
#=======================================================================
data_global
#=======================================================================

_audit_creation_method                   'Jana2006 Version : 25/10/2015'

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

# 1. SUBMISSION DETAILS

_publ_contact_author_name                'Valeriy Yu. Verchenko'
_publ_contact_author_address
;
Department of Chemistry, Lomonosov Moscow State University
Leninskie gory 1 building 3
GSP-1 119991 Moscow
Russia
;
_publ_contact_author_email               'verchenko@inorg.chem.msu.ru'
_publ_contact_author_fax                 '+7 (495) 939 4788'
_publ_contact_author_phone               '+7 (495) 939 1200'

_publ_requested_journal                  'Dalton Transactions'

_publ_contact_letter
; ?
;

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

# 2. TITLE AND AUTHOR LIST

_publ_section_title
;
New Fe-based layered telluride Fe3-dAs1-yTe₂: synthesis,
crystal structure and physical properties
;

loop_
 _publ_author_name
 _publ_author_address
'Verchenko, Valeriy'
;
Department of Chemistry,
Lomonosov Moscow State University
Leninskie gory 1 building 3
119991 Moscow
Russia
;
'Sokolov, Sergei'
;
Institute of Nanotechnology and Microelectronics
of the Russian Academy of Sciences
Leninsky avenue 32A
119991 Moscow
Russia
;
'Tsirlin, Alexander'
;
Experimental Physics VI, Center for Electronic Correlations and Magnetism,
Institute of Physics, University of Augsburg
Universitatsstrasse 1
86135 Augsburg
Germany
;
'Sobolev, Alexey'
;
Department of Chemistry,
Lomonosov Moscow State University
Leninskie gory 1 building 3
119991 Moscow
Russia
;
'Presniakov, Igor'
;
Department of Chemistry,
Lomonosov Moscow State University
Leninskie gory 1 building 3
119991 Moscow
Russia
;
'Bykov, Mikhail'
;
Department of Chemistry,
Lomonosov Moscow State University
Leninskie gory 1 building 3
119991 Moscow
Russia
;
'Kirsanova, Maria'
;
Skolkovo Institute of Science and Technology
Skolkovo Innovation Center building 3
143026 Moscow
Russia
;
'Shevelkov, Andrei'
;
Department of Chemistry,
Lomonosov Moscow State University
Leninskie gory 1 building 3
119991 Moscow
Russia
;

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

# 3. CHEMICAL DATA

_chemical_formula_sum                    'As0.96 Fe2.643 Te2'
_chemical_formula_weight                 474.7

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

# 4. POWDER SPECIMEN AND CRYSTAL DATA

_symmetry_cell_setting                   hexagonal
_symmetry_space_group_name_H-M           'P 63/m m c'
_symmetry_space_group_name_Hall          '-P 6c;-2c'
_symmetry_Int_Tables_number              194

loop_
 _space_group_symop_id
 _space_group_symop_operation_xyz
 1   x,y,z
 2   -y,x-y,z
 3   -x+y,-x,z
 4   -x,-y,z+1/2
 5   y,-x+y,z+1/2
 6   x-y,x,z+1/2
 7   y,x,-z
 8   x-y,-y,-z
 9   -x,-x+y,-z
 10  -y,-x,-z+1/2
 11  -x+y,y,-z+1/2
 12  x,x-y,-z+1/2
 13  -x,-y,-z
 14  y,-x+y,-z
 15  x-y,x,-z
 16  x,y,-z+1/2
 17  -y,x-y,-z+1/2
 18  -x+y,-x,-z+1/2
 19  -y,-x,z
 20  -x+y,y,z
 21  x,x-y,z
 22  y,x,z+1/2
 23  x-y,-y,z+1/2
 24  -x,-x+y,z+1/2

_cell_length_a                           3.910520(7)
_cell_length_b                           3.910520(7)
_cell_length_c                           17.15815(4)
_cell_angle_alpha                        90
_cell_angle_beta                         90
_cell_angle_gamma                        120
_cell_volume                             227.2323(7)


_cell_formula_units_Z                    2
_cell_measurement_temperature            963
_cell_measurement_reflns_used            40
_cell_measurement_theta_min              1.000
_cell_measurement_theta_max              38.001
_cell_special_details
; ?
;

