# 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_Gd
_database_code_depnum_ccdc_archive 'CCDC 1550088'
_audit_update_record             
;
2017-05-15 deposited with the CCDC.
2017-06-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Al0.26 Gd Ge3'
_chemical_formula_weight         382.03

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge 0.1547 1.8001 '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'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Cmmm

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'

_cell_length_a                   4.0031(8)
_cell_length_b                   20.739(4)
_cell_length_c                   4.1624(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     345.56(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    565
_cell_measurement_theta_min      4.90
_cell_measurement_theta_max      26.46

_exptl_crystal_description       irregular
_exptl_crystal_colour            grey-silver
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    7.343
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             654
_exptl_absorpt_coefficient_mu    44.565
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4021
_exptl_absorpt_correction_T_max  0.5545
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            2072
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_av_sigmaI/netI    0.0214
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_theta_min         1.96
_diffrn_reflns_theta_max         26.37
_reflns_number_total             235
_reflns_number_gt                218
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0000P)²+1.8755P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   ?
_refine_ls_hydrogen_treatment    ?
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0012(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         235
_refine_ls_number_parameters     23
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.0276
_refine_ls_R_factor_gt           0.0258
_refine_ls_wR_factor_ref         0.0455
_refine_ls_wR_factor_gt          0.0453
_refine_ls_goodness_of_fit_ref   1.904
_refine_ls_restrained_S_all      2.267
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.0000 0.33211(4) 0.5000 0.0055(4) Uani 1 4 d SU . .
Ge1 Ge 0.0000 0.21128(9) 0.0000 0.0088(5) Uani 1 4 d SU . .
Ge2 Ge 0.5000 0.44168(11) 0.5000 0.0369(8) Uani 1 4 d SU . .
Ge3 Ge 0.0000 0.44055(11) 0.0000 0.0437(9) Uani 1 4 d SU . .
Al1 Al 0.5000 0.4022(11) 0.0000 0.047(4) Uani 0.27(2) 4 d SPU . .


_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
Gd1 Ge1 3.0244(8) 13_455 ?
Gd1 Ge1 3.0244(8) 13_556 ?
Gd1 Ge1 3.0244(8) 13_456 ?
Gd1 Ge1 3.0244(8) 13 ?
Gd1 Ge2 3.0282(19) . ?
Gd1 Ge2 3.0282(19) 1_455 ?
Gd1 Ge3 3.0642(19) 1_556 ?
Gd1 Ge3 3.0642(19) . ?
Gd1 Al1 3.233(11) 1_556 ?
Gd1 Al1 3.233(11) 1_455 ?
Gd1 Al1 3.233(11) 1_456 ?
Gd1 Al1 3.233(11) . ?
Ge1 Al1 2.35(2) 13 ?
Ge1 Ge1 2.566(2) 13 ?
Ge1 Ge1 2.566(2) 13_455 ?
Ge1 Gd1 3.0244(8) 13_455 ?
Ge1 Gd1 3.0244(8) 13_556 ?
Ge1 Gd1 3.0244(8) 13 ?
Ge1 Gd1 3.0244(8) 13_456 ?
Ge1 Gd1 3.2574(17) 1_554 ?
Ge2 Al1 2.236(9) . ?
Ge2 Al1 2.236(9) 1_556 ?
Ge2 Ge2 2.419(5) 9_666 ?
Ge2 Ge3 2.8876(4) . ?
Ge2 Ge3 2.8876(4) 1_656 ?
Ge2 Ge3 2.8876(4) 1_556 ?
Ge2 Ge3 2.8876(4) 1_655 ?
Ge2 Gd1 3.0282(19) 1_655 ?
Ge3 Al1 2.154(9) 1_455 ?
Ge3 Al1 2.154(9) . ?
Ge3 Ge3 2.466(5) 9_565 ?
Ge3 Ge2 2.8876(4) 1_454 ?
Ge3 Ge2 2.8876(4) 1_455 ?
Ge3 Ge2 2.8876(4) 1_554 ?
Ge3 Gd1 3.0642(19) 1_554 ?
Al1 Ge3 2.154(9) 1_655 ?
Al1 Ge2 2.236(9) 1_554 ?
Al1 Ge1 2.35(2) 13 ?
Al1 Gd1 3.233(11) 1_554 ?
Al1 Gd1 3.233(11) 1_655 ?
Al1 Gd1 3.233(11) 1_654 ?

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
Ge1 Gd1 Ge1 145.38(8) 13_455 13_556 ?
Ge1 Gd1 Ge1 86.96(3) 13_455 13_456 ?
Ge1 Gd1 Ge1 82.87(3) 13_556 13_456 ?
Ge1 Gd1 Ge1 82.87(3) 13_455 13 ?
Ge1 Gd1 Ge1 86.96(3) 13_556 13 ?
Ge1 Gd1 Ge1 145.38(8) 13_456 13 ?
Ge1 Gd1 Ge2 131.35(4) 13_455 . ?
Ge1 Gd1 Ge2 77.63(4) 13_556 . ?
Ge1 Gd1 Ge2 131.35(4) 13_456 . ?
Ge1 Gd1 Ge2 77.63(4) 13 . ?
Ge1 Gd1 Ge2 77.63(4) 13_455 1_455 ?
Ge1 Gd1 Ge2 131.35(4) 13_556 1_455 ?
Ge1 Gd1 Ge2 77.63(4) 13_456 1_455 ?
Ge1 Gd1 Ge2 131.35(4) 13 1_455 ?
Ge2 Gd1 Ge2 82.75(6) . 1_455 ?
Ge1 Gd1 Ge3 133.29(4) 13_455 1_556 ?
Ge1 Gd1 Ge3 75.58(4) 13_556 1_556 ?
Ge1 Gd1 Ge3 75.58(4) 13_456 1_556 ?
Ge1 Gd1 Ge3 133.29(4) 13 1_556 ?
Ge2 Gd1 Ge3 56.58(3) . 1_556 ?
Ge2 Gd1 Ge3 56.58(3) 1_455 1_556 ?
Ge1 Gd1 Ge3 75.58(4) 13_455 . ?
Ge1 Gd1 Ge3 133.29(4) 13_556 . ?
Ge1 Gd1 Ge3 133.29(4) 13_456 . ?
Ge1 Gd1 Ge3 75.58(4) 13 . ?
Ge2 Gd1 Ge3 56.58(3) . . ?
Ge2 Gd1 Ge3 56.58(3) 1_455 . ?
Ge3 Gd1 Ge3 85.56(7) 1_556 . ?
Ge1 Gd1 Al1 170.6(4) 13_455 1_556 ?
Ge1 Gd1 Al1 44.0(4) 13_556 1_556 ?
Ge1 Gd1 Al1 95.77(11) 13_456 1_556 ?
Ge1 Gd1 Al1 99.62(10) 13 1_556 ?
Ge2 Gd1 Al1 41.7(3) . 1_556 ?
Ge2 Gd1 Al1 94.1(3) 1_455 1_556 ?
Ge3 Gd1 Al1 39.9(3) 1_556 1_556 ?
Ge3 Gd1 Al1 96.2(3) . 1_556 ?
Ge1 Gd1 Al1 44.0(4) 13_455 1_455 ?
Ge1 Gd1 Al1 170.6(4) 13_556 1_455 ?
Ge1 Gd1 Al1 99.62(10) 13_456 1_455 ?
Ge1 Gd1 Al1 95.77(11) 13 1_455 ?
Ge2 Gd1 Al1 94.1(3) . 1_455 ?
Ge2 Gd1 Al1 41.7(3) 1_455 1_455 ?
Ge3 Gd1 Al1 96.2(3) 1_556 1_455 ?
Ge3 Gd1 Al1 39.9(3) . 1_455 ?
Al1 Gd1 Al1 126.6(7) 1_556 1_455 ?
Ge1 Gd1 Al1 99.62(10) 13_455 1_456 ?
Ge1 Gd1 Al1 95.77(11) 13_556 1_456 ?
Ge1 Gd1 Al1 44.0(4) 13_456 1_456 ?
Ge1 Gd1 Al1 170.6(4) 13 1_456 ?
Ge2 Gd1 Al1 94.1(3) . 1_456 ?
Ge2 Gd1 Al1 41.7(3) 1_455 1_456 ?
Ge3 Gd1 Al1 39.9(3) 1_556 1_456 ?
Ge3 Gd1 Al1 96.2(3) . 1_456 ?
Al1 Gd1 Al1 76.5(3) 1_556 1_456 ?
Al1 Gd1 Al1 80.1(3) 1_455 1_456 ?
Ge1 Gd1 Al1 95.77(11) 13_455 . ?
Ge1 Gd1 Al1 99.62(10) 13_556 . ?
Ge1 Gd1 Al1 170.6(4) 13_456 . ?
Ge1 Gd1 Al1 44.0(4) 13 . ?
Ge2 Gd1 Al1 41.7(3) . . ?
Ge2 Gd1 Al1 94.1(3) 1_455 . ?
Ge3 Gd1 Al1 96.2(3) 1_556 . ?
Ge3 Gd1 Al1 39.9(3) . . ?
Al1 Gd1 Al1 80.1(3) 1_556 . ?
Al1 Gd1 Al1 76.5(3) 1_455 . ?
Al1 Gd1 Al1 126.6(7) 1_456 . ?
Al1 Ge1 Ge1 128.74(7) 13 13 ?
Al1 Ge1 Ge1 128.74(7) 13 13_455 ?
Ge1 Ge1 Ge1 102.51(14) 13 13_455 ?
Al1 Ge1 Gd1 72.69(4) 13 13_455 ?
Ge1 Ge1 Gd1 134.62(4) 13 13_455 ?
Ge1 Ge1 Gd1 70.73(2) 13_455 13_455 ?
Al1 Ge1 Gd1 72.69(4) 13 13_556 ?
Ge1 Ge1 Gd1 70.73(2) 13 13_556 ?
Ge1 Ge1 Gd1 134.62(4) 13_455 13_556 ?
Gd1 Ge1 Gd1 145.38(8) 13_455 13_556 ?
Al1 Ge1 Gd1 72.69(4) 13 13 ?
Ge1 Ge1 Gd1 70.73(2) 13 13 ?
Ge1 Ge1 Gd1 134.62(4) 13_455 13 ?
Gd1 Ge1 Gd1 82.87(3) 13_455 13 ?
Gd1 Ge1 Gd1 86.96(3) 13_556 13 ?
Al1 Ge1 Gd1 72.69(4) 13 13_456 ?
Ge1 Ge1 Gd1 134.62(4) 13 13_456 ?
Ge1 Ge1 Gd1 70.73(2) 13_455 13_456 ?
Gd1 Ge1 Gd1 86.96(3) 13_455 13_456 ?
Gd1 Ge1 Gd1 82.87(3) 13_556 13_456 ?
Gd1 Ge1 Gd1 145.38(8) 13 13_456 ?
Al1 Ge1 Gd1 140.29(3) 13 . ?
Ge1 Ge1 Gd1 61.22(6) 13 . ?
Ge1 Ge1 Gd1 61.22(6) 13_455 . ?
Gd1 Ge1 Gd1 131.95(4) 13_455 . ?
Gd1 Ge1 Gd1 77.83(3) 13_556 . ?
Gd1 Ge1 Gd1 131.95(4) 13 . ?
Gd1 Ge1 Gd1 77.83(3) 13_456 . ?
Al1 Ge1 Gd1 140.29(3) 13 1_554 ?
Ge1 Ge1 Gd1 61.22(6) 13 1_554 ?
Ge1 Ge1 Gd1 61.22(6) 13_455 1_554 ?
Gd1 Ge1 Gd1 77.83(3) 13_455 1_554 ?
Gd1 Ge1 Gd1 131.95(4) 13_556 1_554 ?
Gd1 Ge1 Gd1 77.83(3) 13 1_554 ?
Gd1 Ge1 Gd1 131.95(4) 13_456 1_554 ?
Gd1 Ge1 Gd1 79.42(5) . 1_554 ?
Al1 Ge2 Al1 137.1(11) . 1_556 ?
Al1 Ge2 Ge2 111.5(6) . 9_666 ?
Al1 Ge2 Ge2 111.5(6) 1_556 9_666 ?
Al1 Ge2 Ge3 47.6(2) . . ?
Al1 Ge2 Ge3 131.9(2) 1_556 . ?
Ge2 Ge2 Ge3 90.47(6) 9_666 . ?
Al1 Ge2 Ge3 131.9(2) . 1_656 ?
Al1 Ge2 Ge3 47.6(2) 1_556 1_656 ?
Ge2 Ge2 Ge3 90.47(6) 9_666 1_656 ?
Ge3 Ge2 Ge3 179.07(12) . 1_656 ?
Al1 Ge2 Ge3 131.9(2) . 1_556 ?
Al1 Ge2 Ge3 47.6(2) 1_556 1_556 ?
Ge2 Ge2 Ge3 90.47(6) 9_666 1_556 ?
Ge3 Ge2 Ge3 92.231(17) . 1_556 ?
Ge3 Ge2 Ge3 87.761(17) 1_656 1_556 ?
Al1 Ge2 Ge3 47.6(2) . 1_655 ?
Al1 Ge2 Ge3 131.9(2) 1_556 1_655 ?
Ge2 Ge2 Ge3 90.47(6) 9_666 1_655 ?
Ge3 Ge2 Ge3 87.761(17) . 1_655 ?
Ge3 Ge2 Ge3 92.231(17) 1_656 1_655 ?
Ge3 Ge2 Ge3 179.07(12) 1_556 1_655 ?
Al1 Ge2 Gd1 74.1(4) . . ?
Al1 Ge2 Gd1 74.1(4) 1_556 . ?
Ge2 Ge2 Gd1 138.63(3) 9_666 . ?
Ge3 Ge2 Gd1 62.34(4) . . ?
Ge3 Ge2 Gd1 116.88(7) 1_656 . ?
Ge3 Ge2 Gd1 62.34(4) 1_556 . ?
Ge3 Ge2 Gd1 116.88(7) 1_655 . ?
Al1 Ge2 Gd1 74.1(4) . 1_655 ?
Al1 Ge2 Gd1 74.1(4) 1_556 1_655 ?
Ge2 Ge2 Gd1 138.63(3) 9_666 1_655 ?
Ge3 Ge2 Gd1 116.88(7) . 1_655 ?
Ge3 Ge2 Gd1 62.34(4) 1_656 1_655 ?
Ge3 Ge2 Gd1 116.88(7) 1_556 1_655 ?
Ge3 Ge2 Gd1 62.34(4) 1_655 1_655 ?
Gd1 Ge2 Gd1 82.75(6) . 1_655 ?
Al1 Ge3 Al1 136.7(12) 1_455 . ?
Al1 Ge3 Ge3 111.7(6) 1_455 9_565 ?
Al1 Ge3 Ge3 111.7(6) . 9_565 ?
Al1 Ge3 Ge2 130.33(19) 1_455 . ?
Al1 Ge3 Ge2 50.1(2) . . ?
Ge3 Ge3 Ge2 89.53(6) 9_565 . ?
Al1 Ge3 Ge2 50.1(2) 1_455 1_454 ?
Al1 Ge3 Ge2 130.33(19) . 1_454 ?
Ge3 Ge3 Ge2 89.53(6) 9_565 1_454 ?
Ge2 Ge3 Ge2 179.07(12) . 1_454 ?
Al1 Ge3 Ge2 50.1(2) 1_455 1_455 ?
Al1 Ge3 Ge2 130.33(19) . 1_455 ?
Ge3 Ge3 Ge2 89.53(6) 9_565 1_455 ?
Ge2 Ge3 Ge2 87.761(17) . 1_455 ?
Ge2 Ge3 Ge2 92.231(17) 1_454 1_455 ?
Al1 Ge3 Ge2 130.33(19) 1_455 1_554 ?
Al1 Ge3 Ge2 50.1(2) . 1_554 ?
Ge3 Ge3 Ge2 89.53(6) 9_565 1_554 ?
Ge2 Ge3 Ge2 92.231(17) . 1_554 ?
Ge2 Ge3 Ge2 87.761(17) 1_454 1_554 ?
Ge2 Ge3 Ge2 179.07(12) 1_455 1_554 ?
Al1 Ge3 Gd1 74.3(4) 1_455 1_554 ?
Al1 Ge3 Gd1 74.3(4) . 1_554 ?
Ge3 Ge3 Gd1 137.22(3) 9_565 1_554 ?
Ge2 Ge3 Gd1 119.70(7) . 1_554 ?
Ge2 Ge3 Gd1 61.08(4) 1_454 1_554 ?
Ge2 Ge3 Gd1 119.70(7) 1_455 1_554 ?
Ge2 Ge3 Gd1 61.08(4) 1_554 1_554 ?
Al1 Ge3 Gd1 74.3(4) 1_455 . ?
Al1 Ge3 Gd1 74.3(4) . . ?
Ge3 Ge3 Gd1 137.22(3) 9_565 . ?
Ge2 Ge3 Gd1 61.08(4) . . ?
Ge2 Ge3 Gd1 119.70(7) 1_454 . ?
Ge2 Ge3 Gd1 61.08(4) 1_455 . ?
Ge2 Ge3 Gd1 119.70(7) 1_554 . ?
Gd1 Ge3 Gd1 85.56(7) 1_554 . ?
Ge3 Al1 Ge3 136.7(12) 1_655 . ?
Ge3 Al1 Ge2 82.2(4) 1_655 . ?
Ge3 Al1 Ge2 82.2(4) . . ?
Ge3 Al1 Ge2 82.2(4) 1_655 1_554 ?
Ge3 Al1 Ge2 82.2(4) . 1_554 ?
Ge2 Al1 Ge2 137.1(11) . 1_554 ?
Ge3 Al1 Ge1 111.7(6) 1_655 13 ?
Ge3 Al1 Ge1 111.7(6) . 13 ?
Ge2 Al1 Ge1 111.5(6) . 13 ?
Ge2 Al1 Ge1 111.5(6) 1_554 13 ?
Ge3 Al1 Gd1 137.85(15) 1_655 1_554 ?
Ge3 Al1 Gd1 65.84(17) . 1_554 ?
Ge2 Al1 Gd1 139.79(15) . 1_554 ?
Ge2 Al1 Gd1 64.25(16) 1_554 1_554 ?
Ge1 Al1 Gd1 63.3(4) 13 1_554 ?
Ge3 Al1 Gd1 137.85(15) 1_655 . ?
Ge3 Al1 Gd1 65.84(17) . . ?
Ge2 Al1 Gd1 64.25(16) . . ?
Ge2 Al1 Gd1 139.79(15) 1_554 . ?
Ge1 Al1 Gd1 63.3(4) 13 . ?
Gd1 Al1 Gd1 80.1(3) 1_554 . ?
Ge3 Al1 Gd1 65.84(17) 1_655 1_655 ?
Ge3 Al1 Gd1 137.85(15) . 1_655 ?
Ge2 Al1 Gd1 64.25(16) . 1_655 ?
Ge2 Al1 Gd1 139.79(15) 1_554 1_655 ?
Ge1 Al1 Gd1 63.3(4) 13 1_655 ?
Gd1 Al1 Gd1 126.6(7) 1_554 1_655 ?
Gd1 Al1 Gd1 76.5(3) . 1_655 ?
Ge3 Al1 Gd1 65.84(17) 1_655 1_654 ?
Ge3 Al1 Gd1 137.85(15) . 1_654 ?
Ge2 Al1 Gd1 139.79(15) . 1_654 ?
Ge2 Al1 Gd1 64.25(16) 1_554 1_654 ?
Ge1 Al1 Gd1 63.3(4) 13 1_654 ?
Gd1 Al1 Gd1 76.5(3) 1_554 1_654 ?
Gd1 Al1 Gd1 126.6(7) . 1_654 ?
Gd1 Al1 Gd1 80.1(3) 1_655 1_654 ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         2.597
_refine_diff_density_min         -2.970
_refine_diff_density_rms         0.378

