Ca1 Bi4 Bi1 59.81(2) . 10_454 ?
Ho1 Bi4 Bi1 120.19(2) 15_444 . ?
Ho1 Bi4 Bi1 59.81(2) 10_454 . ?
Ca1 Bi4 Bi1 120.19(2) 15_444 . ?
Ca1 Bi4 Bi1 59.81(2) 10_454 . ?
Ho1 Bi4 Bi1 59.81(2) 8 . ?
Ca1 Bi4 Bi1 59.81(2) 8 . ?
Ca1 Bi4 Bi1 120.19(2) . . ?
Bi1 Bi4 Bi1 180.0 10_454 . ?
Ho1 Bi4 Ho2 142.58(4) 15_444 15_444 ?
Ho1 Bi4 Ho2 76.99(4) 10_454 15_444 ?
Ca1 Bi4 Ho2 142.58(4) 15_444 15_444 ?
Ca1 Bi4 Ho2 76.99(4) 10_454 15_444 ?
Ho1 Bi4 Ho2 72.88(4) 8 15_444 ?
Ca1 Bi4 Ho2 72.88(4) 8 15_444 ?
Ca1 Bi4 Ho2 74.06(4) . 15_444 ?
Bi1 Bi4 Ho2 121.10(3) 10_454 15_444 ?
Bi1 Bi4 Ho2 58.90(3) . 15_444 ?
Ho1 Bi4 Ho2 76.99(4) 15_444 10_454 ?
Ho1 Bi4 Ho2 142.58(4) 10_454 10_454 ?
Ca1 Bi4 Ho2 76.99(4) 15_444 10_454 ?
Ca1 Bi4 Ho2 142.58(4) 10_454 10_454 ?
Ho1 Bi4 Ho2 74.06(4) 8 10_454 ?
Ca1 Bi4 Ho2 74.06(4) 8 10_454 ?
Ca1 Bi4 Ho2 72.88(4) . 10_454 ?
Bi1 Bi4 Ho2 58.90(3) 10_454 10_454 ?
Bi1 Bi4 Ho2 121.10(3) . 10_454 ?
Ho2 Bi4 Ho2 138.48(6) 15_444 10_454 ?

_refine_diff_density_max         2.663
_refine_diff_density_min         -1.683
_refine_diff_density_rms         0.426

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx_CCDC9
_database_code_depnum_ccdc_archive 'CCDC 1577801'
_audit_update_record             
;
2017-10-02 deposited with the CCDC.
2017-11-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Bi11 Ca13.30 Mn Tb0.70'
_chemical_formula_weight         2998.03

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           142
_space_group_name_H-M_alt        'I 41/a c d'
_space_group_name_Hall           '-I 4bd 2c'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y+1/4, x+3/4, z+1/4'
'-x, -y+1/2, z'
'y+1/4, -x+1/4, z+3/4'
'x, -y, -z+1/2'
'-x+1/2, y, -z'
'y+3/4, x+1/4, -z+1/4'
'-y+1/4, -x+1/4, -z+1/4'
'x+1/2, y+1/2, z+1/2'
'-y+3/4, x+5/4, z+3/4'
'-x+1/2, -y+1, z+1/2'
'y+3/4, -x+3/4, z+5/4'
'x+1/2, -y+1/2, -z+1'
'-x+1, y+1/2, -z+1/2'
'y+5/4, x+3/4, -z+3/4'
'-y+3/4, -x+3/4, -z+3/4'
'-x, -y, -z'
'y-1/4, -x-3/4, -z-1/4'
'x, y-1/2, -z'
'-y-1/4, x-1/4, -z-3/4'
'-x, y, z-1/2'
'x-1/2, -y, z'
'-y-3/4, -x-1/4, z-1/4'
'y-1/4, x-1/4, z-1/4'
'-x+1/2, -y+1/2, -z+1/2'
'y+1/4, -x-1/4, -z+1/4'
'x+1/2, y, -z+1/2'
'-y+1/4, x+1/4, -z-1/4'
'-x+1/2, y+1/2, z'
'x, -y+1/2, z+1/2'
'-y-1/4, -x+1/4, z+1/4'
'y+1/4, x+1/4, z+1/4'

_cell_length_a                   17.0087(13)
_cell_length_b                   17.0087(13)
_cell_length_c                   22.5276(17)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6517.1(11)
_cell_formula_units_Z            8
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    2541
_cell_measurement_theta_min      3.00
_cell_measurement_theta_max      29.34

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    6.111
_exptl_crystal_F_000             9996
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    63.114
_shelx_estimated_absorpt_T_min   0.023
_shelx_estimated_absorpt_T_max   0.144
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1402
_exptl_absorpt_correction_T_max  0.4322
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18088
_diffrn_reflns_av_unetI/netI     0.0761
_diffrn_reflns_av_R_equivalents  0.0917
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.395
_diffrn_reflns_theta_max         29.561
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2296
_reflns_number_gt                1917
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0402P)²+29.2977P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.000027(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2296
_refine_ls_number_parameters     66
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0446
_refine_ls_wR_factor_ref         0.1035
_refine_ls_wR_factor_gt          0.0981
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ca1 Ca 0.04064(10) 0.07377(10) 0.17141(7) 0.0115(6) Uani 0.893(4) 1 d . . P . .
Tb1 Tb 0.04064(10) 0.07377(10) 0.17141(7) 0.0115(6) Uani 0.107(4) 1 d . . P . .
Ca2 Ca 0.02394(14) 0.37686(13) 0.00400(9) 0.0145(8) Uani 0.977(4) 1 d . . P . .
Tb2 Tb 0.02394(14) 0.37686(13) 0.00400(9) 0.0145(8) Uani 0.023(4) 1 d . . P . .
Ca3 Ca 0.35263(16) 0.0000 0.2500 0.0092(9) Uani 0.948(5) 2 d S T P . .
Tb3 Tb 0.35263(16) 0.0000 0.2500 0.0092(9) Uani 0.052(5) 2 d S T P . .