_exptl_crystal_density_diffrn            6.9383
_exptl_crystal_F_000                     409
_exptl_absorpt_coefficient_mu            4.944

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

# 5. EXPERIMENTAL DATA

_exptl_special_details                   ?
_pd_instr_location
;
High-resolution powder diffractometer instrument belonging to the 
ID31 beam line at the 
European Synchrotron Radiation Facility (ESRF), Grenoble, France.
;
_pd_calibration_special_details
;
Si standard NIST 640c
;

_diffrn_ambient_temperature              963
_diffrn_source                           Synchrotron
_diffrn_radiation_type                   Synchrotron
_diffrn_radiation_wavelength             0.39996
_diffrn_measurement_device
;
HRPXRD diffractometer at the ID31 beam line (ESRF)
;
_diffrn_detector_type                    'Si (111) crystal analyzer'

_pd_meas_scan_method                     cont
_diffrn_measurement_method               'Debye-Scherrer'
_pd_meas_special_details
; ?
;
_pd_meas_number_of_points                37002
_pd_meas_2theta_range_min                1.000
_pd_meas_2theta_range_max                38.001
_pd_meas_2theta_range_inc                0.001

_diffrn_radiation_probe                  X-ray

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

# 6. REFINEMENT DATA

_pd_proc_ls_special_details
; ?
;
_pd_proc_ls_profile_function             'Lorentzian'
_pd_proc_ls_background_function          '15 Chebyshev polynoms'
_pd_proc_ls_pref_orient_corr             none
_pd_proc_ls_prof_R_factor                0.1100
_pd_proc_ls_prof_wR_factor               0.1350
_pd_proc_ls_prof_wR_expected             0.0998

_refine_special_details
; ?
;

_refine_ls_R_factor_gt                   0.0348
_refine_ls_wR_factor_gt                  0.0325
_refine_ls_R_factor_all                  0.0733
_refine_ls_wR_factor_all                 0.0342
_refine_ls_goodness_of_fit_all           1.35
_refine_ls_number_parameters             34
_refine_ls_number_restraints             0
_refine_ls_number_constraints            0
_refine_ls_weighting_scheme              sigma
_refine_ls_weighting_details             ?
_refine_ls_shift/su_max                  0.0494
_refine_ls_shift/su_mean                 0.0021
_refine_diff_density_max                 1.22
_refine_diff_density_min                 -2.09

_pd_proc_2theta_range_min                1
_pd_proc_2theta_range_max                38.001
_pd_proc_2theta_range_inc                0.001
_pd_proc_wavelength                      0.39996

_pd_block_diffractogram_id               ?
_pd_proc_info_excluded_regions           ?
_pd_proc_info_data_reduction             ?

loop_
 _atom_type_symbol
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 As   0.2820  0.7304
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 Fe   0.1886  0.2897
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 Te  -2.9992  0.6035
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

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

# 7. 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_adp_type
 _atom_site_U_iso_or_equiv
 _atom_site_site_symmetry_multiplicity
 _atom_site_occupancy
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_assembly
 _atom_site_disorder_group
  Fe1 Fe 0 0 0.67066(7) Uani 0.0577(5) 4 1 d . . .
  Fe2 Fe 0.666667 0.333333 0.75 Uani 0.0371(11) 2 0.559(3) d . . .
  Fe3 Fe 0 0 0.5 Uiso 0.05 2 0.084(2) d . . .
  As1 As 0.333333 0.666667 0.75 Uani 0.0481(5) 2 0.96 d . . .
  Te1 Te 0.666667 0.333333 0.58794(4) Uani 0.0483(2) 4 1 d . . .


