#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 15/01/2019

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  68274
_atomic_positions_source_other               .

_transition_temperature  130
_experiment_temperature  2

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mA2+  1  1  .  primary  2  .

_exptl_crystal_magnetic_properties_details
;
NPD
This is one of the two models discussed for this composition. The second one includes a significant magnetic moment on the Ti site (see #1.269).
;

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

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

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

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



_space_group_magn.number_BNS  15.90
_space_group_magn.name_BNS  "C_c 2/c"
_cell_length_a             12.49840
_cell_length_b             3.57310
_cell_length_c             23.86480
_cell_angle_alpha          90.00
_cell_angle_beta           89.58
_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+1/2,+1
3 -x,-y,-z,+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+1/4,y+1/2,z+1/4,+1
3 x+1/2,y,z+1/2,+1
4 x+3/4,y+1/2,z+3/4,+1
5 x,y,z+1/2,-1
6 x+1/4,y+1/2,z+3/4,-1
7 x+1/2,y,z,-1
8 x+3/4,y+1/2,z+1/4,-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 0.882
Ti1 Ti 0.00000 0.00000 0.00000 0.078
Ti2 Ti 0.00765 0.00000 0.12520 0.961
Fe2 Fe 0.00765 0.00000 0.12520 0.039
Se1 Se 0.33425 0.00000 0.18625 1.
Se2 Se 0.16945 0.00000 0.05800 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 3.05(5) mx,0,mz
