# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_MnBi4Te7
_database_code_depnum_ccdc_archive 'CCDC 1891486'
loop_
_audit_author_name
_audit_author_address
'Alexander Zeugner'
;TU Dresden
Germany
;
_audit_update_record             
;
2019-05-24 deposited with the CCDC.	2019-07-18 downloaded from the CCDC.
;

_audit_creation_method           'manual editing of SHELXL-2016/6 cif-file'
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Bi4.17 Mn0.75 Te7'
_chemical_formula_weight         1805.85

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           164
_space_group_name_H-M_alt        'P -3 m 1'
_space_group_name_Hall           '-P 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, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'

_cell_length_a                   4.36150(10)
_cell_length_b                   4.36150(10)
_cell_length_c                   23.7701(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     391.59(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3345
_cell_measurement_theta_min      2.57
_cell_measurement_theta_max      35.98

_exptl_crystal_description       platelet
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    7.565
_exptl_crystal_F_000             721
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.017
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.003
_exptl_absorpt_coefficient_mu    58.311
_shelx_estimated_absorpt_T_min   0.433
_shelx_estimated_absorpt_T_max   0.748
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.2782
_exptl_absorpt_correction_T_max  0.7857
_exptl_absorpt_process_details   
;
absorption correction based on an optimized crystal description:
Determination of symetrically equvivalent reflections and 
absorbtion correction was performed in Jana2006 
(Petricek, V., Dusek, M. & Palatinus L., Czech Republic, 2006).
Crystal description was optimized in X-Shape, Version 2.12.2 
(Stoe & Cie GmbH, Darmstadt 2009).
;
_diffrn_radiation_probe          x-ray
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18094
_diffrn_reflns_av_unetI/netI     0.0293
_diffrn_reflns_av_R_equivalents  0.0623
_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       -43
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_theta_min         1.713
_diffrn_reflns_theta_max         40.092
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             1051
_reflns_number_gt                893
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2 v2014.11 (Bruker, USA, 2014)'
_computing_cell_refinement       'Bruker SAINT V8.34A'
_computing_data_reduction        'Bruker SAINT V8.34A'
_computing_structure_solution    'SHELXT-2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'DIAMOND 3.2k (Brandenburg, Germany, 2014)'
_refine_special_details          
;
 Refined as a 2-component twin. Refinement of mixed occupations was done under 
 the prerequisite of charge neutrality.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     'w=1/[σ²(Fo²)] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1051
_refine_ls_number_parameters     25
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0332
_refine_ls_R_factor_gt           0.0244
_refine_ls_wR_factor_ref         0.0297
_refine_ls_wR_factor_gt          0.0289
_refine_ls_goodness_of_fit_ref   1.186
_refine_ls_restrained_S_all      1.185
_refine_ls_shift/su_max          0.098
_refine_ls_shift/su_mean         0.026

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
Mn Mn 0.000000 0.000000 0.000000 0.0179(3) Uani 0.6617(15) 12 d S T P . .
Bi Bi 0.000000 0.000000 0.000000 0.0179(3) Uani 0.2551(9) 12 d S T P . .
Bi1 Bi 0.333333 0.666667 0.15815(2) 0.01954(9) Uani 0.9552(5) 6 d S T P . .
Mn1 Mn 0.333333 0.666667 0.15815(2) 0.01954(9) Uani 0.0450(6) 6 d S T P . .
Te1 Te 0.666667 0.333333 0.06818(2) 0.01908(16) Uani 1 6 d S T P . .
Te2 Te 0.000000 0.000000 0.22977(3) 0.01766(13) Uani 1 6 d S T P . .
Te3 Te 0.666667 0.333333 0.34156(3) 0.01728(12) Uani 1 6 d S T P . .
Bi2 Bi 0.333333 0.666667 0.41423(2) 0.02033(9) Uani 1 6 d S T P . .
Te4 Te 0.000000 0.000000 0.500000 0.01522(18) Uani 1 12 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
Mn Te1 2.9945(3) . ?
Mn Te1 2.9945(3) 7 ?
Mn Te1 2.9945(3) 7_665 ?
Mn Te1 2.9945(3) 1_445 ?
Mn Te1 2.9946(3) 1_455 ?
Mn Te1 2.9946(3) 7_655 ?
Bi Te1 2.9945(3) . ?
Bi Te1 2.9945(3) 7 ?
Bi Te1 2.9945(3) 7_665 ?
Bi Te1 2.9945(3) 1_445 ?
Bi Te1 2.9946(3) 1_455 ?
Bi Te1 2.9946(3) 7_655 ?
Mn1 Te2 3.0396(5) . ?
Mn1 Te2 3.0396(5) 1_565 ?
Mn1 Te2 3.0396(5) 1_665 ?
Mn1 Te1 3.3037(5) 1_455 ?
Mn1 Te1 3.3037(5) 1_565 ?
Mn1 Te1 3.3038(5) . ?
Te1 Te1 4.1044(9) 7_665 ?
Te1 Te1 4.1044(9) 7_655 ?
Te1 Te1 4.1044(9) 7_765 ?
Te1 Te1 4.36148(10) 1_545 ?
Te2 Te3 3.6608(6) . ?
Te2 Te3 3.6608(6) 1_445 ?
Te2 Te3 3.6609(6) 1_455 ?
Te2 Te2 4.36150(11) 1_445 ?
Te2 Te2 4.36150(11) 1_665 ?
Te2 Te2 4.36150(10) 1_545 ?
Te2 Te2 4.36150(10) 1_565 ?
Te2 Te2 4.36150(10) 1_655 ?
Te3 Bi2 3.0537(5) 1_655 ?
Te3 Bi2 3.0537(5) 1_545 ?
Te3 Bi2 3.0537(5) . ?
Te3 Te3 4.36148(10) 1_545 ?
Te3 Te3 4.36148(11) 1_655 ?
Te3 Te3 4.36150(10) 1_445 ?
Te3 Te3 4.36150(9) 1_665 ?
Te3 Te3 4.36152(10) 1_455 ?
Te3 Te3 4.36152(10) 1_565 ?
Bi2 Te4 3.2400(3) 1_665 ?
Bi2 Te4 3.2400(3) 1_565 ?
Bi2 Te4 3.2400(3) . ?
Te4 Te4 4.36150(11) 1_665 ?
Te4 Te4 4.36150(11) 1_445 ?
Te4 Te4 4.36150(10) 1_545 ?
Te4 Te4 4.36150(10) 1_455 ?
Te4 Te4 4.36150(10) 1_655 ?
Te4 Te4 4.36150(10) 1_565 ?

