data_FFSM21B_matrix
# SUBMISSION DETAILS

_publ_contact_author_name
;
Prof. Dr. Oliver Oeckler
;

_publ_contact_author_address
; 
Institut für Mineralogie, Kristallographie und Materialwissenschaft
Universität Leipzig
Scharnhorststr. 20
04275 Leipzig, Germany
;

_publ_contact_author_email           oliver.oeckler@gmx.de
_publ_contact_author_fax             +49/341/97-36299
_publ_contact_author_phone           +49/341/97-36251


#=======================================================================

# TITLE AND AUTHOR LIST

_publ_section_title
;


;
loop_
 _publ_author_name
 _publ_author_address
      'Felix Fahrnbauer'
;     Institut für Mineralogie, Kristallographie und
      Materialwissenschaft
      Universität Leipzig
      Scharnhorststr. 20
      D-04275 Leipzig
      Germany   
;
      'Tobias Rosenthal'
;     Department Chemie 
      Ludwig-Maximilians-Universität
      Butenandtstr. 5-13 (Haus D)
      D-81377 München
      Germany 
;
     'Gerald Wagner'
;     Institut für Mineralogie, Kristallographie und
      Materialwissenschaft
      Universität Leipzig
      Scharnhorststr. 20
      D-04275 Leipzig
      Germany 
;	
      'Oliver Oeckler'
;     Institut für Mineralogie, Kristallographie und
      Materialwissenschaft
      Universität Leipzig
      Scharnhorststr. 20
      D-04275 Leipzig
      Germany
; 

#=======================================================================

# CHRySTAL DATA
 
_audit_creation_method            'SHELXL-2014/7'
_shelx_SHELXL_version_number      '2014/7'
_chemical_name_systematic         ?
_chemical_name_common             'germanium antimony telluride'
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum		  'Ge0.77 Sb0.15 Te' 
_chemical_formula_weight          202.19

loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'Ge'  'Ge'   0.2870   0.3609
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Sb'  'Sb'   0.0537   2.0709
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Te'  'Te'  -0.0510   2.2176
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_space_group_crystal_system       trigonal
_space_group_IT_number            160
_space_group_name_H-M_alt         'R 3 m :H'
_space_group_name_Hall            'R 3 -2"'
 
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
 
loop_
 _space_group_symop_operation_xyz
 'x, y, z'
 '-y, x-y, z'
 '-x+y, -x, z'
 '-y, -x, z'
 '-x+y, y, z'
 'x, x-y, z'
 'x+2/3, y+1/3, z+1/3'
 '-y+2/3, x-y+1/3, z+1/3'
 '-x+y+2/3, -x+1/3, z+1/3'
 '-y+2/3, -x+1/3, z+1/3'
 '-x+y+2/3, y+1/3, z+1/3'
 'x+2/3, x-y+1/3, z+1/3'
 'x+1/3, y+2/3, z+2/3'
 '-y+1/3, x-y+2/3, z+2/3'
 '-x+y+1/3, -x+2/3, z+2/3'
 '-y+1/3, -x+2/3, z+2/3'
 '-x+y+1/3, y+2/3, z+2/3'
 'x+1/3, x-y+2/3, z+2/3'
 
_cell_length_a                    4.2348(11)
_cell_length_b                    4.2348(11)
_cell_length_c                    10.373(3)
_cell_angle_alpha                 90
_cell_angle_beta                  90
_cell_angle_gamma                 120
_cell_volume                      161.10(11)
_cell_formula_units_Z             3
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used     ?
_cell_measurement_theta_min       ?
_cell_measurement_theta_max       ?
 
