
#------------------ SECTION 1. GLOBAL INFORMATION ---------------------------#

data_Yb3Co4Ge13

#------------------ SUBMISSION DETAILS --------------------------------------#

_publ_contact_author_name          ?
_publ_contact_author_address       ?
_publ_contact_author_email         ?
_publ_contact_author_fax           ?
_publ_contact_author_phone         ?
_publ_requested_journal            ?

#------------------  SECTION 2. COMPOUND(S) DETAILS -------------------------#

_audit_creation_date              ?
_audit_creation_method            'WinCSD program'

#------------------ CHEMICAL INFORMATION ------------------------------------#

_chemical_formula_sum             'Co8 Ge26.07 Yb5.85'
_chemical_formula_weight          3375.87
_chemical_melting_point           ?
_chemical_compound_source         ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
YB    Yb        5.85    -.385    5.549 International_Tables_Vol_IV_Table_2.3.1
CO    Co        8.00     .349     .972 International_Tables_Vol_IV_Table_2.3.1
GE    Ge       26.07     .155    1.800 International_Tables_Vol_IV_Table_2.3.1

#------------------ UNIT CELL INFORMATION -----------------------------------#

loop_
_space_group_symop_ssg_id
_space_group_symop_ssg_operation_algebraic
1  +x1,+x2,+x3,+x4,+x5,+x6
2  +x1,-x2,-x3,+x4,-x5,-x6
3  -x1,+x2,-x3,-x4,+x5,-x6
4  -x1,-x2,+x3,-x4,-x5,+x6
5  +x2,+x3,+x1,+x5,+x6,+x4
6  +x2,-x3,-x1,+x5,-x6,-x4
7  -x2,+x3,-x1,-x5,+x6,-x4
8  -x2,-x3,+x1,-x5,-x6,+x4
9  +x3,+x1,+x2,+x6,+x4,+x5
10  +x3,-x1,-x2,+x6,-x4,-x5
11  -x3,+x1,-x2,-x6,+x4,-x5
12  -x3,-x1,+x2,-x6,-x4,+x5
13  1/2+x2,1/2+x1,1/2+x3,+x5,+x4,+x6
14  1/2+x2,1/2-x1,1/2-x3,+x5,-x4,-x6
15  1/2-x2,1/2+x1,1/2-x3,-x5,+x4,-x6
16  1/2-x2,1/2-x1,1/2+x3,-x5,-x4,+x6
17  1/2+x1,1/2+x3,1/2+x2,+x4,+x6,+x5
18  1/2+x1,1/2-x3,1/2-x2,+x4,-x6,-x5
19  1/2-x1,1/2+x3,1/2-x2,-x4,+x6,-x5
20  1/2-x1,1/2-x3,1/2+x2,-x4,-x6,+x5
21  1/2+x3,1/2+x2,1/2+x1,+x6,+x5,+x4
22  1/2+x3,1/2-x2,1/2-x1,+x6,-x5,-x4
23  1/2-x3,1/2+x2,1/2-x1,-x6,+x5,-x4
24  1/2-x3,1/2-x2,1/2+x1,-x6,-x5,+x4

_symmetry_cell_setting            cubic
_space_group_ssg_name             'P -4 3 n (à,0,0)000(0,a,0)000(0,0,a)000'
_symmetry_space_group_name_H-M    'P -4 3 n'

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

_cell_length_a                    8.72328(2)
_cell_length_b                    8.72328(2)
_cell_length_c                    8.72328(2)
_cell_angle_alpha                 90
_cell_angle_beta                  90
_cell_angle_gamma                 90
_cell_volume                      663.803(3)
_cell_formula_units_Z             1

_cell_modulation_dimension         3
loop_
  _cell_wave_vector_seq_id
  _cell_wave_vector_x
  _cell_wave_vector_y
  _cell_wave_vector_z
  1 0.49736 0.0 0.0
  2 0.0 0.49736 0.0
  3 0.0 0.0 0.49736


#------------------ CRYSTAL INFORMATION -------------------------------------#

_exptl_crystal_description        piece
_exptl_crystal_colour             black
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     8.4442         
_exptl_crystal_F_000              1459.4
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.090
_exptl_crystal_size_mid           0.030
_exptl_crystal_size_min           0.010
_exptl_absorpt_coefficient_mu     54.174
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.0980
_exptl_absorpt_correction_T_max  0.4428
_exptl_absorpt_process_details
'Blessing, R. H. (1995) Acta Cryst. A51, 33-38'

#------------------ DATA COLLECTION INFORMATION -----------------------------#

_cell_measurement_temperature          295.0
_cell_measurement_reflns_used          ?
_cell_measurement_theta_min            ?
_cell_measurement_theta_max            ?