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
Te1 Mn Te1 180.0 . 7 ?
Te1 Mn Te1 86.521(13) . 7_665 ?
Te1 Mn Te1 93.479(13) 7 7_665 ?
Te1 Mn Te1 93.479(13) . 1_445 ?
Te1 Mn Te1 86.521(13) 7 1_445 ?
Te1 Mn Te1 180.000(19) 7_665 1_445 ?
Te1 Mn Te1 93.479(13) . 1_455 ?
Te1 Mn Te1 86.522(13) 7 1_455 ?
Te1 Mn Te1 86.522(13) 7_665 1_455 ?
Te1 Mn Te1 93.478(13) 1_445 1_455 ?
Te1 Mn Te1 86.521(13) . 7_655 ?
Te1 Mn Te1 93.478(13) 7 7_655 ?
Te1 Mn Te1 93.478(13) 7_665 7_655 ?
Te1 Mn Te1 86.522(13) 1_445 7_655 ?
Te1 Mn Te1 180.000(19) 1_455 7_655 ?
Te1 Bi Te1 180.0 . 7 ?
Te1 Bi Te1 86.521(13) . 7_665 ?
Te1 Bi Te1 93.479(13) 7 7_665 ?
Te1 Bi Te1 93.479(13) . 1_445 ?
Te1 Bi Te1 86.521(13) 7 1_445 ?
Te1 Bi Te1 180.000(19) 7_665 1_445 ?
Te1 Bi Te1 93.479(13) . 1_455 ?
Te1 Bi Te1 86.522(13) 7 1_455 ?
Te1 Bi Te1 86.522(13) 7_665 1_455 ?
Te1 Bi Te1 93.478(13) 1_445 1_455 ?
Te1 Bi Te1 86.521(13) . 7_655 ?
Te1 Bi Te1 93.478(13) 7 7_655 ?
Te1 Bi Te1 93.478(13) 7_665 7_655 ?
Te1 Bi Te1 86.522(13) 1_445 7_655 ?
Te1 Bi Te1 180.000(19) 1_455 7_655 ?
Te2 Mn1 Te2 91.689(18) . 1_565 ?
Te2 Mn1 Te2 91.689(18) . 1_665 ?
Te2 Mn1 Te2 91.688(18) 1_565 1_665 ?
Te2 Mn1 Te1 92.684(10) . 1_455 ?
Te2 Mn1 Te1 92.684(9) 1_565 1_455 ?
Te2 Mn1 Te1 173.721(19) 1_665 1_455 ?
Te2 Mn1 Te1 173.720(19) . 1_565 ?
Te2 Mn1 Te1 92.684(10) 1_565 1_565 ?
Te2 Mn1 Te1 92.685(10) 1_665 1_565 ?
Te1 Mn1 Te1 82.613(14) 1_455 1_565 ?
Te2 Mn1 Te1 92.685(10) . . ?
Te2 Mn1 Te1 173.719(19) 1_565 . ?
Te2 Mn1 Te1 92.686(10) 1_665 . ?
Te1 Mn1 Te1 82.613(14) 1_455 . ?
Te1 Mn1 Te1 82.613(14) 1_565 . ?
Mn Te1 Mn 93.480(13) 1_655 . ?
Mn Te1 Bi 93.480(13) 1_655 . ?
Mn Te1 Bi 0.0 . . ?
Mn Te1 Mn 93.480(13) 1_655 1_665 ?
Mn Te1 Mn 93.480(13) . 1_665 ?
Bi Te1 Mn 93.480(13) . 1_665 ?
Mn Te1 Bi1 91.711(4) 1_655 1_655 ?
Mn Te1 Bi1 172.422(18) . 1_655 ?
Bi Te1 Bi1 172.422(18) . 1_655 ?
Mn Te1 Bi1 91.711(5) 1_665 1_655 ?
Mn Te1 Bi1 91.710(5) 1_655 1_545 ?
Mn Te1 Bi1 91.711(5) . 1_545 ?
Bi Te1 Bi1 91.711(5) . 1_545 ?
Mn Te1 Bi1 172.422(18) 1_665 1_545 ?
Bi1 Te1 Bi1 82.612(14) 1_655 1_545 ?
Mn Te1 Mn1 172.421(18) 1_655 . ?
Mn Te1 Mn1 91.711(4) . . ?
Bi Te1 Mn1 91.711(4) . . ?
Mn Te1 Mn1 91.711(5) 1_665 . ?
Bi1 Te1 Mn1 82.612(14) 1_655 . ?
Bi1 Te1 Mn1 82.612(14) 1_545 . ?
Mn Te1 Te1 95.08(2) 1_655 7_665 ?
Mn Te1 Te1 46.740(7) . 7_665 ?
Bi Te1 Te1 46.740(7) . 7_665 ?
Mn Te1 Te1 46.740(7) 1_665 7_665 ?
Bi1 Te1 Te1 138.160(5) 1_655 7_665 ?
Bi1 Te1 Te1 138.160(5) 1_545 7_665 ?
Mn1 Te1 Te1 92.498(6) . 7_665 ?
Mn Te1 Te1 46.740(7) 1_655 7_655 ?
Mn Te1 Te1 46.740(7) . 7_655 ?