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

# 8. MOLECULAR GEOMETRY

loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_site_symmetry_1
 _geom_bond_site_symmetry_2
 _geom_bond_distance
 _geom_bond_publ_flag
  Fe1 Fe1 . 10_556 2.7228(17) ?
  Fe1 Fe2 . 1_445 2.6364(6) ?
  Fe1 Fe2 . 1_455 2.6364(6) ?
  Fe1 Fe2 . . 2.6364(6) ?
  Fe1 As1 . 1_445 2.6364(6) ?
  Fe1 As1 . 1_545 2.6364(6) ?
  Fe1 As1 . . 2.6364(6) ?
  Fe1 Te1 . 1_445 2.6667(7) ?
  Fe1 Te1 . 1_455 2.6667(7) ?
  Fe1 Te1 . . 2.6667(7) ?
  Fe1 Fe3 . . 2.9281(12) ?
  Fe2 As1 . 1_545 2.257738(11) ?
  Fe2 As1 . . 2.2577 ?
  Fe2 As1 . 1_655 2.257738(11) ?
  Fe2 Te1 . . 2.7806(6) ?
  Fe2 Te1 . 10_666 2.7806(6) ?
  Te1 Fe3 . . 2.7156(4) ?
  Te1 Fe3 . 1_655 2.7156(4) ?
  Te1 Fe3 . 1_665 2.7156(4) ?

