#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 26/02/2020 

data_5yOhtAoR
_audit_creation_date            2020-02-26
_audit_creation_method          "Bilbao Crystallographic Server"

_citation_journal_abbrev        "Inorg. Chem."
_citation_journal_volume        58
_citation_page_first            5799
_citation_page_last             5806
_citation_article_id            ?
_citation_year                  2019
_citation_DOI                   10.1021/acs.inorgchem.9b00134

loop_
_citation_author_name
"C, Pak"
"V. O, Garlea"
"V. Yannello"
"H. Cao"
"A.F. Bangura"
"M. Shatruk"

_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature  27
_experiment_temperature  1.7

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mY1+  1  1  .  primary?  2  .
mY2+  1  1  .  primary?  4  .
mL1-  2  2  special primary 3 .

_exptl_crystal_magnetic_properties_details
;
NPD and NSD
Positional structure from a measurement at 173K
;

_active_magnetic_irreps_details
;
2k magnetic structure
At least two irreps necessary as primary, one of them is necessarily the 2-dim mL1- along a special direction.
The irrep mL1- is the one active for propagation vector (1/2,1/2,1/2), and it only involves the Mn2 atoms. 
The modulation with wave vector (1,0,0) involves both irreps mY1+ and mY2+, with similar weight, but only one of them is necessary to break the symmetry into the observed MSG of the phase. The presence of one of them, together with the mL1- distortion, makes the other mY irrep symmetry allowed as a secondary distortion.
;

_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 [1/2 1/2 1/2]
k2 [1 0 0]

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



_space_group_magn.number_BNS  2.7
_space_group_magn.name_BNS  "P_S -1"
_cell_length_a             31.71100
_cell_length_b             8.14680
_cell_length_c             12.86540
_cell_angle_alpha          90.00
_cell_angle_beta           90.81
_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 

loop_
_space_group_symop_magn_centering.id
_space_group_symop_magn_centering.xyz
1 x,y,z,+1 
2 x,y+1/2,z+1/2,+1 
3 x+1/2,y,z+1/2,+1 
4 x+1/2,y+1/2,z,+1 
5 x+1/4,y+3/4,z+1/2,-1 
6 x+1/4,y+1/4,z,-1 
7 x+3/4,y+3/4,z,-1 
8 x+3/4,y+1/4,z+1/2,-1 

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Mn1 Mn 0.00000 0.00000 0.00000
Mn2_1 Mn 0.29217 0.00000 0.18960
Mn2_2 Mn  0.70783 0.00000 0.81039
Na1_1 Na 0.39902 0.00000 0.11700
Na1_2 Na  0.60098 0.00000 0.88300
Se1_1 Se 0.25000 0.00000 0.11410
Se1_2 Se  0.75000 0.00000 0.88590
Se2_1 Se 0.08001 0.00000 0.12265
Se2_2 Se  0.91999 0.00000 0.87735


loop_
_atom_site_moment.label
_atom_site_moment.crystalaxis_x
_atom_site_moment.crystalaxis_y
_atom_site_moment.crystalaxis_z
_atom_site_moment.symmform
Mn1 0.3(2) -2.2(2) -3.2(1) mx,my,mz
Mn2_1 0.2 -2.7 -3.1 mx,my,mz
Mn2_2 2.5  1.2 1.7 mx,my,mz