Bi Te1 Te1 46.740(7) . 7_655 ?
Mn Te1 Te1 95.08(2) 1_665 7_655 ?
Bi1 Te1 Te1 138.159(5) 1_655 7_655 ?
Bi1 Te1 Te1 92.497(7) 1_545 7_655 ?
Mn1 Te1 Te1 138.160(5) . 7_655 ?
Te1 Te1 Te1 64.190(16) 7_665 7_655 ?
Mn Te1 Te1 46.740(7) 1_655 7_765 ?
Mn Te1 Te1 95.08(2) . 7_765 ?
Bi Te1 Te1 95.08(2) . 7_765 ?
Mn Te1 Te1 46.740(7) 1_665 7_765 ?
Bi1 Te1 Te1 92.497(7) 1_655 7_765 ?
Bi1 Te1 Te1 138.159(5) 1_545 7_765 ?
Mn1 Te1 Te1 138.160(5) . 7_765 ?
Te1 Te1 Te1 64.190(16) 7_665 7_765 ?
Te1 Te1 Te1 64.190(16) 7_655 7_765 ?
Mn Te1 Te1 43.261(7) 1_655 1_545 ?
Mn Te1 Te1 90.0 . 1_545 ?
Bi Te1 Te1 90.0 . 1_545 ?
Mn Te1 Te1 136.741(7) 1_665 1_545 ?
Bi1 Te1 Te1 90.0 1_655 1_545 ?
Bi1 Te1 Te1 48.693(7) 1_545 1_545 ?
Mn1 Te1 Te1 131.305(7) . 1_545 ?
Te1 Te1 Te1 122.096(8) 7_665 1_545 ?
Te1 Te1 Te1 57.906(8) 7_655 1_545 ?
Te1 Te1 Te1 90.0 7_765 1_545 ?
Bi1 Te2 Mn1 91.690(18) 1_445 . ?
Bi1 Te2 Bi1 91.689(18) 1_445 1_545 ?
Mn1 Te2 Bi1 91.690(18) . 1_545 ?
Bi1 Te2 Te3 167.521(19) 1_445 . ?
Mn1 Te2 Te3 96.985(9) . . ?
Bi1 Te2 Te3 96.985(9) 1_545 . ?
Bi1 Te2 Te3 96.985(9) 1_445 1_445 ?
Mn1 Te2 Te3 167.520(19) . 1_445 ?
Bi1 Te2 Te3 96.985(9) 1_545 1_445 ?
Te3 Te2 Te3 73.124(13) . 1_445 ?
Bi1 Te2 Te3 96.985(9) 1_445 1_455 ?
Mn1 Te2 Te3 96.985(9) . 1_455 ?
Bi1 Te2 Te3 167.521(19) 1_545 1_455 ?
Te3 Te2 Te3 73.125(13) . 1_455 ?
Te3 Te2 Te3 73.124(13) 1_445 1_455 ?
Bi1 Te2 Te2 44.156(9) 1_445 1_445 ?
Mn1 Te2 Te2 135.845(9) . 1_445 ?
Bi1 Te2 Te2 90.0 1_545 1_445 ?
Te3 Te2 Te2 126.562(6) . 1_445 ?
Te3 Te2 Te2 53.437(7) 1_445 1_445 ?
Te3 Te2 Te2 90.0 1_455 1_445 ?
Bi1 Te2 Te2 135.845(9) 1_445 1_665 ?
Mn1 Te2 Te2 44.156(9) . 1_665 ?
Bi1 Te2 Te2 90.0 1_545 1_665 ?
Te3 Te2 Te2 53.437(6) . 1_665 ?
Te3 Te2 Te2 126.562(6) 1_445 1_665 ?
Te3 Te2 Te2 90.0 1_455 1_665 ?
Te2 Te2 Te2 180.0 1_445 1_665 ?
Bi1 Te2 Te2 90.0 1_445 1_545 ?
Mn1 Te2 Te2 135.845(9) . 1_545 ?
Bi1 Te2 Te2 44.156(9) 1_545 1_545 ?
Te3 Te2 Te2 90.0 . 1_545 ?
Te3 Te2 Te2 53.438(7) 1_445 1_545 ?
Te3 Te2 Te2 126.562(7) 1_455 1_545 ?
Te2 Te2 Te2 60.0 1_445 1_545 ?
Te2 Te2 Te2 120.0 1_665 1_545 ?
Bi1 Te2 Te2 90.0 1_445 1_565 ?
Mn1 Te2 Te2 44.156(9) . 1_565 ?
Bi1 Te2 Te2 135.845(9) 1_545 1_565 ?
Te3 Te2 Te2 90.0 . 1_565 ?
Te3 Te2 Te2 126.561(6) 1_445 1_565 ?
Te3 Te2 Te2 53.437(7) 1_455 1_565 ?
Te2 Te2 Te2 120.0 1_445 1_565 ?
Te2 Te2 Te2 60.0 1_665 1_565 ?
Te2 Te2 Te2 180.0 1_545 1_565 ?
Bi1 Te2 Te2 135.845(9) 1_445 1_655 ?
Mn1 Te2 Te2 90.0 . 1_655 ?
Bi1 Te2 Te2 44.156(9) 1_545 1_655 ?
Te3 Te2 Te2 53.437(6) . 1_655 ?
Te3 Te2 Te2 90.0 1_445 1_655 ?
Te3 Te2 Te2 126.562(6) 1_455 1_655 ?