_diffrn_ambient_temperature       200(2)
_diffrn_source                    ?
_diffrn_measurement_device_type   'Stoe IPDS 2T'
_diffrn_measurement_method        'omega scans'
_diffrn_detector_area_resol_mean  ?
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_reflns_number             441
_diffrn_reflns_av_R_equivalents   0.0406
_diffrn_reflns_av_sigmaI/netI     0.0850

_diffrn_reflns_limit_h_min           1
_diffrn_reflns_limit_h_max           11
_diffrn_reflns_limit_k_min           0
_diffrn_reflns_limit_k_max           8
_diffrn_reflns_limit_l_min          -6
_diffrn_reflns_limit_l_max           6
_diffrn_reflns_theta_min          ?
_diffrn_reflns_theta_max          28.4

_reflns_number_total              441
_reflns_threshold_expression     'Fₒ > -3σ(Fₒ)'

#------------------ COMPUTER PROGRAMS USED ----------------------------------#

_computing_data_collection        ?
_computing_cell_refinement        'WinCSD'
_computing_data_reduction         'WinCSD'
_computing_structure_solution     'WinCSD'
_computing_structure_refinement   'WinCSD'
_computing_molecular_graphics     ?
_computing_publication_material   'WinCSD (Akselrud et al, 1993)'

#### PLEASE do not forget the following reference :
#L. Akselrud, Yu. Grin.
#WinCSD: software package for crystallographic calculations (Version 4).
#J. Appl. Crystallogr., 2014, 47.

#------------------ REFINEMENT INFORMATION ----------------------------------#

_refine_special_details
; ?
;

_refine_ls_structure_factor_coef  Inet
_refine_ls_matrix_type            fullcycle

_refine_ls_weighting_scheme   calc
_refine_ls_weighting_details      '1.0079Log(Fₒ)⁴'
_refine_ls_hydrogen_treatment     ?
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_abs_structure_details  ?
_refine_ls_abs_structure_Flack    ?
_refine_ls_number_reflns          0
_refine_ls_number_parameters      0
_refine_ls_number_restraints      ?
_refine_ls_number_constraints     ?
_refine_ls_restrained_S_all       ?
_refine_ls_restrained_S_obs       ?
_refine_ls_shift/su_max           ?
_refine_ls_shift/su_mean          ?

_refine_ls_R_factor_all           ?
_refine_ls_R_factor_gt            0.0495
_refine_ls_wR_factor_all          ?
_refine_ls_wR_factor_ref          0.0568
_refine_ls_goodness_of_fit_ref    1.0
_refine_diff_density_max          ?
_refine_diff_density_min          ?

#------------------ ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS --------#

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_thermal_displace_type
_atom_site_B_iso_or_equiv
_atom_site_symmetry_multiplicity
_atom_site_occupancy
Yb   YB  0          0.25       0.5        Bani 0.690(4)  6   0.9755(9)
Co   CO  0.2488(1)  0.2488     0.2488     Bani 0.785(6)  8        1.0
Ge1  GE  0          0          0          Bani 0.36(1)   2        1.0
Ge2  GE  0.32377(6) 0.16006(6) 0.0018(1)  Bani 0.31(1)   24  0.6399(8)
Ge3  GE  0.2764(1)  0.1420(1)  0.0007(2)  Bani 0.30(4)   24   0.362(3)

loop_
  _atom_site_Fourier_wave_vector_seq_id
  _atom_site_Fourier_wave_vector_x
  _atom_site_Fourier_wave_vector_y
  _atom_site_Fourier_wave_vector_z
    1   0.00000  -0.49736   0.49736
    2   0.00000  -0.49736  -0.49736
    3   0.49736   0.49736   0.00000
    4  -0.49736   0.49736   0.00000
    5   0.49736   0.00000   0.49736
    6  -0.49736   0.00000   0.49736
    7   0.00000   0.49736   0.49736
    8   0.49736  -0.49736   0.00000
    9   0.00000   0.49736  -0.49736