Ca4 Ca 0.34124(14) 0.07239(13) 0.09239(9) 0.0147(8) Uani 0.982(4) 1 d . . P . .
Tb4 Tb 0.34124(14) 0.07239(13) 0.09239(9) 0.0147(8) Uani 0.018(4) 1 d . . P . .
Mn1 Mn 0.0000 0.2500 0.3750 0.0102(7) Uani 1 4 d S T P . .
Bi1 Bi 0.13858(2) 0.38858(2) 0.1250 0.00883(16) Uani 1 2 d S T P . .
Bi2 Bi 0.35846(2) 0.25600(3) 0.05936(2) 0.01021(14) Uani 1 1 d . . . . .
Bi3 Bi 0.12974(3) 0.02751(2) 0.04712(2) 0.01094(14) Uani 1 1 d . . . . .
Bi4 Bi 0.0000 0.2500 0.1250 0.00908(19) Uani 1 4 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Ca1 Bi2 3.2285(17) 8 ?
Ca1 Bi4 3.2490(17) . ?
Ca1 Bi2 3.2610(16) 2_545 ?
Ca1 Bi3 3.2702(17) 8 ?
Ca1 Bi3 3.2796(16) . ?
Ca1 Bi1 3.2857(17) 3 ?
Ca1 Tb4 3.661(3) 8 ?
Ca1 Ca4 3.661(3) 8 ?
Ca1 Tb3 3.865(3) 27_455 ?
Ca1 Ca3 3.865(3) 27_455 ?
Ca1 Ca1 3.874(3) 8 ?
Ca1 Tb1 3.874(3) 8 ?
Ca2 Bi2 3.204(2) 6 ?
Ca2 Bi3 3.228(2) 3 ?
Ca2 Bi3 3.336(2) 19_565 ?
Ca2 Bi1 3.357(2) . ?
Ca2 Bi4 3.500(2) . ?
Ca2 Mn1 3.642(2) 21 ?
Ca2 Tb3 3.862(2) 26_565 ?
Ca2 Ca3 3.862(2) 26_565 ?
Ca2 Bi2 3.881(2) 13_454 ?
Ca2 Tb4 3.888(3) 13_454 ?
Ca2 Ca4 3.888(3) 13_454 ?
Ca2 Ca1 4.017(3) 3 ?
Ca3 Bi3 3.1953(19) 2_545 ?
Ca3 Bi3 3.1953(19) 8 ?
Ca3 Bi2 3.313(2) 20_656 ?
Ca3 Bi2 3.313(2) 31_655 ?
Ca3 Bi1 3.3975(3) 25 ?
Ca3 Bi1 3.3975(3) 20_656 ?
Ca3 Tb4 3.763(2) 5 ?
Ca3 Ca4 3.763(2) 5 ?
Ca3 Ca4 3.763(2) . ?
Ca3 Tb2 3.862(2) 31_655 ?
Ca3 Ca2 3.862(2) 31_655 ?
Ca4 Bi2 3.224(2) . ?
Ca4 Bi1 3.230(2) 20_656 ?
Ca4 Bi3 3.272(2) 6 ?
Ca4 Bi3 3.307(2) 8 ?
Ca4 Bi2 3.468(2) 20_656 ?
Ca4 Ca1 3.661(3) 8 ?
Ca4 Tb1 3.661(3) 8 ?
Ca4 Bi3 3.816(2) . ?
Ca4 Tb2 3.888(3) 13_554 ?
Ca4 Ca2 3.888(3) 13_554 ?
Mn1 Bi2 2.8272(4) 2_545 ?
Mn1 Bi2 2.8272(4) 25 ?
Mn1 Bi2 2.8272(4) 12_454 ?
Mn1 Bi2 2.8272(4) 27_455 ?
Mn1 Ca2 3.642(2) 8 ?
Mn1 Ca2 3.642(2) 21_556 ?
Mn1 Ca2 3.642(2) 30 ?
Mn1 Ca2 3.642(2) 7_455 ?
Bi1 Tb4 3.230(2) 26_565 ?
Bi1 Ca4 3.230(2) 26_565 ?
Bi1 Tb4 3.230(2) 29 ?
Bi1 Ca4 3.230(2) 29 ?
Bi1 Tb1 3.2856(17) 8 ?
Bi1 Ca1 3.2856(17) 8 ?
Bi1 Ca1 3.2856(17) 3 ?
Bi1 Tb1 3.2856(17) 3 ?
Bi1 Bi4 3.3333(6) . ?
Bi1 Tb2 3.357(2) 7_455 ?
Bi2 Mn1 2.8271(4) 25 ?
Bi2 Tb2 3.204(2) 6 ?
Bi2 Ca2 3.204(2) 6 ?
Bi2 Ca1 3.2285(17) 8 ?
Bi2 Tb1 3.2285(17) 8 ?
Bi2 Tb1 3.2611(16) 4_554 ?
Bi2 Ca1 3.2611(16) 4_554 ?
Bi2 Tb3 3.313(2) 26_565 ?
Bi2 Ca3 3.313(2) 26_565 ?
Bi2 Tb4 3.468(2) 26_565 ?
Bi3 Tb3 3.1954(19) 4_554 ?
Bi3 Ca3 3.1954(19) 4_554 ?
Bi3 Tb2 3.228(2) 3 ?
Bi3 Ca2 3.228(2) 3 ?
Bi3 Tb1 3.2702(17) 8 ?
Bi3 Ca1 3.2702(17) 8 ?
Bi3 Tb4 3.272(2) 6 ?
Bi3 Ca4 3.272(2) 6 ?
Bi3 Tb4 3.307(2) 8 ?
Bi3 Ca4 3.307(2) 8 ?
Bi4 Tb1 3.2490(17) 3 ?
Bi4 Ca1 3.2490(17) 3 ?
Bi4 Tb1 3.2490(17) 7_455 ?
Bi4 Ca1 3.2490(17) 7_455 ?
Bi4 Tb1 3.2490(17) 8 ?
Bi4 Ca1 3.2490(17) 8 ?