# start Validation Reply Form
_vrf_PLAT213_Gd                  
;
PROBLEM: Atom Al1             has ADP max/min Ratio .....        6.2 oblate
RESPONSE: Al1 site is less than 1/4 occupied
;
####################################################################### 
# 
# 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_Nd
_database_code_depnum_ccdc_archive 'CCDC 1550086'
_audit_update_record             
;
2017-05-15 deposited with the CCDC.
2017-06-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Al0.38 Ge3 Nd'
_chemical_formula_weight         372.40

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge 0.1547 1.8001 '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'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Cmmm

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'

_cell_length_a                   4.074(2)
_cell_length_b                   21.019(11)
_cell_length_c                   4.261(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     364.9(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    1362
_cell_measurement_theta_min      3.88
_cell_measurement_theta_max      27.58

_exptl_crystal_description       irregular
_exptl_crystal_colour            grey-silver
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    6.778
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             644
_exptl_absorpt_coefficient_mu    38.283
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2036
_exptl_absorpt_correction_T_max  0.4602
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            2196
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_av_sigmaI/netI    0.0123
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_theta_min         1.94
_diffrn_reflns_theta_max         26.32
_reflns_number_total             251
_reflns_number_gt                245
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0000P)²+69.3952P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   ?
_refine_ls_hydrogen_treatment    ?
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0021(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         251
_refine_ls_number_parameters     23
_refine_ls_number_restraints     11
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0363
_refine_ls_wR_factor_ref         0.0773
_refine_ls_wR_factor_gt          0.0771
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_restrained_S_all      1.302
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Nd1 Nd 0.0000 0.33270(6) 0.5000 0.0051(5) Uani 1 4 d SU . .
Ge1 Ge 0.0000 0.21256(12) 0.0000 0.0087(7) Uani 1 4 d SU . .
Ge2 Ge 0.5000 0.44276(14) 0.5000 0.0443(13) Uani 1 4 d SU . .
Ge3 Ge 0.0000 0.44193(15) 0.0000 0.0524(16) Uani 1 4 d SU . .
Al1 Al 0.5000 0.4031(11) 0.0000 0.040(5) Uani 0.39(4) 4 d SPU . .


_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
Nd1 Ge2 3.082(3) . ?
Nd1 Ge2 3.082(3) 1_455 ?
Nd1 Ge1 3.0976(13) 13_455 ?
Nd1 Ge1 3.0976(13) 13_556 ?
Nd1 Ge1 3.0976(13) 13_456 ?
Nd1 Ge1 3.0976(13) 13 ?
Nd1 Ge3 3.132(3) 1_556 ?
Nd1 Ge3 3.132(3) . ?
Nd1 Ge1 3.304(2) . ?
Nd1 Ge1 3.304(2) 1_556 ?
Nd1 Al1 3.298(11) 1_556 ?
Nd1 Al1 3.298(11) 1_455 ?
Ge1 Al1 2.43(2) 13 ?
Ge1 Ge1 2.574(3) 13 ?
Ge1 Ge1 2.574(3) 13_455 ?
Ge1 Nd1 3.0976(13) 13_455 ?
Ge1 Nd1 3.0976(13) 13_556 ?
Ge1 Nd1 3.0976(13) 13 ?
Ge1 Nd1 3.0976(13) 13_456 ?
Ge1 Nd1 3.304(2) 1_554 ?
Ge2 Al1 2.288(9) . ?
Ge2 Al1 2.288(9) 1_556 ?
Ge2 Ge2 2.406(6) 9_666 ?
Ge2 Nd1 3.082(3) 1_655 ?
Ge3 Al1 2.195(9) 1_455 ?
Ge3 Al1 2.195(9) . ?
Ge3 Ge3 2.441(6) 9_565 ?
Ge3 Nd1 3.132(3) 1_554 ?
Al1 Ge3 2.195(9) 1_655 ?
Al1 Ge2 2.288(9) 1_554 ?
Al1 Ge1 2.43(2) 13 ?
Al1 Nd1 3.298(11) 1_554 ?
Al1 Nd1 3.298(11) 1_655 ?
Al1 Nd1 3.298(11) 1_654 ?

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
Ge2 Nd1 Ge2 82.74(9) . 1_455 ?
Ge2 Nd1 Ge1 131.69(5) . 13_455 ?
Ge2 Nd1 Ge1 78.22(6) 1_455 13_455 ?
Ge2 Nd1 Ge1 78.22(6) . 13_556 ?
Ge2 Nd1 Ge1 131.69(5) 1_455 13_556 ?
Ge1 Nd1 Ge1 144.23(10) 13_455 13_556 ?
Ge2 Nd1 Ge1 131.69(5) . 13_456 ?
Ge2 Nd1 Ge1 78.22(6) 1_455 13_456 ?
Ge1 Nd1 Ge1 86.92(5) 13_455 13_456 ?
Ge1 Nd1 Ge1 82.25(5) 13_556 13_456 ?
Ge2 Nd1 Ge1 78.22(6) . 13 ?
Ge2 Nd1 Ge1 131.69(5) 1_455 13 ?
Ge1 Nd1 Ge1 82.25(5) 13_455 13 ?
Ge1 Nd1 Ge1 86.92(5) 13_556 13 ?
Ge1 Nd1 Ge1 144.23(10) 13_456 13 ?
Ge2 Nd1 Ge3 56.63(4) . 1_556 ?
Ge2 Nd1 Ge3 56.63(4) 1_455 1_556 ?
Ge1 Nd1 Ge3 133.87(5) 13_455 1_556 ?
Ge1 Nd1 Ge3 75.95(6) 13_556 1_556 ?
Ge1 Nd1 Ge3 75.95(6) 13_456 1_556 ?
Ge1 Nd1 Ge3 133.87(5) 13 1_556 ?
Ge2 Nd1 Ge3 56.63(4) . . ?
Ge2 Nd1 Ge3 56.63(4) 1_455 . ?
Ge1 Nd1 Ge3 75.95(6) 13_455 . ?
Ge1 Nd1 Ge3 133.87(5) 13_556 . ?
Ge1 Nd1 Ge3 133.87(5) 13_456 . ?
Ge1 Nd1 Ge3 75.95(6) 13 . ?
Ge3 Nd1 Ge3 85.72(9) 1_556 . ?
Ge2 Nd1 Ge1 125.00(4) . . ?
Ge2 Nd1 Ge1 125.00(4) 1_455 . ?
Ge1 Nd1 Ge1 47.29(5) 13_455 . ?
Ge1 Nd1 Ge1 102.06(4) 13_556 . ?
Ge1 Nd1 Ge1 102.06(4) 13_456 . ?
Ge1 Nd1 Ge1 47.29(5) 13 . ?
Ge3 Nd1 Ge1 177.30(6) 1_556 . ?
Ge3 Nd1 Ge1 96.98(6) . . ?
Ge2 Nd1 Ge1 125.00(4) . 1_556 ?
Ge2 Nd1 Ge1 125.00(4) 1_455 1_556 ?
Ge1 Nd1 Ge1 102.06(4) 13_455 1_556 ?
Ge1 Nd1 Ge1 47.29(5) 13_556 1_556 ?
Ge1 Nd1 Ge1 47.29(5) 13_456 1_556 ?
Ge1 Nd1 Ge1 102.06(4) 13 1_556 ?
Ge3 Nd1 Ge1 96.98(6) 1_556 1_556 ?
Ge3 Nd1 Ge1 177.30(6) . 1_556 ?
Ge1 Nd1 Ge1 80.32(8) . 1_556 ?
Ge2 Nd1 Al1 41.9(3) . 1_556 ?
Ge2 Nd1 Al1 94.1(3) 1_455 1_556 ?
Ge1 Nd1 Al1 171.2(4) 13_455 1_556 ?
Ge1 Nd1 Al1 44.5(4) 13_556 1_556 ?
Ge1 Nd1 Al1 95.71(12) 13_456 1_556 ?
Ge1 Nd1 Al1 100.13(10) 13 1_556 ?
Ge3 Nd1 Al1 39.8(3) 1_556 1_556 ?
Ge3 Nd1 Al1 96.4(3) . 1_556 ?
Ge1 Nd1 Al1 139.4(3) . 1_556 ?
Ge1 Nd1 Al1 85.8(3) 1_556 1_556 ?
Ge2 Nd1 Al1 94.1(3) . 1_455 ?
Ge2 Nd1 Al1 41.9(3) 1_455 1_455 ?
Ge1 Nd1 Al1 44.5(4) 13_455 1_455 ?
Ge1 Nd1 Al1 171.2(4) 13_556 1_455 ?
Ge1 Nd1 Al1 100.13(10) 13_456 1_455 ?
Ge1 Nd1 Al1 95.71(12) 13 1_455 ?
Ge3 Nd1 Al1 96.4(3) 1_556 1_455 ?
Ge3 Nd1 Al1 39.8(3) . 1_455 ?
Ge1 Nd1 Al1 85.8(3) . 1_455 ?
Ge1 Nd1 Al1 139.4(3) 1_556 1_455 ?
Al1 Nd1 Al1 126.7(7) 1_556 1_455 ?
Al1 Ge1 Ge1 127.69(9) 13 13 ?
Al1 Ge1 Ge1 127.69(9) 13 13_455 ?
Ge1 Ge1 Ge1 104.62(19) 13 13_455 ?
Al1 Ge1 Nd1 72.12(5) 13 13_455 ?
Ge1 Ge1 Nd1 135.09(5) 13 13_455 ?
Ge1 Ge1 Nd1 70.57(4) 13_455 13_455 ?
Al1 Ge1 Nd1 72.12(5) 13 13_556 ?
Ge1 Ge1 Nd1 70.57(4) 13 13_556 ?
Ge1 Ge1 Nd1 135.09(5) 13_455 13_556 ?
Nd1 Ge1 Nd1 144.23(10) 13_455 13_556 ?
Al1 Ge1 Nd1 72.12(5) 13 13 ?
Ge1 Ge1 Nd1 70.57(4) 13 13 ?
Ge1 Ge1 Nd1 135.09(5) 13_455 13 ?
Nd1 Ge1 Nd1 82.25(5) 13_455 13 ?
Nd1 Ge1 Nd1 86.92(5) 13_556 13 ?
Al1 Ge1 Nd1 72.12(5) 13 13_456 ?
Ge1 Ge1 Nd1 135.09(5) 13 13_456 ?
Ge1 Ge1 Nd1 70.57(4) 13_455 13_456 ?
Nd1 Ge1 Nd1 86.92(5) 13_455 13_456 ?
Nd1 Ge1 Nd1 82.25(5) 13_556 13_456 ?
Nd1 Ge1 Nd1 144.23(10) 13 13_456 ?
Al1 Ge1 Nd1 139.84(4) 13 . ?
Ge1 Ge1 Nd1 62.14(8) 13 . ?
Ge1 Ge1 Nd1 62.14(8) 13_455 . ?
Nd1 Ge1 Nd1 132.71(5) 13_455 . ?
Nd1 Ge1 Nd1 77.94(4) 13_556 . ?
Nd1 Ge1 Nd1 132.71(5) 13 . ?
Nd1 Ge1 Nd1 77.94(4) 13_456 . ?
Al1 Ge1 Nd1 139.84(4) 13 1_554 ?
Ge1 Ge1 Nd1 62.14(8) 13 1_554 ?
Ge1 Ge1 Nd1 62.14(8) 13_455 1_554 ?
Nd1 Ge1 Nd1 77.94(4) 13_455 1_554 ?
Nd1 Ge1 Nd1 132.71(5) 13_556 1_554 ?
Nd1 Ge1 Nd1 77.94(4) 13 1_554 ?
Nd1 Ge1 Nd1 132.71(5) 13_456 1_554 ?
Nd1 Ge1 Nd1 80.32(8) . 1_554 ?
Al1 Ge2 Al1 137.2(11) . 1_556 ?
Al1 Ge2 Ge2 111.4(6) . 9_666 ?
Al1 Ge2 Ge2 111.4(6) 1_556 9_666 ?
Al1 Ge2 Nd1 74.1(4) . . ?
Al1 Ge2 Nd1 74.1(4) 1_556 . ?
Ge2 Ge2 Nd1 138.63(4) 9_666 . ?
Al1 Ge2 Nd1 74.1(4) . 1_655 ?
Al1 Ge2 Nd1 74.1(4) 1_556 1_655 ?
Ge2 Ge2 Nd1 138.63(4) 9_666 1_655 ?
Nd1 Ge2 Nd1 82.74(9) . 1_655 ?
Al1 Ge3 Al1 136.3(12) 1_455 . ?
Al1 Ge3 Ge3 111.9(6) 1_455 9_565 ?
Al1 Ge3 Ge3 111.9(6) . 9_565 ?
Al1 Ge3 Nd1 74.2(4) 1_455 1_554 ?
Al1 Ge3 Nd1 74.2(4) . 1_554 ?
Ge3 Ge3 Nd1 137.14(5) 9_565 1_554 ?
Al1 Ge3 Nd1 74.2(4) 1_455 . ?
Al1 Ge3 Nd1 74.2(4) . . ?
Ge3 Ge3 Nd1 137.14(5) 9_565 . ?
Nd1 Ge3 Nd1 85.72(9) 1_554 . ?
Ge3 Al1 Ge3 136.3(12) 1_655 . ?
Ge3 Al1 Ge2 82.2(4) 1_655 . ?
Ge3 Al1 Ge2 82.2(4) . . ?
Ge3 Al1 Ge2 82.2(4) 1_655 1_554 ?
Ge3 Al1 Ge2 82.2(4) . 1_554 ?
Ge2 Al1 Ge2 137.2(11) . 1_554 ?
Ge3 Al1 Ge1 111.9(6) 1_655 13 ?
Ge3 Al1 Ge1 111.9(6) . 13 ?
Ge2 Al1 Ge1 111.4(6) . 13 ?
Ge2 Al1 Ge1 111.4(6) 1_554 13 ?
Ge3 Al1 Nd1 137.75(14) 1_655 1_554 ?
Ge3 Al1 Nd1 66.02(17) . 1_554 ?
Ge2 Al1 Nd1 139.91(15) . 1_554 ?
Ge2 Al1 Nd1 64.02(16) 1_554 1_554 ?
Ge1 Al1 Nd1 63.4(4) 13 1_554 ?
Ge3 Al1 Nd1 137.75(14) 1_655 . ?
Ge3 Al1 Nd1 66.02(17) . . ?
Ge2 Al1 Nd1 64.02(16) . . ?
Ge2 Al1 Nd1 139.91(15) 1_554 . ?
Ge1 Al1 Nd1 63.4(4) 13 . ?
Nd1 Al1 Nd1 80.5(3) 1_554 . ?
Ge3 Al1 Nd1 66.02(17) 1_655 1_655 ?
Ge3 Al1 Nd1 137.75(14) . 1_655 ?
Ge2 Al1 Nd1 64.02(16) . 1_655 ?
Ge2 Al1 Nd1 139.91(15) 1_554 1_655 ?
Ge1 Al1 Nd1 63.4(4) 13 1_655 ?
Nd1 Al1 Nd1 126.7(7) 1_554 1_655 ?
Nd1 Al1 Nd1 76.3(3) . 1_655 ?
Ge3 Al1 Nd1 66.02(17) 1_655 1_654 ?
Ge3 Al1 Nd1 137.75(14) . 1_654 ?
Ge2 Al1 Nd1 139.91(15) . 1_654 ?
Ge2 Al1 Nd1 64.02(16) 1_554 1_654 ?
Ge1 Al1 Nd1 63.4(4) 13 1_654 ?
Nd1 Al1 Nd1 76.3(3) 1_554 1_654 ?
Nd1 Al1 Nd1 126.7(7) . 1_654 ?
Nd1 Al1 Nd1 80.5(3) 1_655 1_654 ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        26.32
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         4.240
_refine_diff_density_min         -3.929
_refine_diff_density_rms         0.497
####################################################################### 
# 
# 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_Tb
_database_code_depnum_ccdc_archive 'CCDC 1550089'
_audit_update_record             
;
2017-05-15 deposited with the CCDC.
2017-06-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Al0.22 Ge3 Tb'
_chemical_formula_weight         382.49