Te2 Te2 Te2 120.0 1_445 1_655 ?
Te2 Te2 Te2 60.0 1_665 1_655 ?
Te2 Te2 Te2 60.0 1_545 1_655 ?
Te2 Te2 Te2 120.0 1_565 1_655 ?
Bi2 Te3 Bi2 91.145(18) 1_655 1_545 ?
Bi2 Te3 Bi2 91.146(18) 1_655 . ?
Bi2 Te3 Bi2 91.146(18) 1_545 . ?
Bi2 Te3 Te2 97.296(9) 1_655 1_655 ?
Bi2 Te3 Te2 97.296(9) 1_545 1_655 ?
Bi2 Te3 Te2 167.911(18) . 1_655 ?
Bi2 Te3 Te2 97.296(9) 1_655 1_665 ?
Bi2 Te3 Te2 167.911(18) 1_545 1_665 ?
Bi2 Te3 Te2 97.296(9) . 1_665 ?
Te2 Te3 Te2 73.125(13) 1_655 1_665 ?
Bi2 Te3 Te2 167.910(18) 1_655 . ?
Bi2 Te3 Te2 97.296(9) 1_545 . ?
Bi2 Te3 Te2 97.296(9) . . ?
Te2 Te3 Te2 73.125(13) 1_655 . ?
Te2 Te3 Te2 73.125(13) 1_665 . ?
Bi2 Te3 Te3 90.0 1_655 1_545 ?
Bi2 Te3 Te3 44.427(9) 1_545 1_545 ?
Bi2 Te3 Te3 135.573(9) . 1_545 ?
Te2 Te3 Te3 53.438(7) 1_655 1_545 ?
Te2 Te3 Te3 126.563(6) 1_665 1_545 ?
Te2 Te3 Te3 90.0 . 1_545 ?
Bi2 Te3 Te3 44.427(9) 1_655 1_655 ?
Bi2 Te3 Te3 90.0 1_545 1_655 ?
Bi2 Te3 Te3 135.572(9) . 1_655 ?
Te2 Te3 Te3 53.438(6) 1_655 1_655 ?
Te2 Te3 Te3 90.0 1_665 1_655 ?
Te2 Te3 Te3 126.562(6) . 1_655 ?
Te3 Te3 Te3 60.0 1_545 1_655 ?
Bi2 Te3 Te3 135.573(9) 1_655 1_445 ?
Bi2 Te3 Te3 44.427(9) 1_545 1_445 ?
Bi2 Te3 Te3 90.0 . 1_445 ?
Te2 Te3 Te3 90.0 1_655 1_445 ?
Te2 Te3 Te3 126.563(7) 1_665 1_445 ?
Te2 Te3 Te3 53.438(6) . 1_445 ?
Te3 Te3 Te3 60.0 1_545 1_445 ?
Te3 Te3 Te3 120.0 1_655 1_445 ?
Bi2 Te3 Te3 44.427(9) 1_655 1_665 ?
Bi2 Te3 Te3 135.573(9) 1_545 1_665 ?
Bi2 Te3 Te3 90.0 . 1_665 ?
Te2 Te3 Te3 90.0 1_655 1_665 ?
Te2 Te3 Te3 53.437(6) 1_665 1_665 ?
Te2 Te3 Te3 126.562(6) . 1_665 ?
Te3 Te3 Te3 120.0 1_545 1_665 ?
Te3 Te3 Te3 60.0 1_655 1_665 ?
Te3 Te3 Te3 180.0 1_445 1_665 ?
Bi2 Te3 Te3 135.573(9) 1_655 1_455 ?
Bi2 Te3 Te3 90.0 1_545 1_455 ?
Bi2 Te3 Te3 44.427(9) . 1_455 ?
Te2 Te3 Te3 126.563(6) 1_655 1_455 ?
Te2 Te3 Te3 90.0 1_665 1_455 ?
Te2 Te3 Te3 53.438(6) . 1_455 ?
Te3 Te3 Te3 120.0 1_545 1_455 ?
Te3 Te3 Te3 180.0 1_655 1_455 ?
Te3 Te3 Te3 60.000(1) 1_445 1_455 ?
Te3 Te3 Te3 120.0 1_665 1_455 ?
Bi2 Te3 Te3 90.0 1_655 1_565 ?
Bi2 Te3 Te3 135.573(9) 1_545 1_565 ?
Bi2 Te3 Te3 44.427(9) . 1_565 ?
Te2 Te3 Te3 126.563(6) 1_655 1_565 ?
Te2 Te3 Te3 53.438(7) 1_665 1_565 ?
Te2 Te3 Te3 90.0 . 1_565 ?
Te3 Te3 Te3 180.0 1_545 1_565 ?
Te3 Te3 Te3 120.0 1_655 1_565 ?
Te3 Te3 Te3 120.0 1_445 1_565 ?
Te3 Te3 Te3 60.000(1) 1_665 1_565 ?
Te3 Te3 Te3 60.0 1_455 1_565 ?
Te3 Bi2 Te3 91.145(18) 1_455 1_565 ?
Te3 Bi2 Te3 91.146(18) 1_455 . ?
Te3 Bi2 Te3 91.146(18) 1_565 . ?
Te3 Bi2 Te4 175.455(18) 1_455 1_665 ?
Te3 Bi2 Te4 92.036(8) 1_565 1_665 ?
Te3 Bi2 Te4 92.036(8) . 1_665 ?