Bi4 Bi1 3.3334(6) 3 ?

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
Bi2 Ca1 Bi4 151.23(6) 8 . ?
Bi2 Ca1 Bi2 89.20(4) 8 2_545 ?
Bi4 Ca1 Bi2 95.05(4) . 2_545 ?
Bi2 Ca1 Bi3 115.81(5) 8 8 ?
Bi4 Ca1 Bi3 92.75(4) . 8 ?
Bi2 Ca1 Bi3 88.84(4) 2_545 8 ?
Bi2 Ca1 Bi3 89.88(4) 8 . ?
Bi4 Ca1 Bi3 92.57(4) . . ?
Bi2 Ca1 Bi3 165.79(6) 2_545 . ?
Bi3 Ca1 Bi3 78.82(4) 8 . ?
Bi2 Ca1 Bi1 90.11(4) 8 3 ?
Bi4 Ca1 Bi1 61.34(3) . 3 ?
Bi2 Ca1 Bi1 92.42(4) 2_545 3 ?
Bi3 Ca1 Bi1 154.07(6) 8 3 ?
Bi3 Ca1 Bi1 101.76(4) . 3 ?
Bi2 Ca1 Tb4 55.37(4) 8 8 ?
Bi4 Ca1 Tb4 144.63(6) . 8 ?
Bi2 Ca1 Tb4 111.99(5) 2_545 8 ?
Bi3 Ca1 Tb4 66.54(5) 8 8 ?
Bi3 Ca1 Tb4 56.60(4) . 8 ?
Bi1 Ca1 Tb4 135.46(6) 3 8 ?
Bi2 Ca1 Ca4 55.37(4) 8 8 ?
Bi4 Ca1 Ca4 144.63(6) . 8 ?
Bi2 Ca1 Ca4 111.99(5) 2_545 8 ?
Bi3 Ca1 Ca4 66.54(5) 8 8 ?
Bi3 Ca1 Ca4 56.60(4) . 8 ?
Bi1 Ca1 Ca4 135.46(6) 3 8 ?
Tb4 Ca1 Ca4 0.0 8 8 ?
Bi2 Ca1 Tb3 54.80(3) 8 27_455 ?
Bi4 Ca1 Tb3 105.72(5) . 27_455 ?
Bi2 Ca1 Tb3 54.61(3) 2_545 27_455 ?
Bi3 Ca1 Tb3 139.63(5) 8 27_455 ?
Bi3 Ca1 Tb3 134.08(5) . 27_455 ?
Bi1 Ca1 Tb3 56.04(3) 3 27_455 ?
Tb4 Ca1 Tb3 108.46(6) 8 27_455 ?
Ca4 Ca1 Tb3 108.46(6) 8 27_455 ?
Bi2 Ca1 Ca3 54.80(3) 8 27_455 ?
Bi4 Ca1 Ca3 105.72(5) . 27_455 ?
Bi2 Ca1 Ca3 54.61(3) 2_545 27_455 ?
Bi3 Ca1 Ca3 139.63(5) 8 27_455 ?
Bi3 Ca1 Ca3 134.08(5) . 27_455 ?
Bi1 Ca1 Ca3 56.04(3) 3 27_455 ?
Tb4 Ca1 Ca3 108.46(6) 8 27_455 ?
Ca4 Ca1 Ca3 108.46(6) 8 27_455 ?
Tb3 Ca1 Ca3 0.0 27_455 27_455 ?
Bi2 Ca1 Ca1 142.20(5) 8 8 ?
Bi4 Ca1 Ca1 53.40(3) . 8 ?
Bi2 Ca1 Ca1 123.46(6) 2_545 8 ?
Bi3 Ca1 Ca1 53.85(4) 8 8 ?
Bi3 Ca1 Ca1 53.62(3) . 8 ?
Bi1 Ca1 Ca1 105.34(4) 3 8 ?
Tb4 Ca1 Ca1 91.82(4) 8 8 ?
Ca4 Ca1 Ca1 91.82(4) 8 8 ?
Tb3 Ca1 Ca1 158.92(3) 27_455 8 ?
Ca3 Ca1 Ca1 158.92(3) 27_455 8 ?
Bi2 Ca1 Tb1 142.20(5) 8 8 ?
Bi4 Ca1 Tb1 53.40(3) . 8 ?
Bi2 Ca1 Tb1 123.46(6) 2_545 8 ?
Bi3 Ca1 Tb1 53.85(4) 8 8 ?
Bi3 Ca1 Tb1 53.62(3) . 8 ?
Bi1 Ca1 Tb1 105.34(4) 3 8 ?
Tb4 Ca1 Tb1 91.82(4) 8 8 ?
Ca4 Ca1 Tb1 91.82(4) 8 8 ?
Tb3 Ca1 Tb1 158.92(3) 27_455 8 ?
Ca3 Ca1 Tb1 158.92(3) 27_455 8 ?
Ca1 Ca1 Tb1 0.00(5) 8 8 ?
Bi2 Ca2 Bi3 164.34(8) 6 3 ?
Bi2 Ca2 Bi3 90.13(6) 6 19_565 ?
Bi3 Ca2 Bi3 98.84(6) 3 19_565 ?
Bi2 Ca2 Bi1 92.13(6) 6 . ?
Bi3 Ca2 Bi1 101.30(6) 3 . ?
Bi3 Ca2 Bi1 85.49(5) 19_565 . ?
Bi2 Ca2 Bi4 91.38(6) 6 . ?
Bi3 Ca2 Bi4 88.97(5) 3 . ?
Bi3 Ca2 Bi4 143.61(7) 19_565 . ?
Bi1 Ca2 Bi4 58.12(4) . . ?
Bi2 Ca2 Mn1 48.26(3) 6 21 ?
Bi3 Ca2 Mn1 116.62(7) 3 21 ?
Bi3 Ca2 Mn1 103.88(6) 19_565 21 ?
Bi1 Ca2 Mn1 138.41(7) . 21 ?
Bi4 Ca2 Mn1 104.07(6) . 21 ?