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge 0.1547 1.8001 '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'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Cmmm

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'

_cell_length_a                   3.9727(18)
_cell_length_b                   20.653(9)
_cell_length_c                   4.1233(19)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     338.3(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    555
_cell_measurement_theta_min      4.94
_cell_measurement_theta_max      29.17

_exptl_crystal_description       irregular
_exptl_crystal_colour            grey-silver
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    7.510
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             655
_exptl_absorpt_coefficient_mu    46.808
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3072
_exptl_absorpt_correction_T_max  0.6518
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            1533
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_av_sigmaI/netI    0.0212
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_theta_min         1.97
_diffrn_reflns_theta_max         26.30
_reflns_number_total             232
_reflns_number_gt                221
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0066P)²+17.2924P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   ?
_refine_ls_hydrogen_treatment    ?
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0028(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         232
_refine_ls_number_parameters     23
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.0256
_refine_ls_R_factor_gt           0.0238
_refine_ls_wR_factor_ref         0.0463
_refine_ls_wR_factor_gt          0.0457
_refine_ls_goodness_of_fit_ref   1.149
_refine_ls_restrained_S_all      1.271
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.007

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.0000 0.33197(4) 0.5000 0.0048(3) Uani 1 4 d SU . .
Ge1 Ge 0.0000 0.21084(8) 0.0000 0.0073(4) Uani 1 4 d SU . .
Ge3 Ge 0.0000 0.44015(10) 0.0000 0.0349(7) Uani 1 4 d SU . .
Ge2 Ge 0.5000 0.44106(9) 0.5000 0.0303(7) Uani 1 4 d SU . .
Al1 Al 0.5000 0.4035(13) 0.0000 0.038(4) Uani 0.21(2) 4 d SPU . .


_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
Tb1 Ge1 2.9963(10) 13_455 ?
Tb1 Ge1 2.9963(11) 13_556 ?
Tb1 Ge1 2.9963(10) 13_456 ?
Tb1 Ge1 2.9963(10) 13 ?
Tb1 Ge2 3.0036(18) . ?
Tb1 Ge2 3.0036(18) 1_455 ?
Tb1 Ge3 3.0401(18) 1_556 ?
Tb1 Ge3 3.0401(18) . ?
Tb1 Al1 3.221(12) 1_556 ?
Tb1 Al1 3.221(12) 1_455 ?
Tb1 Al1 3.221(12) 1_456 ?
Tb1 Al1 3.221(12) . ?
Ge1 Al1 2.36(3) 13 ?
Ge1 Ge1 2.562(2) 13 ?
Ge1 Ge1 2.562(2) 13_455 ?
Ge1 Tb1 2.9963(10) 13_455 ?
Ge1 Tb1 2.9963(11) 13_556 ?
Ge1 Tb1 2.9963(10) 13 ?
Ge1 Tb1 2.9963(10) 13_456 ?
Ge1 Tb1 3.2418(18) 1_554 ?
Ge3 Al1 2.126(9) 1_455 ?
Ge3 Al1 2.126(9) . ?
Ge3 Ge3 2.472(4) 9_565 ?
Ge3 Ge2 2.8629(9) 1_454 ?
Ge3 Ge2 2.8629(9) . ?
Ge3 Ge2 2.8629(9) 1_455 ?
Ge3 Ge2 2.8629(9) 1_554 ?
Ge3 Tb1 3.0401(18) 1_554 ?
Ge2 Al1 2.203(9) . ?
Ge2 Al1 2.203(9) 1_556 ?
Ge2 Ge2 2.434(4) 9_666 ?
Ge2 Ge3 2.8629(9) 1_656 ?
Ge2 Ge3 2.8629(9) 1_655 ?
Ge2 Ge3 2.8629(9) 1_556 ?
Ge2 Tb1 3.0036(18) 1_655 ?
Al1 Ge3 2.126(9) 1_655 ?
Al1 Ge2 2.203(9) 1_554 ?
Al1 Ge1 2.36(3) 13 ?
Al1 Tb1 3.221(12) 1_554 ?
Al1 Tb1 3.221(12) 1_655 ?
Al1 Tb1 3.221(12) 1_654 ?

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
Ge1 Tb1 Ge1 145.67(7) 13_455 13_556 ?
Ge1 Tb1 Ge1 86.95(4) 13_455 13_456 ?
Ge1 Tb1 Ge1 83.05(4) 13_556 13_456 ?
Ge1 Tb1 Ge1 83.05(4) 13_455 13 ?
Ge1 Tb1 Ge1 86.95(4) 13_556 13 ?
Ge1 Tb1 Ge1 145.67(7) 13_456 13 ?
Ge1 Tb1 Ge2 131.28(3) 13_455 . ?
Ge1 Tb1 Ge2 77.46(4) 13_556 . ?
Ge1 Tb1 Ge2 131.28(3) 13_456 . ?
Ge1 Tb1 Ge2 77.46(4) 13 . ?
Ge1 Tb1 Ge2 77.46(4) 13_455 1_455 ?
Ge1 Tb1 Ge2 131.28(3) 13_556 1_455 ?
Ge1 Tb1 Ge2 77.46(4) 13_456 1_455 ?
Ge1 Tb1 Ge2 131.28(3) 13 1_455 ?
Ge2 Tb1 Ge2 82.80(6) . 1_455 ?
Ge1 Tb1 Ge3 133.12(3) 13_455 1_556 ?
Ge1 Tb1 Ge3 75.54(4) 13_556 1_556 ?
Ge1 Tb1 Ge3 75.54(4) 13_456 1_556 ?
Ge1 Tb1 Ge3 133.12(3) 13 1_556 ?
Ge2 Tb1 Ge3 56.55(3) . 1_556 ?
Ge2 Tb1 Ge3 56.55(3) 1_455 1_556 ?
Ge1 Tb1 Ge3 75.54(4) 13_455 . ?
Ge1 Tb1 Ge3 133.12(3) 13_556 . ?
Ge1 Tb1 Ge3 133.12(3) 13_456 . ?
Ge1 Tb1 Ge3 75.54(4) 13 . ?
Ge2 Tb1 Ge3 56.55(3) . . ?
Ge2 Tb1 Ge3 56.55(3) 1_455 . ?
Ge3 Tb1 Ge3 85.40(6) 1_556 . ?
Ge1 Tb1 Al1 169.9(4) 13_455 1_556 ?
Ge1 Tb1 Al1 44.5(4) 13_556 1_556 ?
Ge1 Tb1 Al1 95.95(12) 13_456 1_556 ?
Ge1 Tb1 Al1 99.61(11) 13 1_556 ?
Ge2 Tb1 Al1 41.3(3) . 1_556 ?
Ge2 Tb1 Al1 93.7(4) 1_455 1_556 ?
Ge3 Tb1 Al1 39.6(3) 1_556 1_556 ?
Ge3 Tb1 Al1 95.6(4) . 1_556 ?
Ge1 Tb1 Al1 44.5(4) 13_455 1_455 ?
Ge1 Tb1 Al1 169.9(4) 13_556 1_455 ?
Ge1 Tb1 Al1 99.61(11) 13_456 1_455 ?
Ge1 Tb1 Al1 95.95(12) 13 1_455 ?
Ge2 Tb1 Al1 93.7(4) . 1_455 ?
Ge2 Tb1 Al1 41.3(3) 1_455 1_455 ?
Ge3 Tb1 Al1 95.6(4) 1_556 1_455 ?
Ge3 Tb1 Al1 39.6(3) . 1_455 ?
Al1 Tb1 Al1 125.4(8) 1_556 1_455 ?
Ge1 Tb1 Al1 99.61(11) 13_455 1_456 ?
Ge1 Tb1 Al1 95.95(12) 13_556 1_456 ?
Ge1 Tb1 Al1 44.5(4) 13_456 1_456 ?
Ge1 Tb1 Al1 169.9(4) 13 1_456 ?
Ge2 Tb1 Al1 93.7(4) . 1_456 ?
Ge2 Tb1 Al1 41.3(3) 1_455 1_456 ?
Ge3 Tb1 Al1 39.6(3) 1_556 1_456 ?
Ge3 Tb1 Al1 95.6(4) . 1_456 ?
Al1 Tb1 Al1 76.1(3) 1_556 1_456 ?
Al1 Tb1 Al1 79.6(4) 1_455 1_456 ?
Ge1 Tb1 Al1 95.95(12) 13_455 . ?
Ge1 Tb1 Al1 99.61(11) 13_556 . ?
Ge1 Tb1 Al1 169.9(4) 13_456 . ?
Ge1 Tb1 Al1 44.5(4) 13 . ?
Ge2 Tb1 Al1 41.3(3) . . ?
Ge2 Tb1 Al1 93.7(4) 1_455 . ?
Ge3 Tb1 Al1 95.6(4) 1_556 . ?
Ge3 Tb1 Al1 39.6(3) . . ?
Al1 Tb1 Al1 79.6(4) 1_556 . ?
Al1 Tb1 Al1 76.1(3) 1_455 . ?
Al1 Tb1 Al1 125.4(8) 1_456 . ?
Al1 Ge1 Ge1 129.16(6) 13 13 ?
Al1 Ge1 Ge1 129.16(6) 13 13_455 ?
Ge1 Ge1 Ge1 101.68(12) 13 13_455 ?
Al1 Ge1 Tb1 72.84(4) 13 13_455 ?
Ge1 Ge1 Tb1 134.46(4) 13 13_455 ?
Ge1 Ge1 Tb1 70.87(3) 13_455 13_455 ?
Al1 Ge1 Tb1 72.84(4) 13 13_556 ?
Ge1 Ge1 Tb1 70.87(3) 13 13_556 ?
Ge1 Ge1 Tb1 134.46(4) 13_455 13_556 ?
Tb1 Ge1 Tb1 145.67(7) 13_455 13_556 ?
Al1 Ge1 Tb1 72.84(4) 13 13 ?
Ge1 Ge1 Tb1 70.87(3) 13 13 ?
Ge1 Ge1 Tb1 134.46(4) 13_455 13 ?
Tb1 Ge1 Tb1 83.05(4) 13_455 13 ?
Tb1 Ge1 Tb1 86.95(4) 13_556 13 ?
Al1 Ge1 Tb1 72.84(4) 13 13_456 ?
Ge1 Ge1 Tb1 134.46(4) 13 13_456 ?
Ge1 Ge1 Tb1 70.87(3) 13_455 13_456 ?
Tb1 Ge1 Tb1 86.95(4) 13_455 13_456 ?
Tb1 Ge1 Tb1 83.05(4) 13_556 13_456 ?
Tb1 Ge1 Tb1 145.67(7) 13 13_456 ?
Al1 Ge1 Tb1 140.51(3) 13 . ?
Ge1 Ge1 Tb1 60.84(5) 13 . ?
Ge1 Ge1 Tb1 60.84(5) 13_455 . ?
Tb1 Ge1 Tb1 131.71(4) 13_455 . ?
Tb1 Ge1 Tb1 77.89(3) 13_556 . ?
Tb1 Ge1 Tb1 131.71(4) 13 . ?
Tb1 Ge1 Tb1 77.89(3) 13_456 . ?
Al1 Ge1 Tb1 140.51(3) 13 1_554 ?
Ge1 Ge1 Tb1 60.84(5) 13 1_554 ?
Ge1 Ge1 Tb1 60.84(5) 13_455 1_554 ?
Tb1 Ge1 Tb1 77.89(3) 13_455 1_554 ?
Tb1 Ge1 Tb1 131.71(4) 13_556 1_554 ?
Tb1 Ge1 Tb1 77.89(3) 13 1_554 ?
Tb1 Ge1 Tb1 131.71(4) 13_456 1_554 ?
Tb1 Ge1 Tb1 78.98(5) . 1_554 ?
Al1 Ge3 Al1 138.3(13) 1_455 . ?
Al1 Ge3 Ge3 110.9(6) 1_455 9_565 ?
Al1 Ge3 Ge3 110.9(6) . 9_565 ?
Al1 Ge3 Ge2 49.8(2) 1_455 1_454 ?
Al1 Ge3 Ge2 130.6(2) . 1_454 ?
Ge3 Ge3 Ge2 89.62(6) 9_565 1_454 ?
Al1 Ge3 Ge2 130.6(2) 1_455 . ?
Al1 Ge3 Ge2 49.8(2) . . ?
Ge3 Ge3 Ge2 89.62(6) 9_565 . ?
Ge2 Ge3 Ge2 179.25(11) 1_454 . ?
Al1 Ge3 Ge2 49.8(2) 1_455 1_455 ?
Al1 Ge3 Ge2 130.6(2) . 1_455 ?
Ge3 Ge3 Ge2 89.62(6) 9_565 1_455 ?
Ge2 Ge3 Ge2 92.13(4) 1_454 1_455 ?
Ge2 Ge3 Ge2 87.87(4) . 1_455 ?
Al1 Ge3 Ge2 130.6(2) 1_455 1_554 ?
Al1 Ge3 Ge2 49.8(2) . 1_554 ?
Ge3 Ge3 Ge2 89.62(6) 9_565 1_554 ?
Ge2 Ge3 Ge2 87.87(4) 1_454 1_554 ?
Ge2 Ge3 Ge2 92.13(4) . 1_554 ?
Ge2 Ge3 Ge2 179.25(11) 1_455 1_554 ?
Al1 Ge3 Tb1 74.8(5) 1_455 1_554 ?
Al1 Ge3 Tb1 74.8(5) . 1_554 ?
Ge3 Ge3 Tb1 137.30(3) 9_565 1_554 ?
Ge2 Ge3 Tb1 61.08(4) 1_454 1_554 ?
Ge2 Ge3 Tb1 119.55(6) . 1_554 ?
Ge2 Ge3 Tb1 119.55(6) 1_455 1_554 ?
Ge2 Ge3 Tb1 61.08(4) 1_554 1_554 ?
Al1 Ge3 Tb1 74.8(5) 1_455 . ?
Al1 Ge3 Tb1 74.8(5) . . ?
Ge3 Ge3 Tb1 137.30(3) 9_565 . ?
Ge2 Ge3 Tb1 119.55(6) 1_454 . ?
Ge2 Ge3 Tb1 61.08(4) . . ?
Ge2 Ge3 Tb1 61.08(4) 1_455 . ?
Ge2 Ge3 Tb1 119.55(6) 1_554 . ?
Tb1 Ge3 Tb1 85.40(6) 1_554 . ?
Al1 Ge2 Al1 138.8(13) . 1_556 ?
Al1 Ge2 Ge2 110.6(6) . 9_666 ?
Al1 Ge2 Ge2 110.6(6) 1_556 9_666 ?
Al1 Ge2 Ge3 47.4(2) . . ?
Al1 Ge2 Ge3 132.2(2) 1_556 . ?
Ge2 Ge2 Ge3 90.38(6) 9_666 . ?
Al1 Ge2 Ge3 132.2(2) . 1_656 ?
Al1 Ge2 Ge3 47.4(2) 1_556 1_656 ?
Ge2 Ge2 Ge3 90.38(6) 9_666 1_656 ?
Ge3 Ge2 Ge3 179.25(11) . 1_656 ?
Al1 Ge2 Ge3 47.4(2) . 1_655 ?
Al1 Ge2 Ge3 132.2(2) 1_556 1_655 ?
Ge2 Ge2 Ge3 90.38(6) 9_666 1_655 ?
Ge3 Ge2 Ge3 87.87(4) . 1_655 ?
Ge3 Ge2 Ge3 92.13(4) 1_656 1_655 ?
Al1 Ge2 Ge3 132.2(2) . 1_556 ?
Al1 Ge2 Ge3 47.4(2) 1_556 1_556 ?
Ge2 Ge2 Ge3 90.38(6) 9_666 1_556 ?
Ge3 Ge2 Ge3 92.13(4) . 1_556 ?
Ge3 Ge2 Ge3 87.87(4) 1_656 1_556 ?
Ge3 Ge2 Ge3 179.25(11) 1_655 1_556 ?
Al1 Ge2 Tb1 74.7(5) . . ?
Al1 Ge2 Tb1 74.7(5) 1_556 . ?
Ge2 Ge2 Tb1 138.60(3) 9_666 . ?
Ge3 Ge2 Tb1 62.37(4) . . ?
Ge3 Ge2 Tb1 116.99(6) 1_656 . ?
Ge3 Ge2 Tb1 116.99(6) 1_655 . ?
Ge3 Ge2 Tb1 62.37(4) 1_556 . ?
Al1 Ge2 Tb1 74.7(5) . 1_655 ?
Al1 Ge2 Tb1 74.7(5) 1_556 1_655 ?
Ge2 Ge2 Tb1 138.60(3) 9_666 1_655 ?
Ge3 Ge2 Tb1 116.99(6) . 1_655 ?
Ge3 Ge2 Tb1 62.37(4) 1_656 1_655 ?
Ge3 Ge2 Tb1 62.37(4) 1_655 1_655 ?
Ge3 Ge2 Tb1 116.99(6) 1_556 1_655 ?
Tb1 Ge2 Tb1 82.80(6) . 1_655 ?
Ge3 Al1 Ge3 138.3(13) 1_655 . ?
Ge3 Al1 Ge2 82.8(4) 1_655 . ?
Ge3 Al1 Ge2 82.8(4) . . ?
Ge3 Al1 Ge2 82.8(4) 1_655 1_554 ?
Ge3 Al1 Ge2 82.8(4) . 1_554 ?
Ge2 Al1 Ge2 138.8(13) . 1_554 ?
Ge3 Al1 Ge1 110.9(6) 1_655 13 ?
Ge3 Al1 Ge1 110.9(6) . 13 ?
Ge2 Al1 Ge1 110.6(6) . 13 ?
Ge2 Al1 Ge1 110.6(6) 1_554 13 ?
Ge3 Al1 Tb1 137.69(19) 1_655 1_554 ?
Ge3 Al1 Tb1 65.62(19) . 1_554 ?
Ge2 Al1 Tb1 139.5(2) . 1_554 ?
Ge2 Al1 Tb1 64.06(18) 1_554 1_554 ?
Ge1 Al1 Tb1 62.7(4) 13 1_554 ?
Ge3 Al1 Tb1 137.69(19) 1_655 . ?
Ge3 Al1 Tb1 65.62(19) . . ?
Ge2 Al1 Tb1 64.06(18) . . ?
Ge2 Al1 Tb1 139.5(2) 1_554 . ?
Ge1 Al1 Tb1 62.7(4) 13 . ?
Tb1 Al1 Tb1 79.6(4) 1_554 . ?
Ge3 Al1 Tb1 65.62(19) 1_655 1_655 ?
Ge3 Al1 Tb1 137.69(19) . 1_655 ?
Ge2 Al1 Tb1 64.06(18) . 1_655 ?
Ge2 Al1 Tb1 139.5(2) 1_554 1_655 ?
Ge1 Al1 Tb1 62.7(4) 13 1_655 ?
Tb1 Al1 Tb1 125.4(8) 1_554 1_655 ?
Tb1 Al1 Tb1 76.1(3) . 1_655 ?
Ge3 Al1 Tb1 65.62(19) 1_655 1_654 ?
Ge3 Al1 Tb1 137.69(19) . 1_654 ?
Ge2 Al1 Tb1 139.5(2) . 1_654 ?
Ge2 Al1 Tb1 64.06(18) 1_554 1_654 ?
Ge1 Al1 Tb1 62.7(4) 13 1_654 ?
Tb1 Al1 Tb1 76.1(3) 1_554 1_654 ?
Tb1 Al1 Tb1 125.4(8) . 1_654 ?
Tb1 Al1 Tb1 79.6(4) 1_655 1_654 ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        26.30
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         2.266
_refine_diff_density_min         -1.938
_refine_diff_density_rms         0.338