Te3 Bi2 Te4 92.035(8) 1_455 1_565 ?
Te3 Bi2 Te4 92.035(7) 1_565 1_565 ?
Te3 Bi2 Te4 175.455(18) . 1_565 ?
Te4 Bi2 Te4 84.609(10) 1_665 1_565 ?
Te3 Bi2 Te4 92.036(7) 1_455 . ?
Te3 Bi2 Te4 175.455(18) 1_565 . ?
Te3 Bi2 Te4 92.036(8) . . ?
Te4 Bi2 Te4 84.609(10) 1_665 . ?
Te4 Bi2 Te4 84.609(9) 1_565 . ?
Bi2 Te4 Bi2 180.0 7_666 1_445 ?
Bi2 Te4 Bi2 84.609(10) 7_666 7_556 ?
Bi2 Te4 Bi2 95.391(10) 1_445 7_556 ?
Bi2 Te4 Bi2 95.391(10) 7_666 . ?
Bi2 Te4 Bi2 84.609(10) 1_445 . ?
Bi2 Te4 Bi2 180.0 7_556 . ?
Bi2 Te4 Bi2 95.391(10) 7_666 1_545 ?
Bi2 Te4 Bi2 84.609(9) 1_445 1_545 ?
Bi2 Te4 Bi2 95.391(9) 7_556 1_545 ?
Bi2 Te4 Bi2 84.609(10) . 1_545 ?
Bi2 Te4 Bi2 84.609(9) 7_666 7_566 ?
Bi2 Te4 Bi2 95.391(9) 1_445 7_566 ?
Bi2 Te4 Bi2 84.609(9) 7_556 7_566 ?
Bi2 Te4 Bi2 95.391(9) . 7_566 ?
Bi2 Te4 Bi2 180.000(13) 1_545 7_566 ?
Bi2 Te4 Te4 47.695(5) 7_666 1_665 ?
Bi2 Te4 Te4 132.305(5) 1_445 1_665 ?
Bi2 Te4 Te4 132.305(5) 7_556 1_665 ?
Bi2 Te4 Te4 47.695(5) . 1_665 ?
Bi2 Te4 Te4 90.0 1_545 1_665 ?
Bi2 Te4 Te4 90.0 7_566 1_665 ?
Bi2 Te4 Te4 132.305(5) 7_666 1_445 ?
Bi2 Te4 Te4 47.695(5) 1_445 1_445 ?
Bi2 Te4 Te4 47.695(5) 7_556 1_445 ?
Bi2 Te4 Te4 132.305(5) . 1_445 ?
Bi2 Te4 Te4 90.0 1_545 1_445 ?
Bi2 Te4 Te4 90.0 7_566 1_445 ?
Te4 Te4 Te4 180.0 1_665 1_445 ?
Bi2 Te4 Te4 90.0 7_666 1_545 ?
Bi2 Te4 Te4 90.0 1_445 1_545 ?
Bi2 Te4 Te4 47.696(5) 7_556 1_545 ?
Bi2 Te4 Te4 132.305(5) . 1_545 ?
Bi2 Te4 Te4 47.695(5) 1_545 1_545 ?
Bi2 Te4 Te4 132.305(5) 7_566 1_545 ?
Te4 Te4 Te4 120.0 1_665 1_545 ?
Te4 Te4 Te4 60.0 1_445 1_545 ?
Bi2 Te4 Te4 132.304(5) 7_666 1_455 ?
Bi2 Te4 Te4 47.696(5) 1_445 1_455 ?
Bi2 Te4 Te4 90.0 7_556 1_455 ?
Bi2 Te4 Te4 90.0 . 1_455 ?
Bi2 Te4 Te4 132.305(5) 1_545 1_455 ?
Bi2 Te4 Te4 47.695(5) 7_566 1_455 ?
Te4 Te4 Te4 120.0 1_665 1_455 ?
Te4 Te4 Te4 60.0 1_445 1_455 ?
Te4 Te4 Te4 120.0 1_545 1_455 ?
Bi2 Te4 Te4 47.696(5) 7_666 1_655 ?
Bi2 Te4 Te4 132.304(5) 1_445 1_655 ?
Bi2 Te4 Te4 90.0 7_556 1_655 ?
Bi2 Te4 Te4 90.0 . 1_655 ?
Bi2 Te4 Te4 47.695(5) 1_545 1_655 ?
Bi2 Te4 Te4 132.305(5) 7_566 1_655 ?
Te4 Te4 Te4 60.0 1_665 1_655 ?
Te4 Te4 Te4 120.0 1_445 1_655 ?
Te4 Te4 Te4 60.0 1_545 1_655 ?
Te4 Te4 Te4 180.0 1_455 1_655 ?
Bi2 Te4 Te4 90.0 7_666 1_565 ?
Bi2 Te4 Te4 90.0 1_445 1_565 ?
Bi2 Te4 Te4 132.304(5) 7_556 1_565 ?
Bi2 Te4 Te4 47.695(5) . 1_565 ?
Bi2 Te4 Te4 132.305(5) 1_545 1_565 ?
Bi2 Te4 Te4 47.695(5) 7_566 1_565 ?
Te4 Te4 Te4 60.0 1_665 1_565 ?
Te4 Te4 Te4 120.0 1_445 1_565 ?
Te4 Te4 Te4 180.0 1_545 1_565 ?
Te4 Te4 Te4 60.0 1_455 1_565 ?
Te4 Te4 Te4 120.0 1_655 1_565 ?