Bi2 Ca2 Tb3 54.97(5) 6 26_565 ?
Bi3 Ca2 Tb3 140.15(8) 3 26_565 ?
Bi3 Ca2 Tb3 52.09(5) 19_565 26_565 ?
Bi1 Ca2 Tb3 55.62(4) . 26_565 ?
Bi4 Ca2 Tb3 100.93(6) . 26_565 ?
Mn1 Ca2 Tb3 98.41(6) 21 26_565 ?
Bi2 Ca2 Ca3 54.97(5) 6 26_565 ?
Bi3 Ca2 Ca3 140.15(8) 3 26_565 ?
Bi3 Ca2 Ca3 52.09(5) 19_565 26_565 ?
Bi1 Ca2 Ca3 55.62(4) . 26_565 ?
Bi4 Ca2 Ca3 100.93(6) . 26_565 ?
Mn1 Ca2 Ca3 98.41(6) 21 26_565 ?
Tb3 Ca2 Ca3 0.0 26_565 26_565 ?
Bi2 Ca2 Bi2 85.15(5) 6 13_454 ?
Bi3 Ca2 Bi2 79.44(5) 3 13_454 ?
Bi3 Ca2 Bi2 135.35(6) 19_565 13_454 ?
Bi1 Ca2 Bi2 138.96(7) . 13_454 ?
Bi4 Ca2 Bi2 80.97(5) . 13_454 ?
Mn1 Ca2 Bi2 44.00(3) 21 13_454 ?
Tb3 Ca2 Bi2 140.00(7) 26_565 13_454 ?
Ca3 Ca2 Bi2 140.00(7) 26_565 13_454 ?
Bi2 Ca2 Tb4 113.12(7) 6 13_454 ?
Bi3 Ca2 Tb4 53.77(5) 3 13_454 ?
Bi3 Ca2 Tb4 93.89(6) 19_565 13_454 ?
Bi1 Ca2 Tb4 154.75(8) . 13_454 ?
Bi4 Ca2 Tb4 118.61(7) . 13_454 ?
Mn1 Ca2 Tb4 66.21(5) 21 13_454 ?
Tb3 Ca2 Tb4 139.70(7) 26_565 13_454 ?
Ca3 Ca2 Tb4 139.70(7) 26_565 13_454 ?
Bi2 Ca2 Tb4 49.03(4) 13_454 13_454 ?
Bi2 Ca2 Ca4 113.12(7) 6 13_454 ?
Bi3 Ca2 Ca4 53.77(5) 3 13_454 ?
Bi3 Ca2 Ca4 93.89(6) 19_565 13_454 ?
Bi1 Ca2 Ca4 154.75(8) . 13_454 ?
Bi4 Ca2 Ca4 118.61(7) . 13_454 ?
Mn1 Ca2 Ca4 66.21(5) 21 13_454 ?
Tb3 Ca2 Ca4 139.70(7) 26_565 13_454 ?
Ca3 Ca2 Ca4 139.70(7) 26_565 13_454 ?
Bi2 Ca2 Ca4 49.03(4) 13_454 13_454 ?
Tb4 Ca2 Ca4 0.0 13_454 13_454 ?
Bi2 Ca2 Ca1 136.32(7) 6 3 ?
Bi3 Ca2 Ca1 52.46(4) 3 3 ?
Bi3 Ca2 Ca1 108.12(6) 19_565 3 ?
Bi1 Ca2 Ca1 51.98(4) . 3 ?
Bi4 Ca2 Ca1 50.65(4) . 3 ?
Mn1 Ca2 Ca1 147.39(7) 21 3 ?
Tb3 Ca2 Ca1 105.98(6) 26_565 3 ?
Ca3 Ca2 Ca1 105.98(6) 26_565 3 ?
Bi2 Ca2 Ca1 105.58(6) 13_454 3 ?
Tb4 Ca2 Ca1 105.03(7) 13_454 3 ?
Ca4 Ca2 Ca1 105.03(7) 13_454 3 ?
Bi3 Ca3 Bi3 92.30(7) 2_545 8 ?
Bi3 Ca3 Bi2 173.43(3) 2_545 20_656 ?
Bi3 Ca3 Bi2 90.704(12) 8 20_656 ?
Bi3 Ca3 Bi2 90.704(12) 2_545 31_655 ?
Bi3 Ca3 Bi2 173.43(3) 8 31_655 ?
Bi2 Ca3 Bi2 86.91(7) 20_656 31_655 ?
Bi3 Ca3 Bi1 96.44(4) 2_545 25 ?
Bi3 Ca3 Bi1 87.06(3) 8 25 ?
Bi2 Ca3 Bi1 89.54(4) 20_656 25 ?
Bi2 Ca3 Bi1 86.80(3) 31_655 25 ?
Bi3 Ca3 Bi1 87.06(3) 2_545 20_656 ?
Bi3 Ca3 Bi1 96.44(4) 8 20_656 ?
Bi2 Ca3 Bi1 86.80(3) 20_656 20_656 ?
Bi2 Ca3 Bi1 89.54(4) 31_655 20_656 ?
Bi1 Ca3 Bi1 174.96(9) 25 20_656 ?
Bi3 Ca3 Tb4 56.04(4) 2_545 5 ?
Bi3 Ca3 Tb4 119.16(7) 8 5 ?
Bi2 Ca3 Tb4 126.90(7) 20_656 5 ?
Bi2 Ca3 Tb4 58.28(4) 31_655 5 ?
Bi1 Ca3 Tb4 53.33(3) 25 5 ?
Bi1 Ca3 Tb4 127.00(3) 20_656 5 ?
Bi3 Ca3 Ca4 56.04(4) 2_545 5 ?
Bi3 Ca3 Ca4 119.16(7) 8 5 ?
Bi2 Ca3 Ca4 126.90(7) 20_656 5 ?
Bi2 Ca3 Ca4 58.28(4) 31_655 5 ?
Bi1 Ca3 Ca4 53.33(3) 25 5 ?
