# Electronic Supplementary Material (ESI) for CrystEngComm
# This journal is © The Royal Society of Chemistry 2013

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#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
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#  fide research purposes only. It may contain copyright material
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data_Structure
#TrackingRef '19417_web_deposit_cif_file_0_YoungSooLim_1365818392.Bi2MnTe4M_R3_m.cif'

_audit_creation_method           'Created with Diamond (www.crystalimpact.com)'
_audit_creation_date             2013-03-21
_audit_update_record             2013-03-21
_chemical_formula_sum            'Mn Bi2 Te4'
_chemical_formula_weight         983.299
_cell_length_a                   4.3337(2)
_cell_length_b                   4.3337(2)
_cell_length_c                   40.9103(19)
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                120.000
_cell_volume                     665.4(1)
_cell_formula_units_Z            3
_symmetry_int_tables_number      166
_symmetry_space_group_name_H-M   'R -3 m'
_symmetry_space_group_name_Hall  -R_3_2"

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -y,x-y,z
3 -x+y,-x,z
4 x-y,-y,-z
5 -x,-x+y,-z
6 y,x,-z
7 -x,-y,-z
8 y,-x+y,-z
9 x-y,x,-z
10 -x+y,y,z
11 x,x-y,z
12 -y,-x,z
13 2/3+x,1/3+y,1/3+z
14 2/3-y,1/3+x-y,1/3+z
15 2/3-x+y,1/3-x,1/3+z
16 2/3+x-y,1/3-y,1/3-z
17 2/3-x,1/3-x+y,1/3-z
18 2/3+y,1/3+x,1/3-z
19 2/3-x,1/3-y,1/3-z
20 2/3+y,1/3-x+y,1/3-z
21 2/3+x-y,1/3+x,1/3-z
22 2/3-x+y,1/3+y,1/3+z
23 2/3+x,1/3+x-y,1/3+z
24 2/3-y,1/3-x,1/3+z
25 1/3+x,2/3+y,2/3+z
26 1/3-y,2/3+x-y,2/3+z
27 1/3-x+y,2/3-x,2/3+z
28 1/3+x-y,2/3-y,2/3-z
29 1/3-x,2/3-x+y,2/3-z
30 1/3+y,2/3+x,2/3-z
31 1/3-x,2/3-y,2/3-z
32 1/3+y,2/3-x+y,2/3-z
33 1/3+x-y,2/3+x,2/3-z
34 1/3-x+y,2/3+y,2/3+z
35 1/3+x,2/3+x-y,2/3+z
36 1/3-y,2/3-x,2/3+z

loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_radius_bond
Mn ? 1.200
Bi ? 1.200
Te ? 1.200


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_attached_hydrogens
_atom_site_calc_flag
_atom_site_thermal_displace_type
_atom_site_u_iso_or_equiv
Mn1 Mn 0.0000 0.0000 0.0000 1.000 3 a ? d ? ?
Bi1 Bi 0.0000 0.0000 0.4249(0) 1.000 6 c ? d ? ?
Te1 Te 0.0000 0.0000 0.1333(1) 1.000 6 c ? d ? ?
Te2 Te 0.0000 0.0000 0.2944(1) 1.000 6 c ? d ? ?



_database_code_depnum_ccdc_archive 'CCDC 933860'