_refine_diff_density_max         2.536
_refine_diff_density_min         -3.928
_refine_diff_density_rms         0.302

####################################################################### 
# 
# 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_R-3m
_database_code_depnum_ccdc_archive 'CCDC 1891488'
loop_
_audit_author_name
_audit_author_address
'Markus Nentwig'
;University Leipzig
Germany
;
_audit_update_record             
;
2019-01-17 deposited with the CCDC.	2019-07-18 downloaded from the CCDC.
;


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

# CHRYSTAL DATA

# data_R-3m

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        'manganese bismuth telluride'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'Bi6.72 Mn2 Te12, Bi11.83 Mn0.17 Te18'
_chemical_formula_sum            'Bi18.55 Mn2.18 Te30'
_chemical_formula_weight         7824.35

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Mn Mn 0.1060 0.1490 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5140 2.4290 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Bi Bi -0.7320 2.7320 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           166
_space_group_name_H-M_alt        'R -3 m'
_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'
'-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                   4.3698(3)
_cell_length_b                   4.3698(3)
_cell_length_c                   101.829(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     1683.9(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    8485
_cell_measurement_theta_min      1.8310
_cell_measurement_theta_max      13.168

_exptl_crystal_description       'metallic platelet'
_exptl_crystal_colour            grey
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    7.716
_exptl_crystal_F_000             3154
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.01
_exptl_crystal_size_mid          0.005
_exptl_crystal_size_min          0.002
_exptl_absorpt_coefficient_mu    13.449
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.26239
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.30996
_diffrn_radiation_type           synchrotron
_diffrn_source                   ?
_diffrn_measurement_device_type  'Huber goniometer, Frelon detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            4727
_diffrn_reflns_av_unetI/netI     0.0549
_diffrn_reflns_av_R_equivalents  0.0706
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -141
_diffrn_reflns_limit_l_max       141
_diffrn_reflns_theta_min         1.832
_diffrn_reflns_theta_max         12.429
_diffrn_reflns_theta_full        10.718
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.984
_reflns_number_total             723
_reflns_number_gt                690
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0169P)²+4.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0045(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         723
_refine_ls_number_parameters     36
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0312
_refine_ls_R_factor_gt           0.0303
_refine_ls_wR_factor_ref         0.0712
_refine_ls_wR_factor_gt          0.0703
_refine_ls_goodness_of_fit_ref   1.208
_refine_ls_restrained_S_all      1.204
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.0000 0.0000 0.0000 0.0227(5) Uani 0.634(16) 12 d S T P . .
Bi1 Bi 0.0000 0.0000 0.0000 0.0227(5) Uani 0.275(6) 12 d S T P . .
Bi2 Bi 0.0000 0.0000 0.29647(2) 0.02428(16) Uani 0.983(4) 6 d S T P . .
Mn2 Mn 0.0000 0.0000 0.29647(2) 0.02428(16) Uani 0.017(4) 6 d S T P . .
Bi3 Bi 0.0000 0.0000 0.23671(2) 0.02283(19) Uani 0.985(3) 6 d S T P . .
Mn3 Mn 0.0000 0.0000 0.23671(2) 0.02283(19) Uani 0.015(4) 6 d S T P . .
Bi4 Bi 0.0000 0.0000 0.47010(2) 0.02269(19) Uani 0.986(3) 6 d S T P . .
Mn4 Mn 0.0000 0.0000 0.47010(2) 0.02269(19) Uani 0.014(4) 6 d S T P . .
Te1 Te 0.0000 0.0000 0.34922(2) 0.0224(2) Uani 1 6 d S T P . .
Te2 Te 0.0000 0.0000 0.05365(2) 0.0204(2) Uani 1 6 d S T P . .
Te3 Te 0.0000 0.0000 0.41290(2) 0.0196(2) Uani 1 6 d S T P . .
