#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 24/04/2021 22:26:25
# icsd_12959_293K.cif

data_5yOhtAoR
_audit_creation_date            2021-04-24
_audit_creation_method          "Bilbao Crystallographic Server"

_citation_journal_abbrev        "Journal of Applied Physics"
_citation_journal_volume        29
_citation_page_first            391
_citation_page_last             392
_citation_article_id            .
_citation_year                  1958
_citation_DOI                   10.1063/1.1723149

loop_
_citation_author_name
"L. M. Corliss"
"N. Elliott"
"J. M. Hastings"

_atomic_positions_source_database_code_ICSD  12959
_atomic_positions_source_other               .

_temperature_position_structure         293
_temperature_atom_positions             .              
_temperature_non-magn_atom_positions    .
_temperature_cell_parameters            .

_transition_temperature  49
_experiment_temperature  ?

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mDT4  6  1  special  primary  3  .
mGM2+GM3+ 2  2 general secondary 2 yes
mGM1+ 1  1  .  secondary  1  yes

_exptl_crystal_magnetic_properties_details
;
NPD
Position structure used here is from another work at 293K.
Transition temperature from Chattopadhyay et al., Solid State Communic. 63, 65 (1987)
Mn magnitude is not reported. Here an arbitrary magnitude is used.
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry
2-dim small extended (k,-k) irrep along  a special direction as primary
Two seconday irreps corresponding to k=0 (third harmonic) are also present in the spin arrangement to produce a square like modulation.
;

_parent_space_group.name_H-M_alt  'P a -3'
_parent_space_group.IT_number                       205
_parent_space_group.transform_Pp_abc  'a,b,c;0,0,0'

loop_
_parent_propagation_vector.id
_parent_propagation_vector.kxkykz
k1 [1/3 0 0]
k2 [0 0 0]

_parent_space_group.child_transform_Pp_abc  '3a,b,c;0,0,0'
_space_group_magn.transform_BNS_Pp_abc  'a,b,c;0,0,0'

_space_group_magn.number_BNS  61.433
_space_group_magn.name_BNS  "P b c a"
_cell_length_a             19.28250
_cell_length_b             6.42750
_cell_length_c             6.42750
_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,y+1/2,-z+1/2,+1 
4 -x+1/2,-y,z+1/2,+1 
5 -x,-y,-z,+1 
6 -x+1/2,y+1/2,z,+1 
7 x,-y+1/2,z+1/2,+1 
8 x+1/2,y,-z+1/2,+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
Mn1_1 Mn 0.00000 0.00000 0.00000
Mn1_2 Mn  0.16667 0.00000 0.50000
Se1_1 Se 0.13119 0.39357 0.39357
Se1_2 Se  0.03547 0.60642 0.89358
Se1_3 Se  0.29786 0.10642 0.60642

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
Mn1_1 1.00000 0.00000 0.00000 mx,my,mz  ?
Mn1_2 1.00000 0.00000 0.00000 mx,my,mz  ?

