#\#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                    "Tl Fe S2"
_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  63381
_atomic_positions_source_other               . 

_transition_temperature     190(10)
_experiment_temperature     16

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mM2- 1 1 . primary 2 .

_exptl_crystal_magnetic_properties_details
;
NPD
Position structure from a determination at 293K 
Magnetic structure is described using a setting I112/m where the propagation vector is (1/2,1/2,0). The corresponding transformation that is indicated in the paper is incorrect.
The direction of the moments on the plane was corrected in a paper, which was published much later (Welz and Nishi, Phys. Rev. 45, 9806 (1992)). Here the direction proposed in the original paper is kept.
;

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

_parent_space_group.name_H-M_alt  'C 2/m'
_parent_space_group.IT_number                       12
_parent_space_group.transform_Pp_abc  'a,b,c;0,0,0'

loop_
_parent_propagation_vector.id
_parent_propagation_vector.kxkykz
k1 [0 1 1/2]

_parent_space_group.child_transform_Pp_abc  '2a+2b,2c,-b;0,0,0'
_space_group_magn.transform_BNS_Pp_abc  '1/2a-1/2b,-c,b;0,1/4,0'

_space_group_magn.number_BNS  12.63
_space_group_magn.name_BNS  "C_c 2/m"
_space_group_magn.point_group_name  "2/m1'"
_space_group_magn.point_group_number  "5.2.13"
_cell_length_a                 13.68180
_cell_length_b                 21.06000
_cell_length_c                 5.32000
_cell_angle_alpha              90.00
_cell_angle_beta               90.00
_cell_angle_gamma              98.48

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

loop_
_space_group_symop_magn_centering.id
_space_group_symop_magn_centering.xyz
1 x,y,z,+1 
2 x+1/4,y+3/4,z+1/2,+1 
3 x+1/2,y+1/2,z,+1 
4 x+3/4,y+1/4,z+1/2,+1 
5 x,y+1/2,z,-1 
6 x+1/4,y+1/4,z+1/2,-1 
7 x+1/2,y,z,-1 
8 x+3/4,y+3/4,z+1/2,-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 0.48300 0.16250 0.00000 1
Fe1 Fe 0.00000 0.00000 0.25400 1
S1 S 0.37050 0.02000 0.00000 1
S2 S 0.29200 0.33800 0.00000 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 -0.78 1.57 0.0 mx,my,0 1.85(6) ? ?