Te4 Te 0.0000 0.0000 0.11658(2) 0.0175(2) Uani 1 6 d S T P . .
Te5 Te 0.0000 0.0000 0.17957(2) 0.0195(2) 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
Mn1 Te1 2.9969(4) 25_445 ?
Mn1 Te1 2.9969(4) 13_554 ?
Mn1 Te1 2.9969(4) 25 ?
Mn1 Te1 2.9969(4) 13_444 ?
Mn1 Te1 2.9969(4) 13_544 ?
Mn1 Te1 2.9969(4) 25_455 ?
Bi2 Te2 3.0473(5) 25_445 ?
Bi2 Te2 3.0473(5) 25 ?
Bi2 Te2 3.0473(5) 25_455 ?
Bi2 Te1 3.3055(6) 31 ?
Bi2 Te1 3.3055(6) 31_445 ?
Bi2 Te1 3.3055(6) 31_545 ?
Bi3 Te3 3.0628(5) 31 ?
Bi3 Te3 3.0628(5) 31_445 ?
Bi3 Te3 3.0628(5) 31_545 ?
Bi3 Te4 3.2395(5) 25_445 ?
Bi3 Te4 3.2395(5) 25 ?
Bi3 Te4 3.2396(5) 25_455 ?
Bi4 Te5 3.0594(5) 31 ?
Bi4 Te5 3.0594(5) 31_445 ?
Bi4 Te5 3.0594(5) 31_545 ?
Bi4 Te4 3.2536(5) 7_445 ?
Bi4 Te4 3.2536(5) 7 ?
Bi4 Te4 3.2536(5) 7_455 ?
Te1 Bi1 2.9969(4) 7_445 ?
Te1 Mn1 2.9969(4) 7_445 ?
Te1 Bi1 2.9969(4) 7 ?
Te1 Mn1 2.9969(4) 7 ?
Te1 Mn1 2.9970(4) 7_455 ?
Te1 Bi1 2.9970(4) 7_455 ?
Te1 Bi2 3.3054(6) 31 ?
Te1 Bi2 3.3054(6) 31_445 ?
Te1 Bi2 3.3055(6) 31_545 ?
Te2 Mn2 3.0472(5) 25_445 ?
Te2 Bi2 3.0472(5) 25_445 ?
Te2 Mn2 3.0472(5) 25 ?
Te2 Bi2 3.0472(5) 25 ?
Te2 Bi2 3.0472(5) 25_455 ?
Te2 Mn2 3.0472(5) 25_455 ?
Te3 Mn3 3.0626(5) 31 ?
Te3 Bi3 3.0626(5) 31 ?
Te3 Bi3 3.0626(5) 31_445 ?
Te3 Mn3 3.0626(5) 31_445 ?
Te3 Bi3 3.0626(5) 31_545 ?
Te3 Mn3 3.0626(5) 31_545 ?
Te4 Mn3 3.2395(5) 25_445 ?
Te4 Bi3 3.2395(5) 25_445 ?
Te4 Mn3 3.2395(5) 25 ?
Te4 Bi3 3.2395(5) 25 ?
Te4 Bi3 3.2395(5) 25_455 ?
Te4 Mn3 3.2395(5) 25_455 ?
Te4 Bi4 3.2535(5) 13_554 ?
Te4 Bi4 3.2535(5) 13_444 ?
Te4 Bi4 3.2536(5) 13_544 ?
Te5 Mn4 3.0597(5) 31 ?
Te5 Bi4 3.0597(5) 31 ?
Te5 Bi4 3.0597(5) 31_445 ?
Te5 Mn4 3.0597(5) 31_445 ?
Te5 Bi4 3.0597(5) 31_545 ?
Te5 Mn4 3.0597(5) 31_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
Te1 Mn1 Te1 180.00(2) 25_445 13_554 ?
Te1 Mn1 Te1 93.615(18) 25_445 25 ?
Te1 Mn1 Te1 86.385(18) 13_554 25 ?
Te1 Mn1 Te1 86.385(18) 25_445 13_444 ?
Te1 Mn1 Te1 93.615(18) 13_554 13_444 ?
Te1 Mn1 Te1 180.00(2) 25 13_444 ?
Te1 Mn1 Te1 86.385(17) 25_445 13_544 ?
Te1 Mn1 Te1 93.615(17) 13_554 13_544 ?
Te1 Mn1 Te1 86.385(17) 25 13_544 ?
Te1 Mn1 Te1 93.615(17) 13_444 13_544 ?
Te1 Mn1 Te1 93.615(17) 25_445 25_455 ?
Te1 Mn1 Te1 86.385(17) 13_554 25_455 ?
Te1 Mn1 Te1 93.615(17) 25 25_455 ?
Te1 Mn1 Te1 86.385(17) 13_444 25_455 ?
Te1 Mn1 Te1 180.00(2) 13_544 25_455 ?
Te2 Bi2 Te2 91.614(19) 25_445 25 ?
Te2 Bi2 Te2 91.614(19) 25_445 25_455 ?
Te2 Bi2 Te2 91.614(19) 25 25_455 ?
Te2 Bi2 Te1 173.87(2) 25_445 31 ?
Te2 Bi2 Te1 92.661(13) 25 31 ?
Te2 Bi2 Te1 92.661(13) 25_455 31 ?
Te2 Bi2 Te1 92.661(13) 25_445 31_445 ?
Te2 Bi2 Te1 173.87(2) 25 31_445 ?
Te2 Bi2 Te1 92.661(13) 25_455 31_445 ?
Te1 Bi2 Te1 82.750(19) 31 31_445 ?
Te2 Bi2 Te1 92.661(13) 25_445 31_545 ?
Te2 Bi2 Te1 92.661(13) 25 31_545 ?
Te2 Bi2 Te1 173.87(2) 25_455 31_545 ?
Te1 Bi2 Te1 82.750(19) 31 31_545 ?
Te1 Bi2 Te1 82.750(19) 31_445 31_545 ?
Te3 Bi3 Te3 91.019(17) 31 31_445 ?
Te3 Bi3 Te3 91.019(17) 31 31_545 ?
Te3 Bi3 Te3 91.019(18) 31_445 31_545 ?
Te3 Bi3 Te4 175.690(17) 31 25_445 ?
Te3 Bi3 Te4 92.001(11) 31_445 25_445 ?
Te3 Bi3 Te4 92.001(11) 31_545 25_445 ?
Te3 Bi3 Te4 92.001(11) 31 25 ?
Te3 Bi3 Te4 175.690(17) 31_445 25 ?
Te3 Bi3 Te4 92.001(11) 31_545 25 ?
Te4 Bi3 Te4 84.822(14) 25_445 25 ?
Te3 Bi3 Te4 92.001(11) 31 25_455 ?
Te3 Bi3 Te4 92.001(11) 31_445 25_455 ?
Te3 Bi3 Te4 175.690(17) 31_545 25_455 ?
Te4 Bi3 Te4 84.822(15) 25_445 25_455 ?
Te4 Bi3 Te4 84.822(14) 25 25_455 ?
Te5 Bi4 Te5 91.148(19) 31 31_445 ?
Te5 Bi4 Te5 91.148(19) 31 31_545 ?
Te5 Bi4 Te5 91.148(19) 31_445 31_545 ?
Te5 Bi4 Te4 175.292(19) 31 7_445 ?
Te5 Bi4 Te4 92.147(11) 31_445 7_445 ?
Te5 Bi4 Te4 92.147(11) 31_545 7_445 ?
Te5 Bi4 Te4 92.147(11) 31 7 ?
Te5 Bi4 Te4 175.292(19) 31_445 7 ?
Te5 Bi4 Te4 92.147(11) 31_545 7 ?
Te4 Bi4 Te4 84.372(15) 7_445 7 ?
Te5 Bi4 Te4 92.147(11) 31 7_455 ?
Te5 Bi4 Te4 92.147(11) 31_445 7_455 ?
Te5 Bi4 Te4 175.292(19) 31_545 7_455 ?
Te4 Bi4 Te4 84.372(15) 7_445 7_455 ?
Te4 Bi4 Te4 84.372(15) 7 7_455 ?
Bi1 Te1 Mn1 0.0 7_445 7_445 ?
Bi1 Te1 Bi1 93.613(17) 7_445 7 ?
Mn1 Te1 Bi1 93.613(17) 7_445 7 ?
Bi1 Te1 Mn1 93.6 7_445 7 ?