# start Validation Reply Form
_vrf_PLAT213_Tb                  
;
PROBLEM: Atom Al1             has ADP max/min Ratio .....        8.0 oblate
RESPONSE: Al1 site is less than 1/4 occupied
;
####################################################################### 
# 
# 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_Nd_Cmca
_database_code_depnum_ccdc_archive 'CCDC 1550092'
_audit_update_record             
;
2017-05-15 deposited with the CCDC.
2017-06-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Al0.63 Ge6 Nd2'
_chemical_formula_weight         740.88

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge 0.1547 1.8001 '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'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Cmca

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1, z+1/2'
'-x+1/2, y+1, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y-1/2, -z-1/2'
'x, -y-1/2, z-1/2'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y, -z-1/2'
'x+1/2, -y, z-1/2'
'-x+1/2, y+1/2, z'

_cell_length_a                   8.5058(17)
_cell_length_b                   8.1356(17)
_cell_length_c                   20.999(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1453.2(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    1497
_cell_measurement_theta_min      4.79
_cell_measurement_theta_max      30.36

_exptl_crystal_description       irregular
_exptl_crystal_colour            grey-silver
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      .
_exptl_crystal_density_diffrn    6.773
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2561
_exptl_absorpt_coefficient_mu    38.439
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3918
_exptl_absorpt_correction_T_max  0.6998
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7768
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_av_sigmaI/netI    0.0165
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.94
_diffrn_reflns_theta_max         29.57
_reflns_number_total             1085
_reflns_number_gt                651
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0250P)²+32.5213P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    .
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         1085
_refine_ls_number_parameters     50
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0234
_refine_ls_wR_factor_ref         0.0654
_refine_ls_wR_factor_gt          0.0551
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Nd1 Nd 0.25131(3) 0.12516(17) 0.417297(14) 0.00736(10) Uani 1 1 d . . .
Al1 Al 0.5000 -0.1249(7) 0.3460(2) 0.0076(13) Uani 0.587(12) 2 d SP . .
Ge1 Ge 0.0000 0.0907(2) 0.30794(6) 0.0235(4) Uani 1 2 d S . .
Ge2 Ge 0.0000 0.1219(3) 0.54016(4) 0.00917(19) Uani 1 2 d S . .
Ge3 Ge 0.5000 0.1605(2) 0.30752(6) 0.0228(4) Uani 1 2 d S . .
Ge4 Ge 0.27993(10) 0.3755(2) 0.30705(3) 0.02061(19) Uani 1 1 d . . .
Ge5 Ge 0.5000 0.1277(3) 0.53454(5) 0.00998(19) Uani 1 2 d S . .


_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
Nd1 Ge2 3.067(2) 9_556 ?
Nd1 Ge2 3.084(2) 13_556 ?
Nd1 Ge4 3.0914(18) 16_545 ?
Nd1 Ge4 3.0929(18) . ?
Nd1 Ge5 3.104(2) 13_556 ?
Nd1 Ge5 3.119(2) 9_656 ?
Nd1 Ge3 3.1420(11) . ?
Nd1 Ge1 3.1497(11) . ?
Nd1 Ge5 3.2460(9) . ?
Nd1 Al1 3.295(4) . ?
Nd1 Al1 3.308(4) 5_455 ?
Nd1 Ge2 3.3507(9) . ?
Al1 Ge1 2.448(6) 5_545 ?
Al1 Ge3 2.459(6) . ?
Al1 Ge5 2.509(4) 9_656 ?
Al1 Ge4 2.5176(17) 16_545 ?
Al1 Ge4 2.5176(17) 5_545 ?
Al1 Nd1 3.295(4) 12_655 ?
Al1 Nd1 3.308(4) 16_545 ?
Al1 Nd1 3.308(4) 5_545 ?
Ge1 Al1 2.448(6) 5_455 ?
Ge1 Ge3 2.4903(16) 14_456 ?
Ge1 Ge4 2.563(2) 5_445 ?
Ge1 Ge4 2.563(2) 16_545 ?
Ge1 Nd1 3.1497(11) 12 ?
Ge2 Ge5 2.572(4) 13_556 ?
Ge2 Ge2 2.603(4) 9_556 ?
Ge2 Nd1 3.067(2) 9_556 ?
Ge2 Nd1 3.067(2) 4_556 ?
Ge2 Nd1 3.084(2) 13_556 ?
Ge2 Nd1 3.084(2) 8_456 ?
Ge2 Nd1 3.3508(9) 12 ?
Ge3 Ge1 2.4902(16) 14_556 ?
Ge3 Ge4 2.562(2) 12_655 ?
Ge3 Ge4 2.562(2) . ?
Ge3 Nd1 3.1418(11) 12_655 ?
Ge4 Ge4 2.4497(15) 7_545 ?
Ge4 Al1 2.5176(17) 5_455 ?
Ge4 Ge1 2.563(2) 5 ?
Ge4 Nd1 3.0913(18) 16 ?
Ge5 Al1 2.509(4) 9_656 ?
Ge5 Ge5 2.534(5) 9_656 ?
Ge5 Ge2 2.572(4) 13_556 ?
Ge5 Nd1 3.104(2) 8_556 ?
Ge5 Nd1 3.104(2) 13_556 ?
Ge5 Nd1 3.119(2) 4_556 ?
Ge5 Nd1 3.119(2) 9_656 ?
Ge5 Nd1 3.2461(9) 12_655 ?