loop_
 _geom_angle_atom_site_label_1
 _geom_angle_atom_site_label_2
 _geom_angle_atom_site_label_3
 _geom_angle_site_symmetry_1
 _geom_angle_site_symmetry_2
 _geom_angle_site_symmetry_3
 _geom_angle
 _geom_angle_publ_flag
  Fe1 Fe1 Fe2 10_556 . 1_445 58.91(2) ?
  Fe1 Fe1 Fe2 10_556 . 1_455 58.91(2) ?
  Fe1 Fe1 Fe2 10_556 . . 58.91(2) ?
  Fe1 Fe1 As1 10_556 . 1_445 58.91(2) ?
  Fe1 Fe1 As1 10_556 . 1_545 58.91(2) ?
  Fe1 Fe1 As1 10_556 . . 58.91(2) ?
  Fe1 Fe1 Te1 10_556 . 1_445 122.15(3) ?
  Fe1 Fe1 Te1 10_556 . 1_455 122.15(3) ?
  Fe1 Fe1 Te1 10_556 . . 122.15(3) ?
  Fe1 Fe1 Fe3 10_556 . . 180.0(5) ?
  Fe2 Fe1 Fe2 1_445 . 1_455 95.74(3) ?
  Fe2 Fe1 Fe2 1_445 . . 95.74(3) ?
  Fe2 Fe1 As1 1_445 . 1_445 50.704(13) ?
  Fe2 Fe1 As1 1_445 . 1_545 50.704(13) ?
  Fe2 Fe1 As1 1_445 . . 117.82(5) ?
  Fe2 Fe1 Te1 1_445 . 1_445 63.242(12) ?
  Fe2 Fe1 Te1 1_445 . 1_455 129.592(3) ?
  Fe2 Fe1 Te1 1_445 . . 129.592(3) ?
  Fe2 Fe1 Fe3 1_445 . . 121.09(2) ?
  Fe2 Fe1 Fe2 1_455 . . 95.74(3) ?
  Fe2 Fe1 As1 1_455 . 1_445 50.704(13) ?
  Fe2 Fe1 As1 1_455 . 1_545 117.82(5) ?
  Fe2 Fe1 As1 1_455 . . 50.704(13) ?
  Fe2 Fe1 Te1 1_455 . 1_445 129.592(3) ?
  Fe2 Fe1 Te1 1_455 . 1_455 63.243(12) ?
  Fe2 Fe1 Te1 1_455 . . 129.592(3) ?
  Fe2 Fe1 Fe3 1_455 . . 121.09(2) ?
  Fe2 Fe1 As1 . . 1_445 117.82(5) ?
  Fe2 Fe1 As1 . . 1_545 50.704(13) ?
  Fe2 Fe1 As1 . . . 50.704(13) ?
  Fe2 Fe1 Te1 . . 1_445 129.592(3) ?
  Fe2 Fe1 Te1 . . 1_455 129.592(3) ?
  Fe2 Fe1 Te1 . . . 63.242(12) ?
  Fe2 Fe1 Fe3 . . . 121.09(2) ?
  As1 Fe1 As1 1_445 . 1_545 95.74(3) ?
  As1 Fe1 As1 1_445 . . 95.74(3) ?
  As1 Fe1 Te1 1_445 . 1_445 84.968(8) ?
  As1 Fe1 Te1 1_445 . 1_455 84.968(8) ?
  As1 Fe1 Te1 1_445 . . 178.94(5) ?
  As1 Fe1 Fe3 1_445 . . 121.09(2) ?
  As1 Fe1 As1 1_545 . . 95.74(3) ?
  As1 Fe1 Te1 1_545 . 1_445 84.968(8) ?
  As1 Fe1 Te1 1_545 . 1_455 178.94(5) ?
  As1 Fe1 Te1 1_545 . . 84.968(8) ?
  As1 Fe1 Fe3 1_545 . . 121.09(2) ?
  As1 Fe1 Te1 . . 1_445 178.94(5) ?
  As1 Fe1 Te1 . . 1_455 84.968(8) ?
  As1 Fe1 Te1 . . . 84.968(8) ?
  As1 Fe1 Fe3 . . . 121.09(2) ?
  Te1 Fe1 Te1 1_445 . 1_455 94.31(3) ?
  Te1 Fe1 Te1 1_445 . . 94.31(3) ?
  Te1 Fe1 Fe3 1_445 . . 57.85(3) ?
  Te1 Fe1 Te1 1_455 . . 94.31(3) ?
  Te1 Fe1 Fe3 1_455 . . 57.85(3) ?
  Te1 Fe1 Fe3 . . . 57.85(3) ?
  Fe1 Fe2 Fe1 . . 1_655 95.74(2) ?
  Fe1 Fe2 Fe1 . . 1_665 95.74(2) ?
  Fe1 Fe2 Fe1 . . 10_556 62.18(3) ?
  Fe1 Fe2 Fe1 . . 10_656 129.296(9) ?
  Fe1 Fe2 Fe1 . . 10_666 129.296(9) ?
  Fe1 Fe2 As1 . . 1_545 64.648(7) ?
  Fe1 Fe2 As1 . . . 64.648(7) ?
  Fe1 Fe2 As1 . . 1_655 148.91(2) ?