Mn1 Te1 Mn1 93.613(17) 7_445 7 ?
Bi1 Te1 Mn1 0.0 7 7 ?
Bi1 Te1 Mn1 93.6 7_445 7_455 ?
Mn1 Te1 Mn1 93.613(17) 7_445 7_455 ?
Bi1 Te1 Mn1 93.6 7 7_455 ?
Mn1 Te1 Mn1 93.613(17) 7 7_455 ?
Bi1 Te1 Bi1 93.613(17) 7_445 7_455 ?
Mn1 Te1 Bi1 93.613(17) 7_445 7_455 ?
Bi1 Te1 Bi1 93.613(17) 7 7_455 ?
Mn1 Te1 Bi1 93.613(17) 7 7_455 ?
Mn1 Te1 Bi1 0.0 7_455 7_455 ?
Bi1 Te1 Bi2 172.42(2) 7_445 31 ?
Mn1 Te1 Bi2 172.42(2) 7_445 31 ?
Bi1 Te1 Bi2 91.573(6) 7 31 ?
Mn1 Te1 Bi2 91.573(6) 7 31 ?
Mn1 Te1 Bi2 91.574(6) 7_455 31 ?
Bi1 Te1 Bi2 91.574(6) 7_455 31 ?
Bi1 Te1 Bi2 91.573(6) 7_445 31_445 ?
Mn1 Te1 Bi2 91.573(6) 7_445 31_445 ?
Bi1 Te1 Bi2 172.42(2) 7 31_445 ?
Mn1 Te1 Bi2 172.42(2) 7 31_445 ?
Mn1 Te1 Bi2 91.574(6) 7_455 31_445 ?
Bi1 Te1 Bi2 91.574(6) 7_455 31_445 ?
Bi2 Te1 Bi2 82.753(19) 31 31_445 ?
Bi1 Te1 Bi2 91.574(6) 7_445 31_545 ?
Mn1 Te1 Bi2 91.574(6) 7_445 31_545 ?
Bi1 Te1 Bi2 91.574(6) 7 31_545 ?
Mn1 Te1 Bi2 91.574(6) 7 31_545 ?
Mn1 Te1 Bi2 172.42(2) 7_455 31_545 ?
Bi1 Te1 Bi2 172.42(2) 7_455 31_545 ?
Bi2 Te1 Bi2 82.753(19) 31 31_545 ?
Bi2 Te1 Bi2 82.753(19) 31_445 31_545 ?
Mn2 Te2 Bi2 0.0 25_445 25_445 ?
Mn2 Te2 Mn2 91.620(19) 25_445 25 ?
Bi2 Te2 Mn2 91.620(19) 25_445 25 ?
Mn2 Te2 Bi2 91.6 25_445 25 ?
Bi2 Te2 Bi2 91.620(19) 25_445 25 ?
Mn2 Te2 Bi2 0.0 25 25 ?
Mn2 Te2 Bi2 91.6 25_445 25_455 ?
Bi2 Te2 Bi2 91.619(19) 25_445 25_455 ?
Mn2 Te2 Bi2 91.6 25 25_455 ?
Bi2 Te2 Bi2 91.619(19) 25 25_455 ?
Mn2 Te2 Mn2 91.619(19) 25_445 25_455 ?
Bi2 Te2 Mn2 91.619(19) 25_445 25_455 ?
Mn2 Te2 Mn2 91.619(19) 25 25_455 ?
Bi2 Te2 Mn2 91.619(19) 25 25_455 ?
Bi2 Te2 Mn2 0.000(15) 25_455 25_455 ?
Mn3 Te3 Bi3 0.0 31 31 ?
Mn3 Te3 Bi3 91.0 31 31_445 ?
Bi3 Te3 Bi3 91.027(17) 31 31_445 ?
Mn3 Te3 Mn3 91.027(17) 31 31_445 ?
Bi3 Te3 Mn3 91.027(17) 31 31_445 ?
Bi3 Te3 Mn3 0.000(15) 31_445 31_445 ?
Mn3 Te3 Bi3 91.0 31 31_545 ?
Bi3 Te3 Bi3 91.027(17) 31 31_545 ?
Bi3 Te3 Bi3 91.027(17) 31_445 31_545 ?
Mn3 Te3 Bi3 91.0 31_445 31_545 ?
Mn3 Te3 Mn3 91.027(17) 31 31_545 ?
Bi3 Te3 Mn3 91.027(17) 31 31_545 ?
Bi3 Te3 Mn3 91.027(17) 31_445 31_545 ?
Mn3 Te3 Mn3 91.027(17) 31_445 31_545 ?
Bi3 Te3 Mn3 0.000(15) 31_545 31_545 ?
Mn3 Te4 Bi3 0.0 25_445 25_445 ?
Mn3 Te4 Mn3 84.825(14) 25_445 25 ?
Bi3 Te4 Mn3 84.825(14) 25_445 25 ?
Mn3 Te4 Bi3 84.8 25_445 25 ?
Bi3 Te4 Bi3 84.825(14) 25_445 25 ?
Mn3 Te4 Bi3 0.0 25 25 ?
Mn3 Te4 Bi3 84.8 25_445 25_455 ?
Bi3 Te4 Bi3 84.825(14) 25_445 25_455 ?
Mn3 Te4 Bi3 84.8 25 25_455 ?
Bi3 Te4 Bi3 84.825(14) 25 25_455 ?
Mn3 Te4 Mn3 84.825(14) 25_445 25_455 ?
Bi3 Te4 Mn3 84.825(14) 25_445 25_455 ?
Mn3 Te4 Mn3 84.825(14) 25 25_455 ?
Bi3 Te4 Mn3 84.825(14) 25 25_455 ?
Bi3 Te4 Mn3 0.000(14) 25_455 25_455 ?
Mn3 Te4 Bi4 179.693(16) 25_445 13_554 ?
Bi3 Te4 Bi4 179.693(16) 25_445 13_554 ?
Mn3 Te4 Bi4 95.401(9) 25 13_554 ?
Bi3 Te4 Bi4 95.401(9) 25 13_554 ?
Bi3 Te4 Bi4 95.401(9) 25_455 13_554 ?
Mn3 Te4 Bi4 95.401(9) 25_455 13_554 ?
Mn3 Te4 Bi4 95.401(9) 25_445 13_444 ?
Bi3 Te4 Bi4 95.401(9) 25_445 13_444 ?
Mn3 Te4 Bi4 179.693(16) 25 13_444 ?
Bi3 Te4 Bi4 179.693(16) 25 13_444 ?
Bi3 Te4 Bi4 95.401(9) 25_455 13_444 ?
Mn3 Te4 Bi4 95.401(9) 25_455 13_444 ?
Bi4 Te4 Bi4 84.373(15) 13_554 13_444 ?
Mn3 Te4 Bi4 95.401(9) 25_445 13_544 ?
Bi3 Te4 Bi4 95.401(9) 25_445 13_544 ?
Mn3 Te4 Bi4 95.401(9) 25 13_544 ?
Bi3 Te4 Bi4 95.401(9) 25 13_544 ?
Bi3 Te4 Bi4 179.693(16) 25_455 13_544 ?
Mn3 Te4 Bi4 179.693(16) 25_455 13_544 ?
Bi4 Te4 Bi4 84.373(15) 13_554 13_544 ?
Bi4 Te4 Bi4 84.373(15) 13_444 13_544 ?
Mn4 Te5 Bi4 0.0 31 31 ?
Mn4 Te5 Bi4 91.1 31 31_445 ?
Bi4 Te5 Bi4 91.139(19) 31 31_445 ?
Mn4 Te5 Mn4 91.139(19) 31 31_445 ?
Bi4 Te5 Mn4 91.139(19) 31 31_445 ?
Bi4 Te5 Mn4 0.000(14) 31_445 31_445 ?
Mn4 Te5 Bi4 91.1 31 31_545 ?
Bi4 Te5 Bi4 91.138(19) 31 31_545 ?
Bi4 Te5 Bi4 91.138(19) 31_445 31_545 ?
Mn4 Te5 Bi4 91.1 31_445 31_545 ?
Mn4 Te5 Mn4 91.138(19) 31 31_545 ?
Bi4 Te5 Mn4 91.138(19) 31 31_545 ?
Bi4 Te5 Mn4 91.138(19) 31_445 31_545 ?
Mn4 Te5 Mn4 91.138(19) 31_445 31_545 ?
Bi4 Te5 Mn4 0.000(14) 31_545 31_545 ?

_refine_diff_density_max         2.102
_refine_diff_density_min         -3.185
_refine_diff_density_rms         0.657