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
Ge2 Nd1 Ge2 146.22(4) 9_556 13_556 ?
Ge2 Nd1 Ge4 74.19(5) 9_556 16_545 ?
Ge2 Nd1 Ge4 135.60(3) 13_556 16_545 ?
Ge2 Nd1 Ge4 134.77(3) 9_556 . ?
Ge2 Nd1 Ge4 73.94(5) 13_556 . ?
Ge4 Nd1 Ge4 83.04(3) 16_545 . ?
Ge2 Nd1 Ge5 81.35(3) 9_556 13_556 ?
Ge2 Nd1 Ge5 86.88(7) 13_556 13_556 ?
Ge4 Nd1 Ge5 127.63(3) 16_545 13_556 ?
Ge4 Nd1 Ge5 82.62(5) . 13_556 ?
Ge2 Nd1 Ge5 86.91(7) 9_556 9_656 ?
Ge2 Nd1 Ge5 83.16(3) 13_556 9_656 ?
Ge4 Nd1 Ge5 82.40(5) 16_545 9_656 ?
Ge4 Nd1 Ge5 128.57(3) . 9_656 ?
Ge5 Nd1 Ge5 142.05(4) 13_556 9_656 ?
Ge2 Nd1 Ge3 137.98(6) 9_556 . ?
Ge2 Nd1 Ge3 71.92(4) 13_556 . ?
Ge4 Nd1 Ge3 64.44(4) 16_545 . ?
Ge4 Nd1 Ge3 48.51(4) . . ?
Ge5 Nd1 Ge3 130.04(6) 13_556 . ?
Ge5 Nd1 Ge3 80.89(4) 9_656 . ?
Ge2 Nd1 Ge1 71.40(4) 9_556 . ?
Ge2 Nd1 Ge1 137.40(6) 13_556 . ?
Ge4 Nd1 Ge1 48.49(4) 16_545 . ?
Ge4 Nd1 Ge1 64.30(4) . . ?
Ge5 Nd1 Ge1 80.09(4) 13_556 . ?
Ge5 Nd1 Ge1 129.64(6) 9_656 . ?
Ge3 Nd1 Ge1 85.99(3) . . ?
Ge2 Nd1 Ge5 103.73(4) 9_556 . ?
Ge2 Nd1 Ge5 47.86(8) 13_556 . ?
Ge4 Nd1 Ge5 128.91(6) 16_545 . ?
Ge4 Nd1 Ge5 120.82(6) . . ?
Ge5 Nd1 Ge5 101.39(4) 13_556 . ?
Ge5 Nd1 Ge5 46.86(8) 9_656 . ?
Ge3 Nd1 Ge5 96.73(3) . . ?
Ge1 Nd1 Ge5 174.74(8) . . ?
Ge2 Nd1 Al1 100.09(10) 9_556 . ?
Ge2 Nd1 Al1 95.93(8) 13_556 . ?
Ge4 Nd1 Al1 46.30(6) 16_545 . ?
Ge4 Nd1 Al1 90.91(9) . . ?
Ge5 Nd1 Al1 171.97(7) 13_556 . ?
Ge5 Nd1 Al1 45.95(8) 9_656 . ?
Ge3 Nd1 Al1 44.83(10) . . ?
Ge1 Nd1 Al1 92.84(7) . . ?
Ge5 Nd1 Al1 86.00(7) . . ?
Ge2 Nd1 Al1 94.83(7) 9_556 5_455 ?
Ge2 Nd1 Al1 99.45(10) 13_556 5_455 ?
Ge4 Nd1 Al1 90.54(9) 16_545 5_455 ?
Ge4 Nd1 Al1 46.17(6) . 5_455 ?
Ge5 Nd1 Al1 45.92(8) 13_556 5_455 ?
Ge5 Nd1 Al1 171.99(8) 9_656 5_455 ?
Ge3 Nd1 Al1 92.68(7) . 5_455 ?
Ge1 Nd1 Al1 44.46(10) . 5_455 ?
Ge5 Nd1 Al1 139.50(11) . 5_455 ?
Al1 Nd1 Al1 126.06(13) . 5_455 ?
Ge2 Nd1 Ge2 47.61(8) 9_556 . ?
Ge2 Nd1 Ge2 102.70(4) 13_556 . ?
Ge4 Nd1 Ge2 121.10(6) 16_545 . ?
Ge4 Nd1 Ge2 129.19(6) . . ?
Ge5 Nd1 Ge2 46.76(8) 13_556 . ?
Ge5 Nd1 Ge2 100.24(4) 9_656 . ?
Ge3 Nd1 Ge2 174.40(7) . . ?
Ge1 Nd1 Ge2 97.34(3) . . ?
Ge5 Nd1 Ge2 80.31(2) . . ?
Al1 Nd1 Ge2 138.99(11) . . ?
Al1 Nd1 Ge2 86.63(7) 5_455 . ?
Ge1 Al1 Ge3 141.75(19) 5_545 . ?
Ge1 Al1 Ge5 108.5(2) 5_545 9_656 ?
Ge3 Al1 Ge5 109.7(2) . 9_656 ?
Ge1 Al1 Ge4 83.98(14) 5_545 16_545 ?
Ge3 Al1 Ge4 83.80(13) . 16_545 ?
Ge5 Al1 Ge4 108.96(9) 9_656 16_545 ?
Ge1 Al1 Ge4 83.98(14) 5_545 5_545 ?
Ge3 Al1 Ge4 83.80(13) . 5_545 ?
Ge5 Al1 Ge4 108.96(9) 9_656 5_545 ?
Ge4 Al1 Ge4 142.08(18) 16_545 5_545 ?
Ge1 Al1 Nd1 137.06(10) 5_545 12_655 ?
Ge3 Al1 Nd1 64.29(12) . 12_655 ?
Ge5 Al1 Nd1 63.33(10) 9_656 12_655 ?
Ge4 Al1 Nd1 138.9(2) 16_545 12_655 ?
Ge4 Al1 Nd1 62.59(7) 5_545 12_655 ?
Ge1 Al1 Nd1 137.06(10) 5_545 . ?
Ge3 Al1 Nd1 64.29(12) . . ?
Ge5 Al1 Nd1 63.33(10) 9_656 . ?
Ge4 Al1 Nd1 62.59(7) 16_545 . ?
Ge4 Al1 Nd1 138.9(2) 5_545 . ?
Nd1 Al1 Nd1 79.89(12) 12_655 . ?
Ge1 Al1 Nd1 64.33(11) 5_545 16_545 ?
Ge3 Al1 Nd1 136.82(10) . 16_545 ?
Ge5 Al1 Nd1 62.74(10) 9_656 16_545 ?
Ge4 Al1 Nd1 62.40(7) 16_545 16_545 ?
Ge4 Al1 Nd1 139.4(2) 5_545 16_545 ?
Nd1 Al1 Nd1 126.07(13) 12_655 16_545 ?
Nd1 Al1 Nd1 76.06(5) . 16_545 ?
Ge1 Al1 Nd1 64.33(11) 5_545 5_545 ?
Ge3 Al1 Nd1 136.82(10) . 5_545 ?
Ge5 Al1 Nd1 62.74(10) 9_656 5_545 ?
Ge4 Al1 Nd1 139.4(2) 16_545 5_545 ?
Ge4 Al1 Nd1 62.40(7) 5_545 5_545 ?
Nd1 Al1 Nd1 76.06(5) 12_655 5_545 ?
Nd1 Al1 Nd1 126.07(13) . 5_545 ?
Nd1 Al1 Nd1 80.50(12) 16_545 5_545 ?
Al1 Ge1 Ge3 95.88(12) 5_455 14_456 ?
Al1 Ge1 Ge4 130.40(6) 5_455 5_445 ?
Ge3 Ge1 Ge4 98.55(5) 14_456 5_445 ?
Al1 Ge1 Ge4 130.40(6) 5_455 16_545 ?
Ge3 Ge1 Ge4 98.55(5) 14_456 16_545 ?
Ge4 Ge1 Ge4 93.82(10) 5_445 16_545 ?
Al1 Ge1 Nd1 71.21(8) 5_455 12 ?
Ge3 Ge1 Nd1 133.59(3) 14_456 12 ?
Ge4 Ge1 Nd1 64.57(4) 5_445 12 ?
Ge4 Ge1 Nd1 124.18(6) 16_545 12 ?
Al1 Ge1 Nd1 71.21(8) 5_455 . ?
Ge3 Ge1 Nd1 133.60(3) 14_456 . ?
Ge4 Ge1 Nd1 124.17(6) 5_445 . ?
Ge4 Ge1 Nd1 64.57(4) 16_545 . ?
Nd1 Ge1 Nd1 85.48(4) 12 . ?
Ge5 Ge2 Ge2 102.02(6) 13_556 9_556 ?
Ge5 Ge2 Nd1 134.18(2) 13_556 9_556 ?
Ge2 Ge2 Nd1 71.92(9) 9_556 9_556 ?
Ge5 Ge2 Nd1 134.18(2) 13_556 4_556 ?
Ge2 Ge2 Nd1 71.92(9) 9_556 4_556 ?
Nd1 Ge2 Nd1 88.37(7) 9_556 4_556 ?
Ge5 Ge2 Nd1 69.38(8) 13_556 13_556 ?
Ge2 Ge2 Nd1 134.11(2) 9_556 13_556 ?
Nd1 Ge2 Nd1 146.21(4) 9_556 13_556 ?
Nd1 Ge2 Nd1 82.811(18) 4_556 13_556 ?
Ge5 Ge2 Nd1 69.38(8) 13_556 8_456 ?
Ge2 Ge2 Nd1 134.11(2) 9_556 8_456 ?
Nd1 Ge2 Nd1 82.811(18) 9_556 8_456 ?
Nd1 Ge2 Nd1 146.21(4) 4_556 8_456 ?
Nd1 Ge2 Nd1 86.63(7) 13_556 8_456 ?
Ge5 Ge2 Nd1 61.57(3) 13_556 . ?
Ge2 Ge2 Nd1 60.47(4) 9_556 . ?
Nd1 Ge2 Nd1 132.39(8) 9_556 . ?
Nd1 Ge2 Nd1 77.58(4) 4_556 . ?
Nd1 Ge2 Nd1 77.30(4) 13_556 . ?
Nd1 Ge2 Nd1 130.95(8) 8_456 . ?
Ge5 Ge2 Nd1 61.57(3) 13_556 12 ?
Ge2 Ge2 Nd1 60.47(4) 9_556 12 ?
Nd1 Ge2 Nd1 77.58(4) 9_556 12 ?
Nd1 Ge2 Nd1 132.39(8) 4_556 12 ?
Nd1 Ge2 Nd1 130.95(8) 13_556 12 ?
Nd1 Ge2 Nd1 77.30(4) 8_456 12 ?
Nd1 Ge2 Nd1 79.28(3) . 12 ?
Al1 Ge3 Ge1 96.01(12) . 14_556 ?
Al1 Ge3 Ge4 130.24(5) . 12_655 ?
Ge1 Ge3 Ge4 98.74(5) 14_556 12_655 ?
Al1 Ge3 Ge4 130.24(5) . . ?
Ge1 Ge3 Ge4 98.74(5) 14_556 . ?
Ge4 Ge3 Ge4 93.89(9) 12_655 . ?
Al1 Ge3 Nd1 70.88(8) . 12_655 ?
Ge1 Ge3 Nd1 133.91(3) 14_556 12_655 ?
Ge4 Ge3 Nd1 64.74(4) 12_655 12_655 ?
Ge4 Ge3 Nd1 123.86(6) . 12_655 ?
Al1 Ge3 Nd1 70.88(8) . . ?
Ge1 Ge3 Nd1 133.91(3) 14_556 . ?
Ge4 Ge3 Nd1 123.86(6) 12_655 . ?
Ge4 Ge3 Nd1 64.74(4) . . ?
Nd1 Ge3 Nd1 84.64(4) 12_655 . ?
Ge4 Ge4 Al1 96.96(10) 7_545 5_455 ?
Ge4 Ge4 Ge3 98.95(5) 7_545 . ?
Al1 Ge4 Ge3 133.55(15) 5_455 . ?
Ge4 Ge4 Ge1 99.14(5) 7_545 5 ?
Al1 Ge4 Ge1 133.56(15) 5_455 5 ?
Ge3 Ge4 Ge1 86.14(4) . 5 ?
Ge4 Ge4 Nd1 135.62(4) 7_545 16 ?
Al1 Ge4 Nd1 71.11(12) 5_455 16 ?
Ge3 Ge4 Nd1 120.57(4) . 16 ?
Ge1 Ge4 Nd1 66.95(5) 5 16 ?
Ge4 Ge4 Nd1 135.71(4) 7_545 . ?
Al1 Ge4 Nd1 71.43(12) 5_455 . ?
Ge3 Ge4 Nd1 66.74(5) . . ?
Ge1 Ge4 Nd1 120.12(4) 5 . ?
Nd1 Ge4 Nd1 82.26(3) 16 . ?
Al1 Ge5 Ge5 124.4(2) 9_656 9_656 ?
Al1 Ge5 Ge2 128.1(2) 9_656 13_556 ?
Ge5 Ge5 Ge2 107.48(6) 9_656 13_556 ?
Al1 Ge5 Nd1 71.34(10) 9_656 8_556 ?
Ge5 Ge5 Nd1 135.86(3) 9_656 8_556 ?
Ge2 Ge5 Nd1 71.67(8) 13_556 8_556 ?
Al1 Ge5 Nd1 71.34(10) 9_656 13_556 ?
Ge5 Ge5 Nd1 135.86(3) 9_656 13_556 ?
Ge2 Ge5 Nd1 71.67(8) 13_556 13_556 ?
Nd1 Ge5 Nd1 87.04(7) 8_556 13_556 ?
Al1 Ge5 Nd1 70.72(10) 9_656 4_556 ?
Ge5 Ge5 Nd1 69.21(8) 9_656 4_556 ?
Ge2 Ge5 Nd1 136.08(2) 13_556 4_556 ?
Nd1 Ge5 Nd1 142.05(4) 8_556 4_556 ?
Nd1 Ge5 Nd1 81.636(18) 13_556 4_556 ?
Al1 Ge5 Nd1 70.72(10) 9_656 9_656 ?
Ge5 Ge5 Nd1 69.21(8) 9_656 9_656 ?
Ge2 Ge5 Nd1 136.08(2) 13_556 9_656 ?
Nd1 Ge5 Nd1 81.636(18) 8_556 9_656 ?
Nd1 Ge5 Nd1 142.05(4) 13_556 9_656 ?
Nd1 Ge5 Nd1 85.41(7) 4_556 9_656 ?
Al1 Ge5 Nd1 139.323(15) 9_656 . ?
Ge5 Ge5 Nd1 63.93(4) 9_656 . ?
Ge2 Ge5 Nd1 62.76(3) 13_556 . ?
Nd1 Ge5 Nd1 134.42(8) 8_556 . ?
Nd1 Ge5 Nd1 78.61(4) 13_556 . ?
Nd1 Ge5 Nd1 78.45(4) 4_556 . ?
Nd1 Ge5 Nd1 133.14(8) 9_656 . ?
Al1 Ge5 Nd1 139.325(15) 9_656 12_655 ?
Ge5 Ge5 Nd1 63.93(4) 9_656 12_655 ?
Ge2 Ge5 Nd1 62.76(3) 13_556 12_655 ?
Nd1 Ge5 Nd1 78.61(4) 8_556 12_655 ?
Nd1 Ge5 Nd1 134.42(8) 13_556 12_655 ?
Nd1 Ge5 Nd1 133.14(8) 4_556 12_655 ?
Nd1 Ge5 Nd1 78.46(4) 9_656 12_655 ?
Nd1 Ge5 Nd1 81.33(3) . 12_655 ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        29.57
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.628
_refine_diff_density_min         -2.319
_refine_diff_density_rms         0.345
####################################################################### 
# 
# 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_Dy
_database_code_depnum_ccdc_archive 'CCDC 1550090'
_audit_update_record             
;
2017-05-15 deposited with the CCDC.
2017-06-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Al0.21 Dy Ge3'
_chemical_formula_weight         385.94

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge 0.1547 1.8001 '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'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Cmmm

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'

_cell_length_a                   3.9608(6)
_cell_length_b                   20.577(3)
_cell_length_c                   4.1055(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     334.60(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    1564
_cell_measurement_theta_min      3.96
_cell_measurement_theta_max      29.4

_exptl_crystal_description       irregular
_exptl_crystal_colour            grey-silver
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    7.661
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             659
_exptl_absorpt_coefficient_mu    48.522
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3239
_exptl_absorpt_correction_T_max  0.4437
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            2001
_diffrn_reflns_av_R_equivalents  0.0207
_diffrn_reflns_av_sigmaI/netI    0.0108
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_theta_min         1.98
_diffrn_reflns_theta_max         26.30
_reflns_number_total             229
_reflns_number_gt                225
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0053P)²+18.2264P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   ?
_refine_ls_hydrogen_treatment    ?
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0018(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         229
_refine_ls_number_parameters     23
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.0203
_refine_ls_R_factor_gt           0.0200
_refine_ls_wR_factor_ref         0.0408
_refine_ls_wR_factor_gt          0.0407
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_restrained_S_all      1.247
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.0000 0.33177(3) 0.5000 0.0059(3) Uani 1 4 d SU . .
Ge1 Ge 0.0000 0.21057(7) 0.0000 0.0087(4) Uani 1 4 d SU . .
Ge3 Ge 0.0000 0.43988(8) 0.0000 0.0354(6) Uani 1 4 d SU . .
Ge2 Ge 0.5000 0.44076(8) 0.5000 0.0318(6) Uani 1 4 d SU . .
Al1 Al 0.5000 0.4031(11) 0.0000 0.037(4) Uani 0.206(18) 4 d SPU . .


_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
Dy1 Ge1 2.9824(5) 13_455 ?
Dy1 Ge1 2.9824(5) 13_556 ?
Dy1 Ge1 2.9824(5) 13_456 ?
Dy1 Ge1 2.9824(5) 13 ?
Dy1 Ge2 2.9920(13) . ?
Dy1 Ge2 2.9919(13) 1_455 ?
Dy1 Ge3 3.0269(13) 1_556 ?
Dy1 Ge3 3.0269(13) . ?
Dy1 Al1 3.207(11) 1_556 ?
Dy1 Al1 3.207(11) 1_455 ?
Dy1 Al1 3.207(11) 1_456 ?
Dy1 Al1 3.207(11) . ?
Ge1 Al1 2.34(2) 13 ?
Ge1 Ge1 2.5604(18) 13 ?
Ge1 Ge1 2.5604(18) 13_455 ?
Ge1 Dy1 2.9824(5) 13_455 ?
Ge1 Dy1 2.9824(5) 13_556 ?
Ge1 Dy1 2.9824(5) 13 ?
Ge1 Dy1 2.9824(5) 13_456 ?
Ge1 Dy1 3.2301(12) 1_554 ?
Ge3 Al1 2.120(8) 1_455 ?
Ge3 Al1 2.120(8) . ?
Ge3 Ge3 2.474(3) 9_565 ?
Ge3 Ge2 2.8524(3) . ?
Ge3 Ge2 2.8524(3) 1_454 ?
Ge3 Ge2 2.8524(3) 1_455 ?
Ge3 Ge2 2.8524(3) 1_554 ?
Ge3 Dy1 3.0269(13) 1_554 ?
Ge2 Al1 2.194(8) . ?
Ge2 Al1 2.194(8) 1_556 ?
Ge2 Ge2 2.438(3) 9_666 ?
Ge2 Ge3 2.8524(3) 1_656 ?
Ge2 Ge3 2.8524(3) 1_655 ?
Ge2 Ge3 2.8524(3) 1_556 ?
Ge2 Dy1 2.9920(13) 1_655 ?
Al1 Ge3 2.120(8) 1_655 ?
Al1 Ge2 2.194(8) 1_554 ?
Al1 Ge1 2.34(2) 13 ?
Al1 Dy1 3.207(11) 1_554 ?
Al1 Dy1 3.207(11) 1_655 ?
Al1 Dy1 3.207(11) 1_654 ?