_exptl_crystal_description        'microcrystallite'
_exptl_crystal_colour             metallic_dark_grey
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     6.252          
_exptl_crystal_F_000              253.4
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.0005
_exptl_crystal_size_mid           0.0003
_exptl_crystal_size_min           0.0001
_exptl_absorpt_coefficient_mu     9.051
_shelx_estimated_absorpt_T_min    ?
_shelx_estimated_absorpt_T_max    ?
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.45
_exptl_absorpt_correction_T_max   1
_exptl_absorpt_process_details    'SADABS'
_exptl_absorpt_special_details    
;
There is almost no absorption in such a microcrystal, the correction
by SADABS with a transmission ratio 0.49 / 1 describes scaling and beam
inhomogeneity rather than absorption.
;
_diffrn_ambient_temperature       293(2)
_diffrn_radiation_wavelength      0.2946
_diffrn_radiation_type            'synchrotron'
_diffrn_source                    'ESRF beamline ID11'
_diffrn_measurement_device_type   'Heavy Duty (Huber)'
_diffrn_measurement_method        'oscillation'
_diffrn_detector_area_resol_mean  ?
_diffrn_reflns_number             871
_diffrn_reflns_av_unetI/netI      0.0797
_diffrn_reflns_av_R_equivalents    ?
_diffrn_reflns_limit_h_min        -7
_diffrn_reflns_limit_h_max        7
_diffrn_reflns_limit_k_min        -7
_diffrn_reflns_limit_k_max        7
_diffrn_reflns_limit_l_min        -18
_diffrn_reflns_limit_l_max        18
_diffrn_reflns_theta_min          2.442
_diffrn_reflns_theta_max          15.361
_diffrn_reflns_theta_full         10.181
_diffrn_measured_fraction_theta_max   0.940
_diffrn_measured_fraction_theta_full  0.980
_diffrn_reflns_Laue_measured_fraction_max    0.940
_diffrn_reflns_Laue_measured_fraction_full   0.980
_diffrn_reflns_point_group_measured_fraction_max   0.939
_diffrn_reflns_point_group_measured_fraction_full  0.980
_reflns_number_total              871
_reflns_number_gt                 871
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.979
_reflns_Friedel_fraction_max      0.938
_reflns_Friedel_fraction_full     0.979
 
_reflns_special_details
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
 
_computing_data_collection        'Spec software'
_computing_cell_refinement        'SAINT'
_computing_data_reduction         'SAINT'
_computing_structure_solution     model
_computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics     ?
_computing_publication_material   ?
_refine_special_details
;
 Refined as a 4-component twin, neglecting additional inversion twinning.
;
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+0.1858P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      model
_atom_sites_solution_secondary    none
_atom_sites_solution_hydrogens    none
_refine_ls_hydrogen_treatment     none
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        none
_refine_ls_abs_structure_details
;
 Flack x determined using 125 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack    0.32(4)
_chemical_absolute_configuration  ?
_refine_ls_number_reflns          138
_refine_ls_number_parameters      9
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0314
_refine_ls_R_factor_gt            0.0314
_refine_ls_wR_factor_ref          0.0885
_refine_ls_wR_factor_gt           0.0885
_refine_ls_goodness_of_fit_ref    1.055
_refine_ls_restrained_S_all       1.055
_refine_ls_shift/su_max           0.000
_refine_ls_shift/su_mean          0.000

#=======================================================================

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
 
loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_U_iso_or_equiv
 _atom_site_adp_type
 _atom_site_occupancy
 _atom_site_site_symmetry_order  
 _atom_site_calc_flag
 _atom_site_refinement_flags_posn
 _atom_site_refinement_flags_adp
 _atom_site_refinement_flags_occupancy
 _atom_site_disorder_assembly
 _atom_site_disorder_group
Ge1 Ge 0.0000 0.0000 0.0203(12) 0.018(4)   Uani 0.7693 6 d S T P . .
Sb1 Sb 0.0000 0.0000 0.0203(12) 0.018(4)   Uani 0.1538 6 d S T P . .
Te2 Te 0.0000 0.0000 0.5000     0.0200(15) Uani 1      6 d S T P . .
 