loop_
  _atom_site_displace_Fourier_atom_site_label
  _atom_site_displace_Fourier_axis
  _atom_site_displace_Fourier_wave_vector_seq_id
  _atom_site_displace_Fourier_param_cos
  _atom_site_displace_Fourier_param_sin
  Yb     x   1     -0.00635     -0.00790
  Yb     y   1     -0.00655      0.00433
  Yb     z   1   0.01430(7)   0.00689(6)
  Yb     x   2   0.00635(6)   0.00790(5)
  Yb     y   2     -0.00655      0.00433
  Yb     z   2     -0.01430     -0.00689
  Yb     x   3      0         0.00689(6)
  Yb     y   3   0.00655(5)  -0.00433(6)
  Yb     z   3   0.00635(6)   0.00790(5)
  Yb     x   4      0           -0.00689
  Yb     y   4   0.00655(5)  -0.00433(6)
  Yb     z   4     -0.00635     -0.00790
  Yb     x   5      0         -0.0022(2)
  Yb     y   5   0.00969(7)      0
  Yb     z   5      0        0.00739(10)
  Yb     x   6      0        0.00739(10)
  Yb     y   6     -0.00969      0
  Yb     z   6      0         -0.0022(2)
  Co     x   3   -0.0002(3)    0.0033(2)
  Co     y   3    0.0064(2)    0.0134(1)
  Co     z   3   -0.0138(1)   -0.0018(2)
  Co     x   5    0.0064(2)    0.0134(1)
  Co     y   5   -0.0138(1)   -0.0018(2)
  Co     z   5   -0.0002(3)    0.0033(2)
  Co     x   7   -0.0138(1)   -0.0018(2)
  Co     y   7   -0.0002(3)    0.0033(2)
  Co     z   7    0.0064(2)    0.0134(1)
  Ge1    x   3      0         0.01706(8)
  Ge1    y   3      0         -0.0058(2)
  Ge1    z   3    0.0105(4)      0
  Ge1    x   5      0         -0.0058(2)
  Ge1    z   5      0         0.01706(8)
  Ge1    x   6      0            0.00585
  Ge1    z   6      0         0.01706(8)
  Ge1    y   7      0         0.01706(8)
  Ge1    z   7      0         -0.0058(2)
  Ge1    x   8      0         0.01706(8)
  Ge1    y   8      0            0.00585
  Ge1    z   8     -0.01055      0
  Ge1    y   9      0         0.01706(8)
  Ge1    z   9      0            0.00585
  Ge2    x   3   -0.0055(2)   -0.0092(3)
  Ge2    y   3    0.0172(2)   -0.0042(3)
  Ge2    z   3    0.0088(2)    0.0075(3)
  Ge2    x   5    0.0213(2)    0.0109(2)
  Ge2    y   5    0.0060(2)   -0.0136(2)
  Ge2    z   5   -0.0103(2)   -0.0092(3)
  Ge2    x   7    0.0127(2)    0.0063(2)
  Ge2    y   7    0.0075(2)    0.0098(2)
  Ge2    z   7    0.0107(2)    0.0050(3)
  Ge3    x   3    0.0105(4)    0.0074(3)
  Ge3    y   3   -0.0059(4)    0.0237(2)
  Ge3    z   3   -0.0112(3)   -0.0183(3)
  Ge3    x   5    0.0146(3)   -0.0109(4)
  Ge3    y   5   -0.0062(4)    0.0063(4)
  Ge3    z   5    0.0154(3)    0.0056(5)
  Ge3    x   7   -0.0070(3)    0.0197(3)
  Ge3    y   7   -0.0091(3)    0.0005(4)
  Ge3    z   7   -0.0006(4)   -0.0019(5)

loop_
  _atom_site_occ_Fourier_atom_site_label
  _atom_site_occ_Fourier_wave_vector_seq_id
  _atom_site_occ_Fourier_param_cos
  _atom_site_occ_Fourier_param_sin
  Ge2    3     0.043(3)     0.088(3)
  Ge2    5    -0.088(2)     0.102(3)
  Ge2    7    -0.054(3)     0.147(3)
  Ge3    3    -0.110(1)    -0.098(1)
  Ge3    5     0.006(1)    -0.000(1)
  Ge3    7    -0.260(1)    -0.006(2)