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
Ge1 Dy1 Ge1 146.03(6) 13_455 13_556 ?
Ge1 Dy1 Ge1 86.99(2) 13_455 13_456 ?
Ge1 Dy1 Ge1 83.216(19) 13_556 13_456 ?
Ge1 Dy1 Ge1 83.216(19) 13_455 13 ?
Ge1 Dy1 Ge1 86.99(2) 13_556 13 ?
Ge1 Dy1 Ge1 146.03(6) 13_456 13 ?
Ge1 Dy1 Ge2 131.18(3) 13_455 . ?
Ge1 Dy1 Ge2 77.26(3) 13_556 . ?
Ge1 Dy1 Ge2 131.18(3) 13_456 . ?
Ge1 Dy1 Ge2 77.26(3) 13 . ?
Ge1 Dy1 Ge2 77.26(3) 13_455 1_455 ?
Ge1 Dy1 Ge2 131.18(3) 13_556 1_455 ?
Ge1 Dy1 Ge2 77.26(3) 13_456 1_455 ?
Ge1 Dy1 Ge2 131.18(3) 13 1_455 ?
Ge2 Dy1 Ge2 82.89(5) . 1_455 ?
Ge1 Dy1 Ge3 132.96(3) 13_455 1_556 ?
Ge1 Dy1 Ge3 75.40(3) 13_556 1_556 ?
Ge1 Dy1 Ge3 75.40(3) 13_456 1_556 ?
Ge1 Dy1 Ge3 132.96(3) 13 1_556 ?
Ge2 Dy1 Ge3 56.57(2) . 1_556 ?
Ge2 Dy1 Ge3 56.57(2) 1_455 1_556 ?
Ge1 Dy1 Ge3 75.40(3) 13_455 . ?
Ge1 Dy1 Ge3 132.96(3) 13_556 . ?
Ge1 Dy1 Ge3 132.96(3) 13_456 . ?
Ge1 Dy1 Ge3 75.40(3) 13 . ?
Ge2 Dy1 Ge3 56.57(2) . . ?
Ge2 Dy1 Ge3 56.57(2) 1_455 . ?
Ge3 Dy1 Ge3 85.40(5) 1_556 . ?
Ge1 Dy1 Al1 169.8(4) 13_455 1_556 ?
Ge1 Dy1 Al1 44.2(4) 13_556 1_556 ?
Ge1 Dy1 Al1 95.92(10) 13_456 1_556 ?
Ge1 Dy1 Al1 99.44(9) 13 1_556 ?
Ge2 Dy1 Al1 41.3(3) . 1_556 ?
Ge2 Dy1 Al1 93.8(3) 1_455 1_556 ?
Ge3 Dy1 Al1 39.6(3) 1_556 1_556 ?
Ge3 Dy1 Al1 95.6(3) . 1_556 ?
Ge1 Dy1 Al1 44.2(4) 13_455 1_455 ?
Ge1 Dy1 Al1 169.8(4) 13_556 1_455 ?
Ge1 Dy1 Al1 99.44(9) 13_456 1_455 ?
Ge1 Dy1 Al1 95.92(10) 13 1_455 ?
Ge2 Dy1 Al1 93.8(3) . 1_455 ?
Ge2 Dy1 Al1 41.3(3) 1_455 1_455 ?
Ge3 Dy1 Al1 95.6(3) 1_556 1_455 ?
Ge3 Dy1 Al1 39.6(3) . 1_455 ?
Al1 Dy1 Al1 125.6(7) 1_556 1_455 ?
Ge1 Dy1 Al1 99.44(9) 13_455 1_456 ?
Ge1 Dy1 Al1 95.92(10) 13_556 1_456 ?
Ge1 Dy1 Al1 44.2(4) 13_456 1_456 ?
Ge1 Dy1 Al1 169.8(4) 13 1_456 ?
Ge2 Dy1 Al1 93.8(3) . 1_456 ?
Ge2 Dy1 Al1 41.3(3) 1_455 1_456 ?
Ge3 Dy1 Al1 39.6(3) 1_556 1_456 ?
Ge3 Dy1 Al1 95.6(3) . 1_456 ?
Al1 Dy1 Al1 76.3(3) 1_556 1_456 ?
Al1 Dy1 Al1 79.6(3) 1_455 1_456 ?
Ge1 Dy1 Al1 95.92(10) 13_455 . ?
Ge1 Dy1 Al1 99.44(9) 13_556 . ?
Ge1 Dy1 Al1 169.8(4) 13_456 . ?
Ge1 Dy1 Al1 44.2(4) 13 . ?
Ge2 Dy1 Al1 41.3(3) . . ?
Ge2 Dy1 Al1 93.8(3) 1_455 . ?
Ge3 Dy1 Al1 95.6(3) 1_556 . ?
Ge3 Dy1 Al1 39.6(3) . . ?
Al1 Dy1 Al1 79.6(3) 1_556 . ?
Al1 Dy1 Al1 76.3(3) 1_455 . ?
Al1 Dy1 Al1 125.6(7) 1_456 . ?
Al1 Ge1 Ge1 129.33(5) 13 13 ?
Al1 Ge1 Ge1 129.33(5) 13 13_455 ?
Ge1 Ge1 Ge1 101.33(10) 13 13_455 ?
Al1 Ge1 Dy1 73.02(3) 13 13_455 ?
Ge1 Ge1 Dy1 134.33(3) 13 13_455 ?
Ge1 Ge1 Dy1 70.824(17) 13_455 13_455 ?
Al1 Ge1 Dy1 73.02(3) 13 13_556 ?
Ge1 Ge1 Dy1 70.824(17) 13 13_556 ?
Ge1 Ge1 Dy1 134.33(3) 13_455 13_556 ?
Dy1 Ge1 Dy1 146.03(6) 13_455 13_556 ?
Al1 Ge1 Dy1 73.02(3) 13 13 ?
Ge1 Ge1 Dy1 70.824(17) 13 13 ?
Ge1 Ge1 Dy1 134.33(3) 13_455 13 ?
Dy1 Ge1 Dy1 83.216(19) 13_455 13 ?
Dy1 Ge1 Dy1 86.99(2) 13_556 13 ?
Al1 Ge1 Dy1 73.02(3) 13 13_456 ?
Ge1 Ge1 Dy1 134.33(3) 13 13_456 ?
Ge1 Ge1 Dy1 70.824(17) 13_455 13_456 ?
Dy1 Ge1 Dy1 86.99(2) 13_455 13_456 ?
Dy1 Ge1 Dy1 83.216(19) 13_556 13_456 ?
Dy1 Ge1 Dy1 146.03(6) 13 13_456 ?
Al1 Ge1 Dy1 140.543(18) 13 . ?
Ge1 Ge1 Dy1 60.70(4) 13 . ?
Ge1 Ge1 Dy1 60.70(4) 13_455 . ?
Dy1 Ge1 Dy1 131.52(3) 13_455 . ?
Dy1 Ge1 Dy1 77.77(2) 13_556 . ?
Dy1 Ge1 Dy1 131.52(3) 13 . ?
Dy1 Ge1 Dy1 77.77(2) 13_456 . ?
Al1 Ge1 Dy1 140.543(18) 13 1_554 ?
Ge1 Ge1 Dy1 60.70(4) 13 1_554 ?
Ge1 Ge1 Dy1 60.70(4) 13_455 1_554 ?
Dy1 Ge1 Dy1 77.77(2) 13_455 1_554 ?
Dy1 Ge1 Dy1 131.52(3) 13_556 1_554 ?
Dy1 Ge1 Dy1 77.77(2) 13 1_554 ?
Dy1 Ge1 Dy1 131.52(3) 13_456 1_554 ?
Dy1 Ge1 Dy1 78.91(4) . 1_554 ?
Al1 Ge3 Al1 138.1(12) 1_455 . ?
Al1 Ge3 Ge3 110.9(6) 1_455 9_565 ?
Al1 Ge3 Ge3 110.9(6) . 9_565 ?
Al1 Ge3 Ge2 130.60(19) 1_455 . ?
Al1 Ge3 Ge2 49.7(2) . . ?
Ge3 Ge3 Ge2 89.63(5) 9_565 . ?
Al1 Ge3 Ge2 49.7(2) 1_455 1_454 ?
Al1 Ge3 Ge2 130.60(19) . 1_454 ?
Ge3 Ge3 Ge2 89.63(5) 9_565 1_454 ?
Ge2 Ge3 Ge2 179.27(9) . 1_454 ?
Al1 Ge3 Ge2 49.7(2) 1_455 1_455 ?
Al1 Ge3 Ge2 130.60(19) . 1_455 ?
Ge3 Ge3 Ge2 89.63(5) 9_565 1_455 ?
Ge2 Ge3 Ge2 87.942(12) . 1_455 ?
Ge2 Ge3 Ge2 92.053(12) 1_454 1_455 ?
Al1 Ge3 Ge2 130.60(19) 1_455 1_554 ?
Al1 Ge3 Ge2 49.7(2) . 1_554 ?
Ge3 Ge3 Ge2 89.63(5) 9_565 1_554 ?
Ge2 Ge3 Ge2 92.053(12) . 1_554 ?
Ge2 Ge3 Ge2 87.942(12) 1_454 1_554 ?
Ge2 Ge3 Ge2 179.27(9) 1_455 1_554 ?
Al1 Ge3 Dy1 74.8(4) 1_455 1_554 ?
Al1 Ge3 Dy1 74.8(4) . 1_554 ?
Ge3 Ge3 Dy1 137.30(2) 9_565 1_554 ?
Ge2 Ge3 Dy1 119.52(5) . 1_554 ?
Ge2 Ge3 Dy1 61.10(3) 1_454 1_554 ?
Ge2 Ge3 Dy1 119.52(5) 1_455 1_554 ?
Ge2 Ge3 Dy1 61.10(3) 1_554 1_554 ?
Al1 Ge3 Dy1 74.8(4) 1_455 . ?
Al1 Ge3 Dy1 74.8(4) . . ?
Ge3 Ge3 Dy1 137.30(2) 9_565 . ?
Ge2 Ge3 Dy1 61.10(3) . . ?
Ge2 Ge3 Dy1 119.52(5) 1_454 . ?
Ge2 Ge3 Dy1 61.10(3) 1_455 . ?
Ge2 Ge3 Dy1 119.52(5) 1_554 . ?
Dy1 Ge3 Dy1 85.40(5) 1_554 . ?
Al1 Ge2 Al1 138.6(11) . 1_556 ?
Al1 Ge2 Ge2 110.7(6) . 9_666 ?
Al1 Ge2 Ge2 110.7(6) 1_556 9_666 ?
Al1 Ge2 Ge3 47.51(19) . . ?
Al1 Ge2 Ge3 132.1(2) 1_556 . ?
Ge2 Ge2 Ge3 90.37(5) 9_666 . ?
Al1 Ge2 Ge3 132.1(2) . 1_656 ?
Al1 Ge2 Ge3 47.51(19) 1_556 1_656 ?
Ge2 Ge2 Ge3 90.37(5) 9_666 1_656 ?
Ge3 Ge2 Ge3 179.27(9) . 1_656 ?
Al1 Ge2 Ge3 47.51(19) . 1_655 ?
Al1 Ge2 Ge3 132.1(2) 1_556 1_655 ?
Ge2 Ge2 Ge3 90.37(5) 9_666 1_655 ?
Ge3 Ge2 Ge3 87.942(12) . 1_655 ?
Ge3 Ge2 Ge3 92.053(12) 1_656 1_655 ?
Al1 Ge2 Ge3 132.1(2) . 1_556 ?
Al1 Ge2 Ge3 47.51(19) 1_556 1_556 ?
Ge2 Ge2 Ge3 90.37(5) 9_666 1_556 ?
Ge3 Ge2 Ge3 92.053(12) . 1_556 ?
Ge3 Ge2 Ge3 87.942(12) 1_656 1_556 ?
Ge3 Ge2 Ge3 179.27(9) 1_655 1_556 ?
Al1 Ge2 Dy1 74.6(4) . . ?
Al1 Ge2 Dy1 74.6(4) 1_556 . ?
Ge2 Ge2 Dy1 138.55(2) 9_666 . ?
Ge3 Ge2 Dy1 62.33(3) . . ?
Ge3 Ge2 Dy1 117.05(5) 1_656 . ?
Ge3 Ge2 Dy1 117.05(5) 1_655 . ?
Ge3 Ge2 Dy1 62.33(3) 1_556 . ?
Al1 Ge2 Dy1 74.6(4) . 1_655 ?
Al1 Ge2 Dy1 74.6(4) 1_556 1_655 ?
Ge2 Ge2 Dy1 138.55(2) 9_666 1_655 ?
Ge3 Ge2 Dy1 117.05(5) . 1_655 ?
Ge3 Ge2 Dy1 62.33(3) 1_656 1_655 ?
Ge3 Ge2 Dy1 62.33(3) 1_655 1_655 ?
Ge3 Ge2 Dy1 117.05(5) 1_556 1_655 ?
Dy1 Ge2 Dy1 82.89(5) . 1_655 ?
Ge3 Al1 Ge3 138.1(12) 1_655 . ?
Ge3 Al1 Ge2 82.7(4) 1_655 . ?
Ge3 Al1 Ge2 82.7(4) . . ?
Ge3 Al1 Ge2 82.7(4) 1_655 1_554 ?
Ge3 Al1 Ge2 82.7(4) . 1_554 ?
Ge2 Al1 Ge2 138.6(11) . 1_554 ?
Ge3 Al1 Ge1 110.9(6) 1_655 13 ?
Ge3 Al1 Ge1 110.9(6) . 13 ?
Ge2 Al1 Ge1 110.7(6) . 13 ?
Ge2 Al1 Ge1 110.7(6) 1_554 13 ?
Ge3 Al1 Dy1 137.74(17) 1_655 1_554 ?
Ge3 Al1 Dy1 65.59(17) . 1_554 ?
Ge2 Al1 Dy1 139.50(18) . 1_554 ?
Ge2 Al1 Dy1 64.09(16) 1_554 1_554 ?
Ge1 Al1 Dy1 62.8(4) 13 1_554 ?
Ge3 Al1 Dy1 137.74(17) 1_655 . ?
Ge3 Al1 Dy1 65.59(17) . . ?
Ge2 Al1 Dy1 64.09(16) . . ?
Ge2 Al1 Dy1 139.50(18) 1_554 . ?
Ge1 Al1 Dy1 62.8(4) 13 . ?
Dy1 Al1 Dy1 79.6(3) 1_554 . ?
Ge3 Al1 Dy1 65.59(17) 1_655 1_655 ?
Ge3 Al1 Dy1 137.74(17) . 1_655 ?
Ge2 Al1 Dy1 64.09(16) . 1_655 ?
Ge2 Al1 Dy1 139.50(18) 1_554 1_655 ?
Ge1 Al1 Dy1 62.8(4) 13 1_655 ?
Dy1 Al1 Dy1 125.6(7) 1_554 1_655 ?
Dy1 Al1 Dy1 76.3(3) . 1_655 ?
Ge3 Al1 Dy1 65.59(17) 1_655 1_654 ?
Ge3 Al1 Dy1 137.74(17) . 1_654 ?
Ge2 Al1 Dy1 139.50(18) . 1_654 ?
Ge2 Al1 Dy1 64.09(16) 1_554 1_654 ?
Ge1 Al1 Dy1 62.8(4) 13 1_654 ?
Dy1 Al1 Dy1 76.3(3) 1_554 1_654 ?
Dy1 Al1 Dy1 125.6(7) . 1_654 ?
Dy1 Al1 Dy1 79.6(3) 1_655 1_654 ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        26.30
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.984
_refine_diff_density_min         -2.113
_refine_diff_density_rms         0.285
####################################################################### 
# 
# 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_Ho
_database_code_depnum_ccdc_archive 'CCDC 1550091'
_audit_update_record             
;
2017-05-15 deposited with the CCDC.
2017-06-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Al0.17 Ge3 Ho'
_chemical_formula_weight         387.42

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge 0.1547 1.8001 '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'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Cmmm

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'

_cell_length_a                   3.9484(10)
_cell_length_b                   20.541(5)
_cell_length_c                   4.0871(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     331.48(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    1171
_cell_measurement_theta_min      3.97
_cell_measurement_theta_max      30.45

_exptl_crystal_description       irregular
_exptl_crystal_colour            grey-silver
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    7.763
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             661
_exptl_absorpt_coefficient_mu    50.295
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2382
_exptl_absorpt_correction_T_max  0.5192
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            1961
_diffrn_reflns_av_R_equivalents  0.0242
_diffrn_reflns_av_sigmaI/netI    0.0119
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_theta_min         1.98
_diffrn_reflns_theta_max         26.33
_reflns_number_total             225
_reflns_number_gt                217
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0180P)²+12.0361P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   ?
_refine_ls_hydrogen_treatment    ?
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00035(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         225
_refine_ls_number_parameters     23
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.0211
_refine_ls_R_factor_gt           0.0196
_refine_ls_wR_factor_ref         0.0456
_refine_ls_wR_factor_gt          0.0450
_refine_ls_goodness_of_fit_ref   1.173
_refine_ls_restrained_S_all      1.248
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.003

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ho1 Ho 0.0000 0.33161(3) 0.5000 0.0055(3) Uani 1 4 d SU . .
Ge1 Ge 0.0000 0.21034(7) 0.0000 0.0080(4) Uani 1 4 d SU . .
Ge2 Ge 0.5000 0.44045(8) 0.5000 0.0277(5) Uani 1 4 d SU . .
Ge3 Ge 0.0000 0.43960(8) 0.0000 0.0310(5) Uani 1 4 d SU . .
Al1 Al 0.5000 0.4040(14) 0.0000 0.034(4) Uani 0.164(17) 4 d SPU . .


_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
Ho1 Ge1 2.9692(7) 13_455 ?
Ho1 Ge1 2.9692(7) 13_556 ?
Ho1 Ge1 2.9692(7) 13_456 ?
Ho1 Ge1 2.9692(7) 13 ?
Ho1 Ge2 2.9826(14) . ?
Ho1 Ge2 2.9826(14) 1_455 ?
Ho1 Ge3 3.0160(14) 1_556 ?
Ho1 Ge3 3.0160(14) . ?
Ho1 Al1 3.207(13) 1_556 ?
Ho1 Al1 3.207(13) 1_455 ?
Ho1 Al1 3.207(13) 1_456 ?
Ho1 Al1 3.207(13) . ?
Ge1 Al1 2.35(3) 13 ?
Ge1 Ge1 2.5598(19) 13 ?
Ge1 Ge1 2.5598(19) 13_455 ?
Ge1 Ho1 2.9692(7) 13_455 ?
Ge1 Ho1 2.9692(7) 13_556 ?
Ge1 Ho1 2.9692(7) 13 ?
Ge1 Ho1 2.9692(7) 13_456 ?
Ge1 Ho1 3.2220(13) 1_554 ?
Ge2 Al1 2.176(10) . ?
Ge2 Al1 2.176(10) 1_556 ?
Ge2 Ge2 2.446(3) 9_666 ?
Ge2 Ge3 2.8415(5) . ?
Ge2 Ge3 2.8415(5) 1_656 ?
Ge2 Ge3 2.8415(5) 1_556 ?
Ge2 Ge3 2.8415(5) 1_655 ?
Ge2 Ho1 2.9826(14) 1_655 ?
Ge3 Al1 2.105(10) 1_455 ?
Ge3 Al1 2.105(10) . ?
Ge3 Ge3 2.482(3) 9_565 ?
Ge3 Ge2 2.8415(5) 1_454 ?
Ge3 Ge2 2.8415(5) 1_455 ?
Ge3 Ge2 2.8415(5) 1_554 ?
Ge3 Ho1 3.0160(14) 1_554 ?
Al1 Ge3 2.105(10) 1_655 ?
Al1 Ge2 2.176(10) 1_554 ?
Al1 Ge1 2.35(3) 13 ?
Al1 Ho1 3.207(13) 1_554 ?
Al1 Ho1 3.207(13) 1_655 ?
Al1 Ho1 3.207(13) 1_654 ?