Bi1 Ca3 Ca4 127.00(3) 20_656 5 ?
Tb4 Ca3 Ca4 0.0 5 5 ?
Bi3 Ca3 Ca4 119.16(7) 2_545 . ?
Bi3 Ca3 Ca4 56.04(4) 8 . ?
Bi2 Ca3 Ca4 58.28(4) 20_656 . ?
Bi2 Ca3 Ca4 126.90(7) 31_655 . ?
Bi1 Ca3 Ca4 127.00(3) 25 . ?
Bi1 Ca3 Ca4 53.33(3) 20_656 . ?
Tb4 Ca3 Ca4 174.1 5 . ?
Ca4 Ca3 Ca4 174.10(11) 5 . ?
Bi3 Ca3 Tb2 133.80(7) 2_545 31_655 ?
Bi3 Ca3 Tb2 55.46(3) 8 31_655 ?
Bi2 Ca3 Tb2 52.37(4) 20_656 31_655 ?
Bi2 Ca3 Tb2 118.65(7) 31_655 31_655 ?
Bi1 Ca3 Tb2 54.64(3) 25 31_655 ?
Bi1 Ca3 Tb2 124.80(3) 20_656 31_655 ?
Tb4 Ca3 Tb2 107.97(5) 5 31_655 ?
Ca4 Ca3 Tb2 107.97(5) 5 31_655 ?
Ca4 Ca3 Tb2 72.59(5) . 31_655 ?
Bi3 Ca3 Ca2 133.80(7) 2_545 31_655 ?
Bi3 Ca3 Ca2 55.46(3) 8 31_655 ?
Bi2 Ca3 Ca2 52.37(4) 20_656 31_655 ?
Bi2 Ca3 Ca2 118.65(7) 31_655 31_655 ?
Bi1 Ca3 Ca2 54.64(3) 25 31_655 ?
Bi1 Ca3 Ca2 124.80(3) 20_656 31_655 ?
Tb4 Ca3 Ca2 107.97(5) 5 31_655 ?
Ca4 Ca3 Ca2 107.97(5) 5 31_655 ?
Ca4 Ca3 Ca2 72.59(5) . 31_655 ?
Tb2 Ca3 Ca2 0.0 31_655 31_655 ?
Bi2 Ca4 Bi1 168.69(9) . 20_656 ?
Bi2 Ca4 Bi3 89.46(5) . 6 ?
Bi1 Ca4 Bi3 88.66(5) 20_656 6 ?
Bi2 Ca4 Bi3 89.47(6) . 8 ?
Bi1 Ca4 Bi3 97.58(6) 20_656 8 ?
Bi3 Ca4 Bi3 150.75(8) 6 8 ?
Bi2 Ca4 Bi2 84.72(6) . 20_656 ?
Bi1 Ca4 Bi2 86.93(5) 20_656 20_656 ?
Bi3 Ca4 Bi2 122.78(7) 6 20_656 ?
Bi3 Ca4 Bi2 86.20(5) 8 20_656 ?
Bi2 Ca4 Ca1 55.50(4) . 8 ?
Bi1 Ca4 Ca1 135.79(8) 20_656 8 ?
Bi3 Ca4 Ca1 100.52(6) 6 8 ?
Bi3 Ca4 Ca1 55.88(4) 8 8 ?
Bi2 Ca4 Ca1 121.07(7) 20_656 8 ?
Bi2 Ca4 Tb1 55.50(4) . 8 ?
Bi1 Ca4 Tb1 135.79(8) 20_656 8 ?
Bi3 Ca4 Tb1 100.52(6) 6 8 ?
Bi3 Ca4 Tb1 55.88(4) 8 8 ?
Bi2 Ca4 Tb1 121.07(7) 20_656 8 ?
Ca1 Ca4 Tb1 0.00(6) 8 8 ?
Bi2 Ca4 Ca3 122.01(6) . . ?
Bi1 Ca4 Ca3 57.53(3) 20_656 . ?
Bi3 Ca4 Ca3 145.31(7) 6 . ?
Bi3 Ca4 Ca3 53.26(4) 8 . ?
Bi2 Ca4 Ca3 54.35(5) 20_656 . ?
Ca1 Ca4 Ca3 109.14(7) 8 . ?
Tb1 Ca4 Ca3 109.14(7) 8 . ?
Bi2 Ca4 Bi3 102.57(6) . . ?
Bi1 Ca4 Bi3 88.13(5) 20_656 . ?
Bi3 Ca4 Bi3 80.72(5) 6 . ?
Bi3 Ca4 Bi3 71.01(5) 8 . ?
Bi2 Ca4 Bi3 155.81(6) 20_656 . ?
Ca1 Ca4 Bi3 51.82(4) 8 . ?
Tb1 Ca4 Bi3 51.82(4) 8 . ?
Ca3 Ca4 Bi3 103.60(7) . . ?
Bi2 Ca4 Tb2 65.38(5) . 13_554 ?
Bi1 Ca4 Tb2 104.89(7) 20_656 13_554 ?
Bi3 Ca4 Tb2 52.75(5) 6 13_554 ?
Bi3 Ca4 Tb2 148.63(8) 8 13_554 ?
Bi2 Ca4 Tb2 73.64(6) 20_656 13_554 ?
Ca1 Ca4 Tb2 115.09(7) 8 13_554 ?
Tb1 Ca4 Tb2 115.09(7) 8 13_554 ?
Ca3 Ca4 Tb2 123.95(8) . 13_554 ?
Bi3 Ca4 Tb2 130.43(6) . 13_554 ?
Bi2 Ca4 Ca2 65.38(5) . 13_554 ?
Bi1 Ca4 Ca2 104.89(7) 20_656 13_554 ?
Bi3 Ca4 Ca2 52.75(5) 6 13_554 ?
Bi3 Ca4 Ca2 148.63(8) 8 13_554 ?
Bi2 Ca4 Ca2 73.64(6) 20_656 13_554 ?
Ca1 Ca4 Ca2 115.09(7) 8 13_554 ?