  Fe1 Fe2 Te1 . . . 58.91(2) ?
  Fe1 Fe2 Te1 . . 10_666 121.09(2) ?
  Fe1 Fe2 Fe1 1_655 . 1_665 95.74(2) ?
  Fe1 Fe2 Fe1 1_655 . 10_556 129.296(9) ?
  Fe1 Fe2 Fe1 1_655 . 10_656 62.18(3) ?
  Fe1 Fe2 Fe1 1_655 . 10_666 129.296(9) ?
  Fe1 Fe2 As1 1_655 . 1_545 64.648(7) ?
  Fe1 Fe2 As1 1_655 . . 148.91(2) ?
  Fe1 Fe2 As1 1_655 . 1_655 64.648(7) ?
  Fe1 Fe2 Te1 1_655 . . 58.91(2) ?
  Fe1 Fe2 Te1 1_655 . 10_666 121.09(2) ?
  Fe1 Fe2 Fe1 1_665 . 10_556 129.296(9) ?
  Fe1 Fe2 Fe1 1_665 . 10_656 129.296(9) ?
  Fe1 Fe2 Fe1 1_665 . 10_666 62.18(3) ?
  Fe1 Fe2 As1 1_665 . 1_545 148.91(2) ?
  Fe1 Fe2 As1 1_665 . . 64.648(7) ?
  Fe1 Fe2 As1 1_665 . 1_655 64.648(7) ?
  Fe1 Fe2 Te1 1_665 . . 58.91(2) ?
  Fe1 Fe2 Te1 1_665 . 10_666 121.09(2) ?
  Fe1 Fe2 Fe1 10_556 . 10_656 95.74(2) ?
  Fe1 Fe2 Fe1 10_556 . 10_666 95.74(2) ?
  Fe1 Fe2 As1 10_556 . 1_545 64.648(7) ?
  Fe1 Fe2 As1 10_556 . . 64.648(7) ?
  Fe1 Fe2 As1 10_556 . 1_655 148.91(2) ?
  Fe1 Fe2 Te1 10_556 . . 121.09(2) ?
  Fe1 Fe2 Te1 10_556 . 10_666 58.91(2) ?
  Fe1 Fe2 Fe1 10_656 . 10_666 95.74(2) ?
  Fe1 Fe2 As1 10_656 . 1_545 64.648(7) ?
  Fe1 Fe2 As1 10_656 . . 148.91(2) ?
  Fe1 Fe2 As1 10_656 . 1_655 64.648(7) ?
  Fe1 Fe2 Te1 10_656 . . 121.09(2) ?
  Fe1 Fe2 Te1 10_656 . 10_666 58.91(2) ?
  Fe1 Fe2 As1 10_666 . 1_545 148.91(2) ?
  Fe1 Fe2 As1 10_666 . . 64.648(7) ?
  Fe1 Fe2 As1 10_666 . 1_655 64.648(7) ?
  Fe1 Fe2 Te1 10_666 . . 121.09(2) ?
  Fe1 Fe2 Te1 10_666 . 10_666 58.91(2) ?
  As1 Fe2 As1 1_545 . . 119.99990(15) ?
  As1 Fe2 As1 1_545 . 1_655 120.00019(12) ?
  As1 Fe2 Te1 1_545 . . 90 ?
  As1 Fe2 Te1 1_545 . 10_666 90 ?
  As1 Fe2 As1 . . 1_655 119.99990(15) ?
  As1 Fe2 Te1 . . . 90 ?
  As1 Fe2 Te1 . . 10_666 90 ?
  As1 Fe2 Te1 1_655 . . 90 ?
  As1 Fe2 Te1 1_655 . 10_666 90 ?
  Te1 Fe2 Te1 . . 10_666 180.0(5) ?
  Fe1 As1 Fe1 . . 1_565 95.74(2) ?
  Fe1 As1 Fe1 . . 1_665 95.74(2) ?
  Fe1 As1 Fe1 . . 10_556 62.18(3) ?
  Fe1 As1 Fe1 . . 10_566 129.296(9) ?
  Fe1 As1 Fe1 . . 10_666 129.296(9) ?
  Fe1 As1 Fe2 . . 1_455 64.648(7) ?
  Fe1 As1 Fe2 . . . 64.648(7) ?
  Fe1 As1 Fe2 . . 1_565 148.91(2) ?
  Fe1 As1 Fe1 1_565 . 1_665 95.74(2) ?
  Fe1 As1 Fe1 1_565 . 10_556 129.296(9) ?
  Fe1 As1 Fe1 1_565 . 10_566 62.18(3) ?
  Fe1 As1 Fe1 1_565 . 10_666 129.296(9) ?
  Fe1 As1 Fe2 1_565 . 1_455 64.648(7) ?
  Fe1 As1 Fe2 1_565 . . 148.91(2) ?
  Fe1 As1 Fe2 1_565 . 1_565 64.648(7) ?
  Fe1 As1 Fe1 1_665 . 10_556 129.296(9) ?
  Fe1 As1 Fe1 1_665 . 10_566 129.296(9) ?
  Fe1 As1 Fe1 1_665 . 10_666 62.18(3) ?
  Fe1 As1 Fe2 1_665 . 1_455 148.91(2) ?
