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

data_5yOhtAoR
_audit_creation_date            2019-01-15
_audit_creation_method          "Bilbao Crystallographic Server"

_citation_journal_abbrev        "Rev. Phys. Appl."
_citation_journal_volume        22
_citation_page_first            1131
_citation_page_last             1138
_citation_article_id            ?
_citation_year                  1987
_citation_DOI                   10.1051/rphysap:0198700220100113100

loop_
_citation_author_name
"G. Calvarin"
"J. Gavarri"
"M.A. Buhannic"
"P. Colombet"
"M. Danot"




_atomic_positions_source_database_code_ICSD  68276
_atomic_positions_source_other               .

_transition_temperature  75
_experiment_temperature  2

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mB2  2  1  special  primary  2  .

_exptl_crystal_magnetic_properties_details
;
NPD
This one of the two models discussed for this composition. A second one, with a very small magnetic moment on the Ti site, which in contrast with the analogous model for Fe0.48TiSe2 (see #1.269) drastically lowers the magnetic symmetry and implies the activity of a second irrep, is also reported.
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry (4 possible)
2-dim irrep active along special direction.
The propagation vector in the standard setting (C2/m) of the parent space group is (1/2,0,1/4) (plane B)
;

_parent_space_group.name_H-M_alt  'F 2/m'
_parent_space_group.IT_number                       12
_parent_space_group.transform_Pp_abc  'c,-b,1/2a-1/2c;0,0,0'

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

_parent_space_group.child_transform_Pp_abc  'a,b,2c;0,0,0'
_space_group_magn.transform_BNS_Pp_abc  'a+c,b,c;1/4,0,1/8'



_space_group_magn.number_BNS  15.90
_space_group_magn.name_BNS  "C_c 2/c"
_cell_length_a             12.32290
_cell_length_b             7.13250
_cell_length_c             23.78780
_cell_angle_alpha          90.00
_cell_angle_beta           89.67
_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,-z+3/4,+1
3 -x+1/2,-y,-z+1/4,+1
4 x,-y,z+1/2,+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
3 x,y,z+1/2,-1
4 x+1/2,y+1/2,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
Fe1 Fe 0.00000 0.00000 0.00000 0.912
Ti1 Ti 0.00000 0.00000 0.00000 0.088
Ti2_1 Ti 0.49590 0.00000 0.12520 0.978
Ti2_2 Ti 0.50410 0.00000 0.87480 0.978
Fe2_1 Fe 0.49590 0.00000 0.12520 0.022
Fe2_2 Fe 0.50410 0.00000 0.87480 0.022
Ti3_1 Ti 0.25000 0.25920 0.87500 0.978
Ti3_2 Ti 0.25000 0.75920 0.12500 0.978
Fe3_1 Fe 0.25000 0.25920 0.87500 0.022
Fe3_2 Fe 0.25000 0.75920 0.12500 0.022
Se1_1 Se 0.41560 0.74660 0.18965 1.
Se1_2 Se 0.58440 0.74660 0.81035 1.
Se2_1 Se 0.33200 0.00000 0.31230 1.
Se2_2 Se 0.66800 0.00000 0.68770 1.
Se3_1 Se 0.16490 0.00000 0.19075 1.
Se3_2 Se 0.83510 0.00000 0.80925 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
Fe1 0.00000 0.00000 4.03(9) mx,0,mz