Tb1 Ca4 Ca2 115.09(7) 8 13_554 ?
Ca3 Ca4 Ca2 123.95(8) . 13_554 ?
Bi3 Ca4 Ca2 130.43(6) . 13_554 ?
Tb2 Ca4 Ca2 0.0 13_554 13_554 ?
Bi2 Mn1 Bi2 105.879(8) 2_545 25 ?
Bi2 Mn1 Bi2 116.924(18) 2_545 12_454 ?
Bi2 Mn1 Bi2 105.878(9) 25 12_454 ?
Bi2 Mn1 Bi2 105.878(9) 2_545 27_455 ?
Bi2 Mn1 Bi2 116.924(18) 25 27_455 ?
Bi2 Mn1 Bi2 105.878(9) 12_454 27_455 ?
Bi2 Mn1 Ca2 57.73(4) 2_545 8 ?
Bi2 Mn1 Ca2 156.60(4) 25 8 ?
Bi2 Mn1 Ca2 72.50(4) 12_454 8 ?
Bi2 Mn1 Ca2 85.23(4) 27_455 8 ?
Bi2 Mn1 Ca2 156.60(4) 2_545 21_556 ?
Bi2 Mn1 Ca2 72.50(4) 25 21_556 ?
Bi2 Mn1 Ca2 85.23(4) 12_454 21_556 ?
Bi2 Mn1 Ca2 57.73(4) 27_455 21_556 ?
Ca2 Mn1 Ca2 129.54(4) 8 21_556 ?
Bi2 Mn1 Ca2 85.23(4) 2_545 30 ?
Bi2 Mn1 Ca2 57.73(4) 25 30 ?
Bi2 Mn1 Ca2 156.60(4) 12_454 30 ?
Bi2 Mn1 Ca2 72.50(4) 27_455 30 ?
Ca2 Mn1 Ca2 129.54(4) 8 30 ?
Ca2 Mn1 Ca2 74.15(7) 21_556 30 ?
Bi2 Mn1 Ca2 72.50(4) 2_545 7_455 ?
Bi2 Mn1 Ca2 85.23(4) 25 7_455 ?
Bi2 Mn1 Ca2 57.73(4) 12_454 7_455 ?
Bi2 Mn1 Ca2 156.60(4) 27_455 7_455 ?
Ca2 Mn1 Ca2 74.15(7) 8 7_455 ?
Ca2 Mn1 Ca2 129.54(4) 21_556 7_455 ?
Ca2 Mn1 Ca2 129.54(4) 30 7_455 ?
Tb4 Bi1 Ca4 0.0 26_565 26_565 ?
Tb4 Bi1 Tb4 81.14(8) 26_565 29 ?
Ca4 Bi1 Tb4 81.14(8) 26_565 29 ?
Tb4 Bi1 Ca4 81.1 26_565 29 ?
Ca4 Bi1 Ca4 81.14(8) 26_565 29 ?
Tb4 Bi1 Ca4 0.0 29 29 ?
Tb4 Bi1 Tb1 88.99(5) 26_565 8 ?
Ca4 Bi1 Tb1 88.99(5) 26_565 8 ?
Tb4 Bi1 Tb1 143.61(5) 29 8 ?
Ca4 Bi1 Tb1 143.61(5) 29 8 ?
Tb4 Bi1 Ca1 88.99(5) 26_565 8 ?
Ca4 Bi1 Ca1 88.99(5) 26_565 8 ?
Tb4 Bi1 Ca1 143.61(5) 29 8 ?
Ca4 Bi1 Ca1 143.61(5) 29 8 ?
Tb1 Bi1 Ca1 0.0 8 8 ?
Tb4 Bi1 Ca1 143.61(5) 26_565 3 ?
Ca4 Bi1 Ca1 143.61(5) 26_565 3 ?
Tb4 Bi1 Ca1 88.99(5) 29 3 ?
Ca4 Bi1 Ca1 88.99(5) 29 3 ?
Tb1 Bi1 Ca1 117.6 8 3 ?
Ca1 Bi1 Ca1 117.58(6) 8 3 ?
Tb4 Bi1 Tb1 143.61(5) 26_565 3 ?
Ca4 Bi1 Tb1 143.61(5) 26_565 3 ?
Tb4 Bi1 Tb1 88.99(5) 29 3 ?
Ca4 Bi1 Tb1 88.99(5) 29 3 ?
Tb1 Bi1 Tb1 117.58(6) 8 3 ?
Ca1 Bi1 Tb1 117.58(6) 8 3 ?
Ca1 Bi1 Tb1 0.00(2) 3 3 ?
Tb4 Bi1 Bi4 139.43(4) 26_565 . ?
Ca4 Bi1 Bi4 139.43(4) 26_565 . ?
Tb4 Bi1 Bi4 139.43(4) 29 . ?
Ca4 Bi1 Bi4 139.43(4) 29 . ?
Tb1 Bi1 Bi4 58.79(3) 8 . ?
Ca1 Bi1 Bi4 58.79(3) 8 . ?
Ca1 Bi1 Bi4 58.79(3) 3 . ?
Tb1 Bi1 Bi4 58.79(3) 3 . ?
Tb4 Bi1 Ca2 138.86(5) 26_565 . ?
Ca4 Bi1 Ca2 138.86(5) 26_565 . ?
Tb4 Bi1 Ca2 86.25(5) 29 . ?
Ca4 Bi1 Ca2 86.25(5) 29 . ?
Tb1 Bi1 Ca2 78.45(5) 8 . ?
Ca1 Bi1 Ca2 78.45(5) 8 . ?
Ca1 Bi1 Ca2 74.40(5) 3 . ?
Tb1 Bi1 Ca2 74.40(5) 3 . ?
Bi4 Bi1 Ca2 63.09(4) . . ?
Tb4 Bi1 Tb2 86.25(5) 26_565 7_455 ?
Ca4 Bi1 Tb2 86.25(5) 26_565 7_455 ?
Tb4 Bi1 Tb2 138.86(5) 29 7_455 ?