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
Yb      Ge2      2.9999(9)    5_555   yes
Yb      Ge2      2.9999(9)    7_556   yes
Yb      Ge2      2.9999(9)   18_455   yes
Yb      Ge2      2.9999(9)   20_555   yes
Yb      Ge2      3.0230(9)    6_556   yes
Yb      Ge2      3.0230(9)    8_555   yes
Yb      Ge2      3.0230(9)   17_455   yes
Yb      Ge2      3.0230(9)   19_555   yes
Yb      Ge2      3.0344(6)    9_555   yes
Yb      Ge2      3.0344(6)   11_556   yes
Yb      Ge2      3.0344(6)   14_455   yes
Yb      Ge2      3.0344(6)   16_555   yes
Yb      Co       3.084(1)      .      yes
Yb      Co       3.084(1)     3_556   yes
Yb      Co       3.084(1)    14_455   yes
Yb      Co       3.084(1)    16_555   yes
Yb      Ge3      3.131(1)     9_555   yes
Yb      Ge3      3.131(1)    11_556   yes
Yb      Ge3      3.131(1)    14_455   yes
Yb      Ge3      3.131(1)    16_555   yes
Yb      Ge3      3.173(2)     5_555   yes
Yb      Ge3      3.173(2)     7_556   yes
Yb      Ge3      3.173(2)    18_455   yes
Yb      Ge3      3.173(2)    20_555   yes
Yb      Ge3      3.182(2)     6_556   yes
Yb      Ge3      3.182(2)     8_555   yes
Yb      Ge3      3.182(2)    17_455   yes
Yb      Ge3      3.182(2)    19_555   yes
Yb      Yb       4.3616(1)    2_556   yes
Yb      Yb       4.3616(1)    2_566   yes
Co      Ge3      2.368(2)      .      yes
Co      Ge3      2.368(2)     5_555   yes
Co      Ge3      2.368(2)     9_555   yes
Co      Ge2      2.381(2)      .      yes
Co      Ge2      2.381(2)     5_555   yes
Co      Ge2      2.381(2)     9_555   yes
Co      Ge3      2.405(2)    16_555   yes
Co      Ge3      2.405(2)    19_555   yes
Co      Ge3      2.405(2)    22_555   yes
Co      Ge2      2.430(2)    16_555   yes
Co      Ge2      2.430(2)    19_555   yes
Co      Ge2      2.430(2)    22_555   yes
Ge1     Ge3      2.711(1)      .      yes
Ge1     Ge3      2.711(1)     2_555   yes
Ge1     Ge3      2.711(1)     3_555   yes
Ge1     Ge3      2.711(1)     4_555   yes
Ge1     Ge3      2.711(1)     5_555   yes
Ge1     Ge3      2.711(1)     6_555   yes
Ge1     Ge3      2.711(1)     7_555   yes
Ge1     Ge3      2.711(1)     8_555   yes
Ge1     Ge3      2.711(1)     9_555   yes
Ge1     Ge3      2.711(1)    10_555   yes
Ge1     Ge3      2.711(1)    11_555   yes
Ge1     Ge3      2.711(1)    12_555   yes
Ge1     Ge2      3.1507(6)     .      yes
Ge1     Ge2      3.1507(6)    2_555   yes
Ge1     Ge2      3.1507(6)    3_555   yes
Ge1     Ge2      3.1507(6)    4_555   yes
Ge1     Ge2      3.1507(6)    5_555   yes
Ge1     Ge2      3.1507(6)    6_555   yes
Ge1     Ge2      3.1507(6)    7_555   yes
Ge1     Ge2      3.1507(6)    8_555   yes
Ge1     Ge2      3.1507(6)    9_555   yes
Ge1     Ge2      3.1507(6)   10_555   yes
Ge1     Ge2      3.1507(6)   11_555   yes
Ge1     Ge2      3.1507(6)   12_555   yes
Ge2     Ge3      2.668(1)     2_555   yes
Ge2     Ge2      2.681(1)    22_555   yes
Ge2     Ge2      2.681(1)    24_554   yes
Ge2     Ge2      2.7927(8)    2_555   yes
Ge2     Ge3      3.017(2)    22_555   yes
Ge2     Ge3      3.031(2)    24_554   yes
Ge2     Ge2      3.0746(8)    3_655   yes
Ge2     Ge3      3.191(2)     5_555   yes
Ge2     Ge3      3.221(2)     6_555   yes
Ge2     Ge3      3.235(2)     9_555   yes
Ge2     Ge3      3.259(2)    11_555   yes
Ge2     Ge2      3.440(1)     5_555   yes
Ge2     Ge2      3.440(1)     9_555   yes
Ge2     Ge2      3.479(1)     6_555   yes
Ge2     Ge2      3.479(1)    11_555   yes
Ge2     Ge3      3.491(1)     3_655   yes
Ge3     Ge3      2.478(1)     2_555   yes
Ge3     Ge3      2.946(2)     5_555   yes
Ge3     Ge3      2.946(2)     9_555   yes
Ge3     Ge3      2.962(2)     6_555   yes
Ge3     Ge3      2.962(2)    11_555   yes
Ge3     Ge3      3.340(2)    22_555   yes
Ge3     Ge3      3.340(2)    24_554   yes

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Ge2     Yb      Ge2       87.62(3)    5_555    .      7_556  yes
Ge2     Yb      Ge2      121.38(3)    5_555    .     18_455  yes
Ge2     Yb      Ge2      121.38(3)    5_555    .     20_555  yes
Ge2     Yb      Co       133.56(3)    5_555    .      3_556  yes
Ge2     Yb      Co        88.42(3)    5_555    .     14_455  yes
Ge2     Yb      Co        91.85(3)    5_555    .     16_555  yes
Ge2     Yb      Ge3      124.42(3)    5_555    .     11_556  yes
Ge2     Yb      Ge3      114.20(3)    5_555    .     14_455  yes
