#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 01/09/2022

data_5yOhtAoR
_audit_creation_date            2022-01-09
_audit_creation_method          "Bilbao Crystallographic Server"

_chemical_name_systematic
;
;
_chemical_name_common                    ?
_chemical_formula_moiety                 ?
_chemical_formula_structural             ?
_chemical_formula_analytical             ?
_chemical_formula_iupac                  ?
_chemical_formula_sum                    "Tl3 Fe2 S4"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?

_citation_journal_abbrev        "J. Phys. Chem. Solids"
_citation_journal_volume        50
_citation_page_first            297
_citation_page_last             308
_citation_article_id            .
_citation_year                  1989
_citation_DOI                   10.1016/0022-3697(89)90492-7

loop_
_citation_author_name
"D. Welz"
"P. Deppe"
"W. Schaefer"
"H. Sabrowsky"
"M. Rosenberg"

_temperature_position_structure         293
_temperature_atom_positions             .
_temperature_non-magn_atom_positions    .
_temperature_cell_parameters            .

_atomic_positions_source_database_code_ICSD  63380
_atomic_positions_source_other               . 

_transition_temperature     90(5)
_experiment_temperature     16

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mGM2- 1 1 . primary 3 .

_exptl_crystal_magnetic_properties_details
;
NPD
Position structure from a determination at 293K 
Magnetic structure is described using a	parent setting Pnam and an origin shift (1/2,0,0) with respect to the reported Pnma room temperature structure.
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry
1-dim irrep
;

_parent_space_group.name_H-M_alt  'P n m a'
_parent_space_group.IT_number                       62
_parent_space_group.transform_Pp_abc  'a,b,c;0,0,0'

loop_
_parent_propagation_vector.id
_parent_propagation_vector.kxkykz
k1 [0 0 0]

_parent_space_group.child_transform_Pp_abc  'a,-c,b;0,0,1/2'
_space_group_magn.transform_BNS_Pp_abc  'a,c,-b;0,0,0'

_space_group_magn.number_BNS  62.445
_space_group_magn.name_BNS  "P n m a'"
_space_group_magn.point_group_name  "m'mm"
_space_group_magn.point_group_number  "8.3.26"
_cell_length_a                 7.38000
_cell_length_b                 11.14000
_cell_length_c                 10.73000
_cell_angle_alpha              90.00
_cell_angle_beta               90.00
_cell_angle_gamma              90.00

loop_
_space_group_symop_magn_operation.id
_space_group_symop_magn_operation.xyz
1 x,y,z,+1 
2 -x+1/2,y+1/2,-z,+1 
3 -x+1/2,y+1/2,z+1/2,+1 
4 x,y,-z+1/2,+1 
5 x+1/2,-y+1/2,-z+1/2,-1 
6 -x,-y,z+1/2,-1 
7 -x,-y,-z,-1 
8 x+1/2,-y+1/2,z,-1 

loop_
_space_group_symop_magn_centering.id
_space_group_symop_magn_centering.xyz
1 x,y,z,+1 

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tl1 Tl 0.41000 0.22400 0.25000 1
Tl2 Tl 0.45200 0.86500 0.07700 1
Fe1 Fe 0.46100 0.53400 0.12400 1
S1 S 0.11900 0.83200 0.25000   1
S2 S 0.24000 0.47800 0.25000   1
S3 S 0.14300 0.12300 0.05300   1

loop_
_atom_site_moment.label
_atom_site_moment.crystalaxis_x
_atom_site_moment.crystalaxis_y
_atom_site_moment.crystalaxis_z
_atom_site_moment.symmform
_atom_site_moment.magnitude
_atom_site_moment.spherical_azimuthal
_atom_site_moment.spherical_polar
Fe1 1.52(2) 0.0 0.0 mx,my,mz 1.52(2) ? ?