Ca4 Bi1 Tb2 138.86(5) 29 7_455 ?
Tb1 Bi1 Tb2 74.40(5) 8 7_455 ?
Ca1 Bi1 Tb2 74.40(5) 8 7_455 ?
Ca1 Bi1 Tb2 78.45(5) 3 7_455 ?
Tb1 Bi1 Tb2 78.45(5) 3 7_455 ?
Bi4 Bi1 Tb2 63.09(4) . 7_455 ?
Ca2 Bi1 Tb2 126.2 . 7_455 ?
Mn1 Bi2 Tb2 74.01(4) 25 6 ?
Mn1 Bi2 Ca2 74.01(4) 25 6 ?
Tb2 Bi2 Ca2 0.0 6 6 ?
Mn1 Bi2 Ca4 85.51(4) 25 . ?
Tb2 Bi2 Ca4 141.37(6) 6 . ?
Ca2 Bi2 Ca4 141.37(6) 6 . ?
Mn1 Bi2 Ca1 137.60(3) 25 8 ?
Tb2 Bi2 Ca1 144.77(5) 6 8 ?
Ca2 Bi2 Ca1 144.77(5) 6 8 ?
Ca4 Bi2 Ca1 69.13(5) . 8 ?
Mn1 Bi2 Tb1 137.60(3) 25 8 ?
Tb2 Bi2 Tb1 144.77(5) 6 8 ?
Ca2 Bi2 Tb1 144.77(5) 6 8 ?
Ca4 Bi2 Tb1 69.13(5) . 8 ?
Ca1 Bi2 Tb1 0.00(8) 8 8 ?
Mn1 Bi2 Tb1 130.07(3) 25 4_554 ?
Tb2 Bi2 Tb1 81.05(5) 6 4_554 ?
Ca2 Bi2 Tb1 81.05(5) 6 4_554 ?
Ca4 Bi2 Tb1 88.16(5) . 4_554 ?
Ca1 Bi2 Tb1 83.94(5) 8 4_554 ?
Tb1 Bi2 Tb1 83.94(5) 8 4_554 ?
Mn1 Bi2 Ca1 130.07(3) 25 4_554 ?
Tb2 Bi2 Ca1 81.05(5) 6 4_554 ?
Ca2 Bi2 Ca1 81.05(5) 6 4_554 ?
Ca4 Bi2 Ca1 88.16(5) . 4_554 ?
Ca1 Bi2 Ca1 83.94(5) 8 4_554 ?
Tb1 Bi2 Ca1 83.9 8 4_554 ?
Tb1 Bi2 Ca1 0.0 4_554 4_554 ?
Mn1 Bi2 Tb3 135.36(4) 25 26_565 ?
Tb2 Bi2 Tb3 72.67(5) 6 26_565 ?
Ca2 Bi2 Tb3 72.67(5) 6 26_565 ?
Ca4 Bi2 Tb3 138.23(5) . 26_565 ?
Ca1 Bi2 Tb3 72.42(4) 8 26_565 ?
Tb1 Bi2 Tb3 72.42(4) 8 26_565 ?
Tb1 Bi2 Tb3 72.01(4) 4_554 26_565 ?
Ca1 Bi2 Tb3 72.01(4) 4_554 26_565 ?
Mn1 Bi2 Ca3 135.36(4) 25 26_565 ?
Tb2 Bi2 Ca3 72.67(5) 6 26_565 ?
Ca2 Bi2 Ca3 72.67(5) 6 26_565 ?
Ca4 Bi2 Ca3 138.23(5) . 26_565 ?
Ca1 Bi2 Ca3 72.42(4) 8 26_565 ?
Tb1 Bi2 Ca3 72.42(4) 8 26_565 ?
Tb1 Bi2 Ca3 72.01(4) 4_554 26_565 ?
Ca1 Bi2 Ca3 72.01(4) 4_554 26_565 ?
Tb3 Bi2 Ca3 0.0 26_565 26_565 ?
Mn1 Bi2 Tb4 81.02(4) 25 26_565 ?
Tb2 Bi2 Tb4 85.07(5) 6 26_565 ?
Ca2 Bi2 Tb4 85.07(5) 6 26_565 ?
Ca4 Bi2 Tb4 124.2 . 26_565 ?
Ca1 Bi2 Tb4 85.91(5) 8 26_565 ?
Tb1 Bi2 Tb4 85.91(5) 8 26_565 ?
Tb1 Bi2 Tb4 139.33(5) 4_554 26_565 ?
Ca1 Bi2 Tb4 139.33(5) 4_554 26_565 ?
Tb3 Bi2 Tb4 67.37(4) 26_565 26_565 ?
Ca3 Bi2 Tb4 67.37(4) 26_565 26_565 ?
Tb3 Bi3 Ca3 0.0 4_554 4_554 ?
Tb3 Bi3 Tb2 140.12(4) 4_554 3 ?
Ca3 Bi3 Tb2 140.12(4) 4_554 3 ?
Tb3 Bi3 Ca2 140.12(4) 4_554 3 ?
Ca3 Bi3 Ca2 140.12(4) 4_554 3 ?
Tb2 Bi3 Ca2 0.0 3 3 ?
Tb3 Bi3 Tb1 124.92(5) 4_554 8 ?
Ca3 Bi3 Tb1 124.92(5) 4_554 8 ?
Tb2 Bi3 Tb1 77.56(5) 3 8 ?
Ca2 Bi3 Tb1 77.56(5) 3 8 ?
Tb3 Bi3 Ca1 124.92(5) 4_554 8 ?
Ca3 Bi3 Ca1 124.92(5) 4_554 8 ?
Tb2 Bi3 Ca1 77.56(5) 3 8 ?
Ca2 Bi3 Ca1 77.56(5) 3 8 ?
Tb1 Bi3 Ca1 0.0 8 8 ?
Tb3 Bi3 Tb4 75.28(5) 4_554 6 ?
Ca3 Bi3 Tb4 75.28(5) 4_554 6 ?
Tb2 Bi3 Tb4 73.47(6) 3 6 ?
