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


data_5yOhtAoR
_audit_creation_date            2018-10-08
_audit_creation_method          "Bilbao Crystallographic Server"

_citation_journal_abbrev        "PHYSICAL REVIEW LETTERS"
_citation_journal_volume        109
_citation_page_first            ?
_citation_page_last             ?
_citation_article_id            077003
_citation_year                  2012
_citation_DOI                   10.1103/PhysRevLett.109.077003

loop_
_citation_author_name
"A.F. May"
"M.A. McGuire"
"H. Cao"
"I. Sergueev"
"C. Cantoni"
"B.C. Chakoumakos"
"D.S. Parker"
"B.C. Sales"




_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature  100
_experiment_temperature  5

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mGM3-GM4- 2  2  general  primary  6  .

_exptl_crystal_magnetic_properties_details
;
NSD
Sample with fully ordered Fe vacancies.
Phase with a spin reorientation with respect to a magnetic structure with the spins along z, observed above 100K (see #0.209).
A non-collinear model (see #0.207), which maintains the tetragonal symmetry, fits equally well the data, and was considered by the authors more probable.
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry (6 possible)
2-dim physically irreducible irrep active
;

_parent_space_group.name_H-M_alt  'I 4/m'
_parent_space_group.IT_number                       87
_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,b,c;0,0,0'
_space_group_magn.transform_BNS_Pp_abc  'a+b,c,-b;0,0,0'



_space_group_magn.number_BNS  12.60
_space_group_magn.name_BNS  "C 2'/m"
_cell_length_a             8.62700
_cell_length_b             8.62700
_cell_length_c             13.82200
_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,y,-z,+1
3 -x,-y,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+1/2,y+1/2,z+1/2,+1

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Tl1 Tl 0.00000 0.00000 0.00000
Tl2_1 Tl 0.19417 0.39373 0.00000
Tl2_2 Tl  0.60627 0.19417 0.00000
Fe1_1 Fe 0.09250 0.19644 0.24573
Fe1_2 Fe  0.80356 0.09250 0.24573
Se1 Se 0.00000 0.00000 0.36576
Se2_1 Se 0.19826 0.39053 0.35557
Se2_2 Se  0.60947 0.19826 0.35557

loop_
_atom_site_moment.label
_atom_site_moment.crystalaxis_x
_atom_site_moment.crystalaxis_y
_atom_site_moment.crystalaxis_z
_atom_site_moment.symmform
Fe1_1 2.674 -1.337 0.00000 mx,my,mz
Fe1_2 2.674 -1.337 0.00000 mx,my,mz