  Fe1 As1 Fe2 1_665 . . 64.648(7) ?
  Fe1 As1 Fe2 1_665 . 1_565 64.648(7) ?
  Fe1 As1 Fe1 10_556 . 10_566 95.74(2) ?
  Fe1 As1 Fe1 10_556 . 10_666 95.74(2) ?
  Fe1 As1 Fe2 10_556 . 1_455 64.648(7) ?
  Fe1 As1 Fe2 10_556 . . 64.648(7) ?
  Fe1 As1 Fe2 10_556 . 1_565 148.91(2) ?
  Fe1 As1 Fe1 10_566 . 10_666 95.74(2) ?
  Fe1 As1 Fe2 10_566 . 1_455 64.648(7) ?
  Fe1 As1 Fe2 10_566 . . 148.91(2) ?
  Fe1 As1 Fe2 10_566 . 1_565 64.648(7) ?
  Fe1 As1 Fe2 10_666 . 1_455 148.91(2) ?
  Fe1 As1 Fe2 10_666 . . 64.648(7) ?
  Fe1 As1 Fe2 10_666 . 1_565 64.648(7) ?
  Fe2 As1 Fe2 1_455 . . 119.99990(15) ?
  Fe2 As1 Fe2 1_455 . 1_565 120.00019(12) ?
  Fe2 As1 Fe2 . . 1_565 119.99990(15) ?
  Fe1 Te1 Fe1 . . 1_655 94.31(3) ?
  Fe1 Te1 Fe1 . . 1_665 94.31(3) ?
  Fe1 Te1 Fe2 . . . 57.85(3) ?
  Fe1 Te1 Fe3 . . . 65.91(2) ?
  Fe1 Te1 Fe3 . . 1_655 130.365(7) ?
  Fe1 Te1 Fe3 . . 1_665 130.365(7) ?
  Fe1 Te1 Fe1 1_655 . 1_665 94.31(3) ?
  Fe1 Te1 Fe2 1_655 . . 57.85(3) ?
  Fe1 Te1 Fe3 1_655 . . 130.365(7) ?
  Fe1 Te1 Fe3 1_655 . 1_655 65.91(2) ?
  Fe1 Te1 Fe3 1_655 . 1_665 130.365(7) ?
  Fe1 Te1 Fe2 1_665 . . 57.85(3) ?
  Fe1 Te1 Fe3 1_665 . . 130.365(7) ?
  Fe1 Te1 Fe3 1_665 . 1_655 130.365(7) ?
  Fe1 Te1 Fe3 1_665 . 1_665 65.91(2) ?
  Fe2 Te1 Fe3 . . . 123.757(11) ?
  Fe2 Te1 Fe3 . . 1_655 123.757(11) ?
  Fe2 Te1 Fe3 . . 1_665 123.757(11) ?
  Fe3 Te1 Fe3 . . 1_655 92.112(15) ?
  Fe3 Te1 Fe3 . . 1_665 92.112(15) ?
  Fe3 Te1 Fe3 1_655 . 1_665 92.112(15) ?
  Fe1 Fe3 Fe1 . . 7_556 180.0(5) ?
  Fe1 Fe3 Te1 . . 1_445 56.243(11) ?
  Fe1 Fe3 Te1 . . 1_455 56.243(11) ?
  Fe1 Fe3 Te1 . . . 56.243(11) ?
  Fe1 Fe3 Te1 . . 7_446 123.757(11) ?
  Fe1 Fe3 Te1 . . 7_546 123.757(11) ?
  Fe1 Fe3 Te1 . . 7_556 123.757(11) ?
  Fe1 Fe3 Te1 7_556 . 1_445 123.757(11) ?
  Fe1 Fe3 Te1 7_556 . 1_455 123.757(11) ?
  Fe1 Fe3 Te1 7_556 . . 123.757(11) ?
  Fe1 Fe3 Te1 7_556 . 7_446 56.243(11) ?
  Fe1 Fe3 Te1 7_556 . 7_546 56.243(11) ?
  Fe1 Fe3 Te1 7_556 . 7_556 56.243(11) ?
  Te1 Fe3 Te1 1_445 . 1_455 92.112(11) ?
  Te1 Fe3 Te1 1_445 . . 92.112(11) ?
  Te1 Fe3 Te1 1_445 . 7_446 87.888(11) ?
  Te1 Fe3 Te1 1_445 . 7_546 87.888(11) ?
  Te1 Fe3 Te1 1_445 . 7_556 180.0(5) ?
  Te1 Fe3 Te1 1_455 . . 92.112(11) ?
  Te1 Fe3 Te1 1_455 . 7_446 87.888(11) ?
  Te1 Fe3 Te1 1_455 . 7_546 180.0(5) ?
  Te1 Fe3 Te1 1_455 . 7_556 87.888(11) ?
  Te1 Fe3 Te1 . . 7_446 180.0(5) ?
  Te1 Fe3 Te1 . . 7_546 87.888(11) ?
  Te1 Fe3 Te1 . . 7_556 87.888(11) ?
  Te1 Fe3 Te1 7_446 . 7_546 92.112(11) ?
  Te1 Fe3 Te1 7_446 . 7_556 92.112(11) ?
  Te1 Fe3 Te1 7_546 . 7_556 92.112(11) ?