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
Ge1 Ho1 Ge1 146.26(6) 13_455 13_556 ?
Ge1 Ho1 Ge1 86.98(3) 13_455 13_456 ?
Ge1 Ho1 Ge1 83.35(2) 13_556 13_456 ?
Ge1 Ho1 Ge1 83.35(2) 13_455 13 ?
Ge1 Ho1 Ge1 86.98(3) 13_556 13 ?
Ge1 Ho1 Ge1 146.26(6) 13_456 13 ?
Ge1 Ho1 Ge2 131.12(3) 13_455 . ?
Ge1 Ho1 Ge2 77.14(3) 13_556 . ?
Ge1 Ho1 Ge2 131.12(3) 13_456 . ?
Ge1 Ho1 Ge2 77.14(3) 13 . ?
Ge1 Ho1 Ge2 77.14(3) 13_455 1_455 ?
Ge1 Ho1 Ge2 131.12(3) 13_556 1_455 ?
Ge1 Ho1 Ge2 77.14(3) 13_456 1_455 ?
Ge1 Ho1 Ge2 131.12(3) 13 1_455 ?
Ge2 Ho1 Ge2 82.89(5) . 1_455 ?
Ge1 Ho1 Ge3 132.83(3) 13_455 1_556 ?
Ge1 Ho1 Ge3 75.35(3) 13_556 1_556 ?
Ge1 Ho1 Ge3 75.35(3) 13_456 1_556 ?
Ge1 Ho1 Ge3 132.83(3) 13 1_556 ?
Ge2 Ho1 Ge3 56.54(2) . 1_556 ?
Ge2 Ho1 Ge3 56.54(2) 1_455 1_556 ?
Ge1 Ho1 Ge3 75.35(3) 13_455 . ?
Ge1 Ho1 Ge3 132.83(3) 13_556 . ?
Ge1 Ho1 Ge3 132.83(3) 13_456 . ?
Ge1 Ho1 Ge3 75.35(3) 13 . ?
Ge2 Ho1 Ge3 56.54(2) . . ?
Ge2 Ho1 Ge3 56.54(2) 1_455 . ?
Ge3 Ho1 Ge3 85.31(5) 1_556 . ?
Ge1 Ho1 Al1 169.2(4) 13_455 1_556 ?
Ge1 Ho1 Al1 44.5(4) 13_556 1_556 ?
Ge1 Ho1 Al1 96.05(12) 13_456 1_556 ?
Ge1 Ho1 Al1 99.43(11) 13 1_556 ?
Ge2 Ho1 Al1 41.0(3) . 1_556 ?
Ge2 Ho1 Al1 93.4(4) 1_455 1_556 ?
Ge3 Ho1 Al1 39.4(3) 1_556 1_556 ?
Ge3 Ho1 Al1 95.2(4) . 1_556 ?
Ge1 Ho1 Al1 44.5(4) 13_455 1_455 ?
Ge1 Ho1 Al1 169.2(4) 13_556 1_455 ?
Ge1 Ho1 Al1 99.43(11) 13_456 1_455 ?
Ge1 Ho1 Al1 96.05(12) 13 1_455 ?
Ge2 Ho1 Al1 93.4(4) . 1_455 ?
Ge2 Ho1 Al1 41.0(3) 1_455 1_455 ?
Ge3 Ho1 Al1 95.2(4) 1_556 1_455 ?
Ge3 Ho1 Al1 39.4(3) . 1_455 ?
Al1 Ho1 Al1 124.7(9) 1_556 1_455 ?
Ge1 Ho1 Al1 99.43(11) 13_455 1_456 ?
Ge1 Ho1 Al1 96.05(12) 13_556 1_456 ?
Ge1 Ho1 Al1 44.5(4) 13_456 1_456 ?
Ge1 Ho1 Al1 169.2(4) 13 1_456 ?
Ge2 Ho1 Al1 93.4(4) . 1_456 ?
Ge2 Ho1 Al1 41.0(3) 1_455 1_456 ?
Ge3 Ho1 Al1 39.4(3) 1_556 1_456 ?
Ge3 Ho1 Al1 95.2(4) . 1_456 ?
Al1 Ho1 Al1 76.0(4) 1_556 1_456 ?
Al1 Ho1 Al1 79.2(4) 1_455 1_456 ?
Ge1 Ho1 Al1 96.05(12) 13_455 . ?
Ge1 Ho1 Al1 99.43(11) 13_556 . ?
Ge1 Ho1 Al1 169.2(4) 13_456 . ?
Ge1 Ho1 Al1 44.5(4) 13 . ?
Ge2 Ho1 Al1 41.0(3) . . ?
Ge2 Ho1 Al1 93.4(4) 1_455 . ?
Ge3 Ho1 Al1 95.2(4) 1_556 . ?
Ge3 Ho1 Al1 39.4(3) . . ?
Al1 Ho1 Al1 79.2(4) 1_556 . ?
Al1 Ho1 Al1 76.0(4) 1_455 . ?
Al1 Ho1 Al1 124.7(9) 1_456 . ?
Al1 Ge1 Ge1 129.53(5) 13 13 ?
Al1 Ge1 Ge1 129.53(5) 13 13_455 ?
Ge1 Ge1 Ge1 100.93(10) 13 13_455 ?
Al1 Ge1 Ho1 73.13(3) 13 13_455 ?
Ge1 Ge1 Ho1 134.23(3) 13 13_455 ?
Ge1 Ge1 Ho1 70.85(2) 13_455 13_455 ?
Al1 Ge1 Ho1 73.13(3) 13 13_556 ?
Ge1 Ge1 Ho1 70.85(2) 13 13_556 ?
Ge1 Ge1 Ho1 134.23(3) 13_455 13_556 ?
Ho1 Ge1 Ho1 146.26(6) 13_455 13_556 ?
Al1 Ge1 Ho1 73.13(3) 13 13 ?
Ge1 Ge1 Ho1 70.85(2) 13 13 ?
Ge1 Ge1 Ho1 134.23(3) 13_455 13 ?
Ho1 Ge1 Ho1 83.35(2) 13_455 13 ?
Ho1 Ge1 Ho1 86.98(3) 13_556 13 ?
Al1 Ge1 Ho1 73.13(3) 13 13_456 ?
Ge1 Ge1 Ho1 134.23(3) 13 13_456 ?
Ge1 Ge1 Ho1 70.85(2) 13_455 13_456 ?
Ho1 Ge1 Ho1 86.98(3) 13_455 13_456 ?
Ho1 Ge1 Ho1 83.35(2) 13_556 13_456 ?
Ho1 Ge1 Ho1 146.26(6) 13 13_456 ?
Al1 Ge1 Ho1 140.64(2) 13 . ?
Ge1 Ge1 Ho1 60.52(4) 13 . ?
Ge1 Ge1 Ho1 60.52(4) 13_455 . ?
Ho1 Ge1 Ho1 131.37(3) 13_455 . ?
Ho1 Ge1 Ho1 77.75(2) 13_556 . ?
Ho1 Ge1 Ho1 131.37(3) 13 . ?
Ho1 Ge1 Ho1 77.75(2) 13_456 . ?
Al1 Ge1 Ho1 140.64(2) 13 1_554 ?
Ge1 Ge1 Ho1 60.52(4) 13 1_554 ?
Ge1 Ge1 Ho1 60.52(4) 13_455 1_554 ?
Ho1 Ge1 Ho1 77.75(2) 13_455 1_554 ?
Ho1 Ge1 Ho1 131.37(3) 13_556 1_554 ?
Ho1 Ge1 Ho1 77.75(2) 13 1_554 ?
Ho1 Ge1 Ho1 131.37(3) 13_456 1_554 ?
Ho1 Ge1 Ho1 78.73(4) . 1_554 ?
Al1 Ge2 Al1 139.8(14) . 1_556 ?
Al1 Ge2 Ge2 110.1(7) . 9_666 ?
Al1 Ge2 Ge2 110.1(7) 1_556 9_666 ?
Al1 Ge2 Ge3 47.4(2) . . ?
Al1 Ge2 Ge3 132.3(2) 1_556 . ?
Ge2 Ge2 Ge3 90.36(5) 9_666 . ?
Al1 Ge2 Ge3 132.3(2) . 1_656 ?
Al1 Ge2 Ge3 47.4(2) 1_556 1_656 ?
Ge2 Ge2 Ge3 90.36(5) 9_666 1_656 ?
Ge3 Ge2 Ge3 179.29(10) . 1_656 ?
Al1 Ge2 Ge3 132.3(2) . 1_556 ?
Al1 Ge2 Ge3 47.4(2) 1_556 1_556 ?
Ge2 Ge2 Ge3 90.36(5) 9_666 1_556 ?
Ge3 Ge2 Ge3 91.98(2) . 1_556 ?
Ge3 Ge2 Ge3 88.02(2) 1_656 1_556 ?
Al1 Ge2 Ge3 47.4(2) . 1_655 ?
Al1 Ge2 Ge3 132.3(2) 1_556 1_655 ?
Ge2 Ge2 Ge3 90.36(5) 9_666 1_655 ?
Ge3 Ge2 Ge3 88.02(2) . 1_655 ?
Ge3 Ge2 Ge3 91.98(2) 1_656 1_655 ?
Ge3 Ge2 Ge3 179.29(10) 1_556 1_655 ?
Al1 Ge2 Ho1 75.1(5) . . ?
Al1 Ge2 Ho1 75.1(5) 1_556 . ?
Ge2 Ge2 Ho1 138.56(2) 9_666 . ?
Ge3 Ge2 Ho1 62.32(3) . . ?
Ge3 Ge2 Ho1 117.08(5) 1_656 . ?
Ge3 Ge2 Ho1 62.32(3) 1_556 . ?
Ge3 Ge2 Ho1 117.08(5) 1_655 . ?
Al1 Ge2 Ho1 75.1(5) . 1_655 ?
Al1 Ge2 Ho1 75.1(5) 1_556 1_655 ?
Ge2 Ge2 Ho1 138.56(2) 9_666 1_655 ?
Ge3 Ge2 Ho1 117.08(5) . 1_655 ?
Ge3 Ge2 Ho1 62.32(3) 1_656 1_655 ?
Ge3 Ge2 Ho1 117.08(5) 1_556 1_655 ?
Ge3 Ge2 Ho1 62.32(3) 1_655 1_655 ?
Ho1 Ge2 Ho1 82.89(5) . 1_655 ?
Al1 Ge3 Al1 139.4(14) 1_455 . ?
Al1 Ge3 Ge3 110.3(7) 1_455 9_565 ?
Al1 Ge3 Ge3 110.3(7) . 9_565 ?
Al1 Ge3 Ge2 130.8(2) 1_455 . ?
Al1 Ge3 Ge2 49.5(2) . . ?
Ge3 Ge3 Ge2 89.64(5) 9_565 . ?
Al1 Ge3 Ge2 49.5(2) 1_455 1_454 ?
Al1 Ge3 Ge2 130.8(2) . 1_454 ?
Ge3 Ge3 Ge2 89.64(5) 9_565 1_454 ?
Ge2 Ge3 Ge2 179.29(10) . 1_454 ?
Al1 Ge3 Ge2 49.5(2) 1_455 1_455 ?
Al1 Ge3 Ge2 130.8(2) . 1_455 ?
Ge3 Ge3 Ge2 89.64(5) 9_565 1_455 ?
Ge2 Ge3 Ge2 88.02(2) . 1_455 ?
Ge2 Ge3 Ge2 91.98(2) 1_454 1_455 ?
Al1 Ge3 Ge2 130.8(2) 1_455 1_554 ?
Al1 Ge3 Ge2 49.5(2) . 1_554 ?
Ge3 Ge3 Ge2 89.64(5) 9_565 1_554 ?
Ge2 Ge3 Ge2 91.98(2) . 1_554 ?
Ge2 Ge3 Ge2 88.02(2) 1_454 1_554 ?
Ge2 Ge3 Ge2 179.29(10) 1_455 1_554 ?
Al1 Ge3 Ho1 75.2(5) 1_455 1_554 ?
Al1 Ge3 Ho1 75.2(5) . 1_554 ?
Ge3 Ge3 Ho1 137.35(2) 9_565 1_554 ?
Ge2 Ge3 Ho1 119.46(5) . 1_554 ?
Ge2 Ge3 Ho1 61.14(3) 1_454 1_554 ?
Ge2 Ge3 Ho1 119.46(5) 1_455 1_554 ?
Ge2 Ge3 Ho1 61.14(3) 1_554 1_554 ?
Al1 Ge3 Ho1 75.2(5) 1_455 . ?
Al1 Ge3 Ho1 75.2(5) . . ?
Ge3 Ge3 Ho1 137.35(2) 9_565 . ?
Ge2 Ge3 Ho1 61.14(3) . . ?
Ge2 Ge3 Ho1 119.46(5) 1_454 . ?
Ge2 Ge3 Ho1 61.14(3) 1_455 . ?
Ge2 Ge3 Ho1 119.46(5) 1_554 . ?
Ho1 Ge3 Ho1 85.31(5) 1_554 . ?
Ge3 Al1 Ge3 139.4(14) 1_655 . ?
Ge3 Al1 Ge2 83.1(5) 1_655 . ?
Ge3 Al1 Ge2 83.1(5) . . ?
Ge3 Al1 Ge2 83.1(5) 1_655 1_554 ?
Ge3 Al1 Ge2 83.1(5) . 1_554 ?
Ge2 Al1 Ge2 139.8(14) . 1_554 ?
Ge3 Al1 Ge1 110.3(7) 1_655 13 ?
Ge3 Al1 Ge1 110.3(7) . 13 ?
Ge2 Al1 Ge1 110.1(7) . 13 ?
Ge2 Al1 Ge1 110.1(7) 1_554 13 ?
Ge3 Al1 Ho1 137.6(2) 1_655 1_554 ?
Ge3 Al1 Ho1 65.4(2) . 1_554 ?
Ge2 Al1 Ho1 139.3(2) . 1_554 ?
Ge2 Al1 Ho1 64.0(2) 1_554 1_554 ?
Ge1 Al1 Ho1 62.4(4) 13 1_554 ?
Ge3 Al1 Ho1 137.6(2) 1_655 . ?
Ge3 Al1 Ho1 65.4(2) . . ?
Ge2 Al1 Ho1 64.0(2) . . ?
Ge2 Al1 Ho1 139.3(2) 1_554 . ?
Ge1 Al1 Ho1 62.4(4) 13 . ?
Ho1 Al1 Ho1 79.2(4) 1_554 . ?
Ge3 Al1 Ho1 65.4(2) 1_655 1_655 ?
Ge3 Al1 Ho1 137.6(2) . 1_655 ?
Ge2 Al1 Ho1 64.0(2) . 1_655 ?
Ge2 Al1 Ho1 139.3(2) 1_554 1_655 ?
Ge1 Al1 Ho1 62.4(4) 13 1_655 ?
Ho1 Al1 Ho1 124.7(9) 1_554 1_655 ?
Ho1 Al1 Ho1 76.0(4) . 1_655 ?
Ge3 Al1 Ho1 65.4(2) 1_655 1_654 ?
Ge3 Al1 Ho1 137.6(2) . 1_654 ?
Ge2 Al1 Ho1 139.3(2) . 1_654 ?
Ge2 Al1 Ho1 64.0(2) 1_554 1_654 ?
Ge1 Al1 Ho1 62.4(4) 13 1_654 ?
Ho1 Al1 Ho1 76.0(4) 1_554 1_654 ?
Ho1 Al1 Ho1 124.7(9) . 1_654 ?
Ho1 Al1 Ho1 79.2(4) 1_655 1_654 ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        26.33
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.701
_refine_diff_density_min         -2.121
_refine_diff_density_rms         0.289

# start Validation Reply Form
_vrf_PLAT213_Ho                  
;
PROBLEM: Atom Al1             has ADP max/min Ratio .....        7.3 oblate
RESPONSE: Al1 site is less than 1/4 occupied
;
####################################################################### 
# 
# 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_Sm
_database_code_depnum_ccdc_archive 'CCDC 1550087'
_audit_update_record             
;
2017-05-15 deposited with the CCDC.
2017-06-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Al0.28 Ge3 Sm'
_chemical_formula_weight         375.61

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge 0.1547 1.8001 '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'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Cmmm

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'

_cell_length_a                   4.040(3)
_cell_length_b                   20.880(14)
_cell_length_c                   4.210(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     355.1(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    677
_cell_measurement_theta_min      4.84
_cell_measurement_theta_max      28.44

_exptl_crystal_description       irregular
_exptl_crystal_colour            grey-silver
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    7.025
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             646
_exptl_absorpt_coefficient_mu    41.229
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2584
_exptl_absorpt_correction_T_max  0.5240
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            2103
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_av_sigmaI/netI    0.0201
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_theta_min         1.95
_diffrn_reflns_theta_max         26.33
_reflns_number_total             242
_reflns_number_gt                228
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0193P)²+52.6233P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   ?
_refine_ls_hydrogen_treatment    ?
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         242
_refine_ls_number_parameters     22
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0362
_refine_ls_wR_factor_ref         0.0797
_refine_ls_wR_factor_gt          0.0788
_refine_ls_goodness_of_fit_ref   1.157
_refine_ls_restrained_S_all      1.404
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sm1 Sm 0.0000 0.33250(6) 0.5000 0.0042(4) Uani 1 4 d SU . .
Ge1 Ge 0.0000 0.21192(13) 0.0000 0.0072(7) Uani 1 4 d SU . .
Ge2 Ge 0.5000 0.44198(15) 0.5000 0.0371(12) Uani 1 4 d SU . .
Ge3 Ge 0.0000 0.44090(16) 0.0000 0.0443(14) Uani 1 4 d SU . .
Al1 Al 0.5000 0.404(2) 0.0000 0.055(4) Uani 0.26(4) 4 d SPU . .