 
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
 
loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_distance
 _geom_bond_site_symmetry_2
 _geom_bond_publ_flag
Ge1 Te2 2.878(7) 13_554 ?
Ge1 Te2 2.878(7) 13_444 ?
Ge1 Te2 2.878(7) 13_544 ?
Te2 Sb1 2.878(7) 7_445 ?
Te2 Ge1 2.878(7) 7_445 ?
Te2 Sb1 2.878(7) 7 ?
Te2 Ge1 2.878(7) 7 ?
Te2 Ge1 2.878(7) 7_455 ?
Te2 Sb1 2.878(7) 7_455 ?
Te2 Sb1 3.121(8) 13 ?
Te2 Sb1 3.121(8) 13_445 ?
Te2 Sb1 3.121(8) 13_545 ?
 
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
Te2 Ge1 Te2 94.7(3) 13_554 13_444 ?
Te2 Ge1 Te2 94.7(3) 13_554 13_544 ?
Te2 Ge1 Te2 94.7(3) 13_444 13_544 ?
Sb1 Te2 Ge1 0.0 7_445 7_445 ?
Sb1 Te2 Sb1 94.7(3) 7_445 7 ?
Ge1 Te2 Sb1 94.7(3) 7_445 7 ?
Sb1 Te2 Ge1 94.7 7_445 7 ?
Ge1 Te2 Ge1 94.7(3) 7_445 7 ?
Sb1 Te2 Ge1 0.0 7 7 ?
Sb1 Te2 Ge1 94.7 7_445 7_455 ?
Ge1 Te2 Ge1 94.7(3) 7_445 7_455 ?
Sb1 Te2 Ge1 94.7 7 7_455 ?
Ge1 Te2 Ge1 94.7(3) 7 7_455 ?
Sb1 Te2 Sb1 94.7(3) 7_445 7_455 ?
Ge1 Te2 Sb1 94.7(3) 7_445 7_455 ?
Sb1 Te2 Sb1 94.7(3) 7 7_455 ?
Ge1 Te2 Sb1 94.7(3) 7 7_455 ?
Ge1 Te2 Sb1 0.0(4) 7_455 7_455 ?
Sb1 Te2 Sb1 173.4(4) 7_445 13 ?
Ge1 Te2 Sb1 173.4(4) 7_445 13 ?
Sb1 Te2 Sb1 89.72(4) 7 13 ?
Ge1 Te2 Sb1 89.72(4) 7 13 ?
Ge1 Te2 Sb1 89.72(4) 7_455 13 ?
Sb1 Te2 Sb1 89.72(4) 7_455 13 ?
Sb1 Te2 Sb1 89.72(4) 7_445 13_445 ?
Ge1 Te2 Sb1 89.72(4) 7_445 13_445 ?
Sb1 Te2 Sb1 173.4(4) 7 13_445 ?
Ge1 Te2 Sb1 173.4(4) 7 13_445 ?
Ge1 Te2 Sb1 89.72(4) 7_455 13_445 ?
Sb1 Te2 Sb1 89.72(4) 7_455 13_445 ?
Sb1 Te2 Sb1 85.5(3) 13 13_445 ?
Sb1 Te2 Sb1 89.72(4) 7_445 13_545 ?
Ge1 Te2 Sb1 89.72(4) 7_445 13_545 ?
Sb1 Te2 Sb1 89.72(4) 7 13_545 ?
Ge1 Te2 Sb1 89.72(4) 7 13_545 ?
Ge1 Te2 Sb1 173.4(4) 7_455 13_545 ?
Sb1 Te2 Sb1 173.4(4) 7_455 13_545 ?
Sb1 Te2 Sb1 85.5(3) 13 13_545 ?
Sb1 Te2 Sb1 85.5(3) 13_445 13_545 ?
 
_refine_diff_density_max    0.896
_refine_diff_density_min   -0.843
_refine_diff_density_rms    0.191