Ca2 Bi3 Tb4 73.47(6) 3 6 ?
Tb1 Bi3 Tb4 87.20(5) 8 6 ?
Ca1 Bi3 Tb4 87.20(5) 8 6 ?
Tb3 Bi3 Ca4 75.28(5) 4_554 6 ?
Ca3 Bi3 Ca4 75.28(5) 4_554 6 ?
Tb2 Bi3 Ca4 73.47(6) 3 6 ?
Ca2 Bi3 Ca4 73.47(6) 3 6 ?
Tb1 Bi3 Ca4 87.20(5) 8 6 ?
Ca1 Bi3 Ca4 87.20(5) 8 6 ?
Tb4 Bi3 Ca4 0.0 6 6 ?
Tb3 Bi3 Ca1 138.21(4) 4_554 . ?
Ca3 Bi3 Ca1 138.21(4) 4_554 . ?
Tb2 Bi3 Ca1 76.23(5) 3 . ?
Ca2 Bi3 Ca1 76.23(5) 3 . ?
Tb1 Bi3 Ca1 72.5 8 . ?
Ca1 Bi3 Ca1 72.53(5) 8 . ?
Tb4 Bi3 Ca1 146.50(5) 6 . ?
Ca4 Bi3 Ca1 146.50(5) 6 . ?
Tb3 Bi3 Tb4 70.69(4) 4_554 8 ?
Ca3 Bi3 Tb4 70.69(4) 4_554 8 ?
Tb2 Bi3 Tb4 137.18(6) 3 8 ?
Ca2 Bi3 Tb4 137.18(6) 3 8 ?
Tb1 Bi3 Tb4 110.79(5) 8 8 ?
Ca1 Bi3 Tb4 110.79(5) 8 8 ?
Tb4 Bi3 Tb4 145.93(6) 6 8 ?
Ca4 Bi3 Tb4 145.93(6) 6 8 ?
Ca1 Bi3 Tb4 67.52(5) . 8 ?
Tb3 Bi3 Ca4 70.69(4) 4_554 8 ?
Ca3 Bi3 Ca4 70.69(4) 4_554 8 ?
Tb2 Bi3 Ca4 137.18(6) 3 8 ?
Ca2 Bi3 Ca4 137.18(6) 3 8 ?
Tb1 Bi3 Ca4 110.79(5) 8 8 ?
Ca1 Bi3 Ca4 110.79(5) 8 8 ?
Tb4 Bi3 Ca4 145.9 6 8 ?
Ca4 Bi3 Ca4 145.93(6) 6 8 ?
Ca1 Bi3 Ca4 67.52(5) . 8 ?
Tb4 Bi3 Ca4 0.0 8 8 ?
Tb1 Bi4 Ca1 0.0 3 3 ?
Tb1 Bi4 Tb1 73.20(6) 3 7_455 ?
Ca1 Bi4 Tb1 73.20(6) 3 7_455 ?
Tb1 Bi4 Ca1 73.2 3 7_455 ?
Ca1 Bi4 Ca1 73.20(6) 3 7_455 ?
Tb1 Bi4 Ca1 0.0 7_455 7_455 ?
Tb1 Bi4 Tb1 119.74(6) 3 8 ?
Ca1 Bi4 Tb1 119.74(6) 3 8 ?
Tb1 Bi4 Tb1 142.46(5) 7_455 8 ?
Ca1 Bi4 Tb1 142.46(5) 7_455 8 ?
Tb1 Bi4 Ca1 119.7 3 8 ?
Ca1 Bi4 Ca1 119.74(6) 3 8 ?
Tb1 Bi4 Ca1 142.5 7_455 8 ?
Ca1 Bi4 Ca1 142.46(5) 7_455 8 ?
Tb1 Bi4 Ca1 0.0 8 8 ?
Tb1 Bi4 Ca1 142.5 3 . ?
Ca1 Bi4 Ca1 142.46(5) 3 . ?
Tb1 Bi4 Ca1 119.7 7_455 . ?
Ca1 Bi4 Ca1 119.75(6) 7_455 . ?
Tb1 Bi4 Ca1 73.2 8 . ?
Ca1 Bi4 Ca1 73.20(6) 8 . ?
Tb1 Bi4 Bi1 59.87(3) 3 . ?
Ca1 Bi4 Bi1 59.87(3) 3 . ?
Tb1 Bi4 Bi1 120.13(3) 7_455 . ?
Ca1 Bi4 Bi1 120.13(3) 7_455 . ?
Tb1 Bi4 Bi1 59.87(3) 8 . ?
Ca1 Bi4 Bi1 59.87(3) 8 . ?
Ca1 Bi4 Bi1 120.13(3) . . ?
Tb1 Bi4 Bi1 120.13(3) 3 3 ?
Ca1 Bi4 Bi1 120.13(3) 3 3 ?
Tb1 Bi4 Bi1 59.87(3) 7_455 3 ?
Ca1 Bi4 Bi1 59.87(3) 7_455 3 ?
Tb1 Bi4 Bi1 120.13(3) 8 3 ?
Ca1 Bi4 Bi1 120.13(3) 8 3 ?
Ca1 Bi4 Bi1 59.87(3) . 3 ?
Bi1 Bi4 Bi1 180.0 . 3 ?
Tb1 Bi4 Ca2 72.94(5) 3 . ?
Ca1 Bi4 Ca2 72.94(5) 3 . ?
Tb1 Bi4 Ca2 74.07(5) 7_455 . ?
Ca1 Bi4 Ca2 74.07(5) 7_455 . ?
Tb1 Bi4 Ca2 76.89(5) 8 . ?
Ca1 Bi4 Ca2 76.89(5) 8 . ?
Ca1 Bi4 Ca2 142.61(5) . . ?
Bi1 Bi4 Ca2 58.79(4) . . ?
Bi1 Bi4 Ca2 121.21(4) 3 . ?


_refine_diff_density_max         3.471
_refine_diff_density_min         -3.003
_refine_diff_density_rms         0.623