_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
Sm1 Ge2 3.051(3) . ?
Sm1 Ge2 3.051(3) 1_455 ?
Sm1 Ge1 3.0613(16) 13_455 ?
Sm1 Ge1 3.0613(16) 13_556 ?
Sm1 Ge1 3.0613(16) 13_456 ?
Sm1 Ge1 3.0613(16) 13 ?
Sm1 Ge3 3.091(3) 1_556 ?
Sm1 Ge3 3.091(3) . ?
Sm1 Al1 3.280(19) 1_556 ?
Sm1 Al1 3.280(19) 1_455 ?
Sm1 Al1 3.280(19) . ?
Sm1 Al1 3.280(19) 1_456 ?
Ge1 Al1 2.43(4) 13 ?
Ge1 Ge1 2.571(4) 13 ?
Ge1 Ge1 2.571(4) 13_455 ?
Ge1 Sm1 3.0613(16) 13_455 ?
Ge1 Sm1 3.0613(16) 13_556 ?
Ge1 Sm1 3.0613(16) 13 ?
Ge1 Sm1 3.0613(16) 13_456 ?
Ge1 Sm1 3.282(3) 1_554 ?
Ge2 Al1 2.247(14) . ?
Ge2 Al1 2.247(14) 1_556 ?
Ge2 Ge2 2.423(7) 9_666 ?
Ge2 Ge3 2.9175(14) . ?
Ge2 Ge3 2.9175(14) 1_656 ?
Ge2 Ge3 2.9175(14) 1_556 ?
Ge2 Ge3 2.9175(14) 1_655 ?
Ge2 Sm1 3.051(3) 1_655 ?
Ge3 Al1 2.159(14) 1_455 ?
Ge3 Al1 2.159(15) . ?
Ge3 Ge3 2.468(7) 9_565 ?
Ge3 Ge2 2.9175(14) 1_454 ?
Ge3 Ge2 2.9175(14) 1_455 ?
Ge3 Ge2 2.9175(14) 1_554 ?
Ge3 Sm1 3.091(3) 1_554 ?
Al1 Ge3 2.159(15) 1_655 ?
Al1 Ge2 2.247(14) 1_554 ?
Al1 Ge1 2.43(4) 13 ?
Al1 Sm1 3.280(19) 1_554 ?
Al1 Sm1 3.280(19) 1_655 ?
Al1 Sm1 3.280(19) 1_654 ?

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
Ge2 Sm1 Ge2 82.93(10) . 1_455 ?
Ge2 Sm1 Ge1 131.60(5) . 13_455 ?
Ge2 Sm1 Ge1 77.89(6) 1_455 13_455 ?
Ge2 Sm1 Ge1 77.89(6) . 13_556 ?
Ge2 Sm1 Ge1 131.60(5) 1_455 13_556 ?
Ge1 Sm1 Ge1 144.72(11) 13_455 13_556 ?
Ge2 Sm1 Ge1 131.60(5) . 13_456 ?
Ge2 Sm1 Ge1 77.89(6) 1_455 13_456 ?
Ge1 Sm1 Ge1 86.88(6) 13_455 13_456 ?
Ge1 Sm1 Ge1 82.57(6) 13_556 13_456 ?
Ge2 Sm1 Ge1 77.89(6) . 13 ?
Ge2 Sm1 Ge1 131.60(5) 1_455 13 ?
Ge1 Sm1 Ge1 82.57(6) 13_455 13 ?
Ge1 Sm1 Ge1 86.88(6) 13_556 13 ?
Ge1 Sm1 Ge1 144.72(11) 13_456 13 ?
Ge2 Sm1 Ge3 56.72(5) . 1_556 ?
Ge2 Sm1 Ge3 56.72(5) 1_455 1_556 ?
Ge1 Sm1 Ge3 133.64(5) 13_455 1_556 ?
Ge1 Sm1 Ge3 75.74(6) 13_556 1_556 ?
Ge1 Sm1 Ge3 75.74(6) 13_456 1_556 ?
Ge1 Sm1 Ge3 133.64(5) 13 1_556 ?
Ge2 Sm1 Ge3 56.72(5) . . ?
Ge2 Sm1 Ge3 56.72(5) 1_455 . ?
Ge1 Sm1 Ge3 75.74(6) 13_455 . ?
Ge1 Sm1 Ge3 133.64(5) 13_556 . ?
Ge1 Sm1 Ge3 133.64(5) 13_456 . ?
Ge1 Sm1 Ge3 75.74(6) 13 . ?
Ge3 Sm1 Ge3 85.85(10) 1_556 . ?
Ge2 Sm1 Al1 41.4(4) . 1_556 ?
Ge2 Sm1 Al1 93.7(6) 1_455 1_556 ?
Ge1 Sm1 Al1 170.4(6) 13_455 1_556 ?
Ge1 Sm1 Al1 44.8(6) 13_556 1_556 ?
Ge1 Sm1 Al1 95.95(19) 13_456 1_556 ?
Ge1 Sm1 Al1 99.99(17) 13 1_556 ?
Ge3 Sm1 Al1 39.5(4) 1_556 1_556 ?
Ge3 Sm1 Al1 95.9(6) . 1_556 ?
Ge2 Sm1 Al1 93.7(6) . 1_455 ?
Ge2 Sm1 Al1 41.4(4) 1_455 1_455 ?
Ge1 Sm1 Al1 44.8(6) 13_455 1_455 ?
Ge1 Sm1 Al1 170.4(6) 13_556 1_455 ?
Ge1 Sm1 Al1 99.99(17) 13_456 1_455 ?
Ge1 Sm1 Al1 95.95(19) 13 1_455 ?
Ge3 Sm1 Al1 95.9(6) 1_556 1_455 ?
Ge3 Sm1 Al1 39.5(4) . 1_455 ?
Al1 Sm1 Al1 125.6(13) 1_556 1_455 ?
Ge2 Sm1 Al1 41.4(4) . . ?
Ge2 Sm1 Al1 93.7(6) 1_455 . ?
Ge1 Sm1 Al1 95.95(19) 13_455 . ?
Ge1 Sm1 Al1 99.99(17) 13_556 . ?
Ge1 Sm1 Al1 170.4(6) 13_456 . ?
Ge1 Sm1 Al1 44.8(6) 13 . ?
Ge3 Sm1 Al1 95.9(6) 1_556 . ?
Ge3 Sm1 Al1 39.5(4) . . ?
Al1 Sm1 Al1 79.8(6) 1_556 . ?
Al1 Sm1 Al1 76.0(5) 1_455 . ?
Ge2 Sm1 Al1 93.7(6) . 1_456 ?
Ge2 Sm1 Al1 41.4(4) 1_455 1_456 ?
Ge1 Sm1 Al1 99.99(17) 13_455 1_456 ?
Ge1 Sm1 Al1 95.95(19) 13_556 1_456 ?
Ge1 Sm1 Al1 44.8(6) 13_456 1_456 ?
Ge1 Sm1 Al1 170.4(6) 13 1_456 ?
Ge3 Sm1 Al1 39.5(4) 1_556 1_456 ?
Ge3 Sm1 Al1 95.9(6) . 1_456 ?
Al1 Sm1 Al1 76.0(5) 1_556 1_456 ?
Al1 Sm1 Al1 79.8(6) 1_455 1_456 ?
Al1 Sm1 Al1 125.6(13) . 1_456 ?
Al1 Ge1 Ge1 128.21(10) 13 13 ?
Al1 Ge1 Ge1 128.21(10) 13 13_455 ?
Ge1 Ge1 Ge1 103.6(2) 13 13_455 ?
Al1 Ge1 Sm1 72.36(6) 13 13_455 ?
Ge1 Ge1 Sm1 134.90(6) 13 13_455 ?
Ge1 Ge1 Sm1 70.67(5) 13_455 13_455 ?
Al1 Ge1 Sm1 72.36(6) 13 13_556 ?
Ge1 Ge1 Sm1 70.67(5) 13 13_556 ?
Ge1 Ge1 Sm1 134.90(6) 13_455 13_556 ?
Sm1 Ge1 Sm1 144.72(11) 13_455 13_556 ?
Al1 Ge1 Sm1 72.36(6) 13 13 ?
Ge1 Ge1 Sm1 70.67(5) 13 13 ?
Ge1 Ge1 Sm1 134.90(6) 13_455 13 ?
Sm1 Ge1 Sm1 82.57(6) 13_455 13 ?
Sm1 Ge1 Sm1 86.88(6) 13_556 13 ?
Al1 Ge1 Sm1 72.36(6) 13 13_456 ?
Ge1 Ge1 Sm1 134.90(6) 13 13_456 ?
Ge1 Ge1 Sm1 70.67(5) 13_455 13_456 ?
Sm1 Ge1 Sm1 86.88(6) 13_455 13_456 ?
Sm1 Ge1 Sm1 82.57(6) 13_556 13_456 ?
Sm1 Ge1 Sm1 144.72(11) 13 13_456 ?
Al1 Ge1 Sm1 140.10(4) 13 . ?
Ge1 Ge1 Sm1 61.67(8) 13 . ?
Ge1 Ge1 Sm1 61.67(8) 13_455 . ?
Sm1 Ge1 Sm1 132.34(6) 13_455 . ?
Sm1 Ge1 Sm1 77.96(5) 13_556 . ?
Sm1 Ge1 Sm1 132.34(6) 13 . ?
Sm1 Ge1 Sm1 77.96(5) 13_456 . ?
Al1 Ge1 Sm1 140.10(4) 13 1_554 ?
Ge1 Ge1 Sm1 61.67(8) 13 1_554 ?
Ge1 Ge1 Sm1 61.67(8) 13_455 1_554 ?
Sm1 Ge1 Sm1 77.96(5) 13_455 1_554 ?
Sm1 Ge1 Sm1 132.34(6) 13_556 1_554 ?
Sm1 Ge1 Sm1 77.96(5) 13 1_554 ?
Sm1 Ge1 Sm1 132.34(6) 13_456 1_554 ?
Sm1 Ge1 Sm1 79.80(8) . 1_554 ?
Al1 Ge2 Al1 139(2) . 1_556 ?
Al1 Ge2 Ge2 110.5(10) . 9_666 ?
Al1 Ge2 Ge2 110.5(10) 1_556 9_666 ?
Al1 Ge2 Ge3 47.3(3) . . ?
Al1 Ge2 Ge3 132.3(4) 1_556 . ?
Ge2 Ge2 Ge3 90.44(9) 9_666 . ?
Al1 Ge2 Ge3 132.3(4) . 1_656 ?
Al1 Ge2 Ge3 47.3(3) 1_556 1_656 ?
Ge2 Ge2 Ge3 90.44(9) 9_666 1_656 ?
Ge3 Ge2 Ge3 179.11(18) . 1_656 ?
Al1 Ge2 Ge3 132.3(4) . 1_556 ?
Al1 Ge2 Ge3 47.3(3) 1_556 1_556 ?
Ge2 Ge2 Ge3 90.44(9) 9_666 1_556 ?
Ge3 Ge2 Ge3 92.36(5) . 1_556 ?
Ge3 Ge2 Ge3 87.63(5) 1_656 1_556 ?
Al1 Ge2 Ge3 47.3(3) . 1_655 ?
Al1 Ge2 Ge3 132.3(4) 1_556 1_655 ?
Ge2 Ge2 Ge3 90.44(9) 9_666 1_655 ?
Ge3 Ge2 Ge3 87.63(5) . 1_655 ?
Ge3 Ge2 Ge3 92.36(5) 1_656 1_655 ?
Ge3 Ge2 Ge3 179.11(18) 1_556 1_655 ?
Al1 Ge2 Sm1 74.8(7) . . ?
Al1 Ge2 Sm1 74.8(7) 1_556 . ?
Ge2 Ge2 Sm1 138.54(5) 9_666 . ?
Ge3 Ge2 Sm1 62.34(7) . . ?
Ge3 Ge2 Sm1 116.91(10) 1_656 . ?
Ge3 Ge2 Sm1 62.34(7) 1_556 . ?
Ge3 Ge2 Sm1 116.91(10) 1_655 . ?
Al1 Ge2 Sm1 74.8(7) . 1_655 ?
Al1 Ge2 Sm1 74.8(7) 1_556 1_655 ?
Ge2 Ge2 Sm1 138.53(5) 9_666 1_655 ?
Ge3 Ge2 Sm1 116.91(10) . 1_655 ?
Ge3 Ge2 Sm1 62.34(7) 1_656 1_655 ?
Ge3 Ge2 Sm1 116.91(10) 1_556 1_655 ?
Ge3 Ge2 Sm1 62.34(7) 1_655 1_655 ?
Sm1 Ge2 Sm1 82.93(10) . 1_655 ?
Al1 Ge3 Al1 139(2) 1_455 . ?
Al1 Ge3 Ge3 110.7(10) 1_455 9_565 ?
Al1 Ge3 Ge3 110.7(10) . 9_565 ?
Al1 Ge3 Ge2 130.6(3) 1_455 . ?
Al1 Ge3 Ge2 49.8(3) . . ?
Ge3 Ge3 Ge2 89.56(9) 9_565 . ?
Al1 Ge3 Ge2 49.8(3) 1_455 1_454 ?
Al1 Ge3 Ge2 130.6(3) . 1_454 ?
Ge3 Ge3 Ge2 89.56(9) 9_565 1_454 ?
Ge2 Ge3 Ge2 179.11(18) . 1_454 ?
Al1 Ge3 Ge2 49.8(3) 1_455 1_455 ?
Al1 Ge3 Ge2 130.6(3) . 1_455 ?
Ge3 Ge3 Ge2 89.56(9) 9_565 1_455 ?
Ge2 Ge3 Ge2 87.63(5) . 1_455 ?
Ge2 Ge3 Ge2 92.36(5) 1_454 1_455 ?
Al1 Ge3 Ge2 130.6(3) 1_455 1_554 ?
Al1 Ge3 Ge2 49.8(3) . 1_554 ?
Ge3 Ge3 Ge2 89.56(9) 9_565 1_554 ?
Ge2 Ge3 Ge2 92.36(5) . 1_554 ?
Ge2 Ge3 Ge2 87.63(5) 1_454 1_554 ?
Ge2 Ge3 Ge2 179.11(18) 1_455 1_554 ?
Al1 Ge3 Sm1 75.0(7) 1_455 1_554 ?
Al1 Ge3 Sm1 75.0(7) . 1_554 ?
Ge3 Ge3 Sm1 137.08(5) 9_565 1_554 ?
Ge2 Ge3 Sm1 119.80(10) . 1_554 ?
Ge2 Ge3 Sm1 60.94(7) 1_454 1_554 ?
Ge2 Ge3 Sm1 119.80(10) 1_455 1_554 ?
Ge2 Ge3 Sm1 60.94(7) 1_554 1_554 ?
Al1 Ge3 Sm1 75.0(7) 1_455 . ?
Al1 Ge3 Sm1 75.0(7) . . ?
Ge3 Ge3 Sm1 137.08(5) 9_565 . ?
Ge2 Ge3 Sm1 60.94(7) . . ?
Ge2 Ge3 Sm1 119.80(10) 1_454 . ?
Ge2 Ge3 Sm1 60.94(7) 1_455 . ?
Ge2 Ge3 Sm1 119.80(10) 1_554 . ?
Sm1 Ge3 Sm1 85.85(10) 1_554 . ?
Ge3 Al1 Ge3 139(2) 1_655 . ?
Ge3 Al1 Ge2 82.9(7) 1_655 . ?
Ge3 Al1 Ge2 82.9(7) . . ?
Ge3 Al1 Ge2 82.9(7) 1_655 1_554 ?
Ge3 Al1 Ge2 82.9(7) . 1_554 ?
Ge2 Al1 Ge2 139(2) . 1_554 ?
Ge3 Al1 Ge1 110.7(10) 1_655 13 ?
Ge3 Al1 Ge1 110.7(10) . 13 ?
Ge2 Al1 Ge1 110.5(10) . 13 ?
Ge2 Al1 Ge1 110.5(10) 1_554 13 ?
Ge3 Al1 Sm1 137.5(3) 1_655 1_554 ?
Ge3 Al1 Sm1 65.5(3) . 1_554 ?
Ge2 Al1 Sm1 139.6(3) . 1_554 ?
Ge2 Al1 Sm1 63.8(3) 1_554 1_554 ?
Ge1 Al1 Sm1 62.8(6) 13 1_554 ?
Ge3 Al1 Sm1 65.5(3) 1_655 1_655 ?
Ge3 Al1 Sm1 137.5(3) . 1_655 ?
Ge2 Al1 Sm1 63.8(3) . 1_655 ?
Ge2 Al1 Sm1 139.6(3) 1_554 1_655 ?
Ge1 Al1 Sm1 62.8(6) 13 1_655 ?
Sm1 Al1 Sm1 125.6(13) 1_554 1_655 ?
Ge3 Al1 Sm1 65.5(3) 1_655 1_654 ?
Ge3 Al1 Sm1 137.5(3) . 1_654 ?
Ge2 Al1 Sm1 139.6(3) . 1_654 ?
Ge2 Al1 Sm1 63.8(3) 1_554 1_654 ?
Ge1 Al1 Sm1 62.8(6) 13 1_654 ?
Sm1 Al1 Sm1 76.0(5) 1_554 1_654 ?
Sm1 Al1 Sm1 79.8(5) 1_655 1_654 ?
Ge3 Al1 Sm1 137.5(3) 1_655 . ?
Ge3 Al1 Sm1 65.5(3) . . ?
Ge2 Al1 Sm1 63.8(3) . . ?
Ge2 Al1 Sm1 139.6(3) 1_554 . ?
Ge1 Al1 Sm1 62.8(6) 13 . ?
Sm1 Al1 Sm1 79.8(5) 1_554 . ?
Sm1 Al1 Sm1 76.0(5) 1_655 . ?
Sm1 Al1 Sm1 125.6(13) 1_654 . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        26.33
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         4.226
_refine_diff_density_min         -4.425
_refine_diff_density_rms         0.525


# start Validation Reply Form
_vrf_PLAT213_Sm                  
;
PROBLEM: Atom Al1             has ADP max/min Ratio .....        6.9 oblate
RESPONSE: Al1 site is only 1/4 occupied
;
