#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 05/13/2021

data_5yOhtAoR
_audit_creation_date            2021-05-13
_audit_creation_method          "Bilbao Crystallographic Server"

_citation_journal_abbrev        "PHYSICAL REVIEW B"
_citation_journal_volume        103
_citation_page_first            .
_citation_page_last             .
_citation_article_id            144418
_citation_year                  2021
_citation_DOI                   10.1103/PhysRevB.103.144418

loop_
_citation_author_name
"T. Sau"
"P. Yadav"
"S. Sharma"
"R. Raghunathan"
"P. Manuel"
"V. Petricek"
"U. P. Deshpande"
"N. P. Lalla"

_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature     37
_experiment_temperature     1.5

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mGM2+  1  1  .  primary  4  .

_exptl_crystal_magnetic_properties_details
;
NPD
Other magnetic phase at higher temperatures, between 192K and 37K (see #0.696).
Non-standard parent setting Pbnm
This structure was refined and reported under the MSG P2_1'2_1'2_1 in its standard setting related according to: b,c,a;1/2,0,0, with respect to the Pbnm parent setting. All small parameters with very large errors in a first fit were constrained to zero. 
The structure has in fact a larger symmetry described by the MSG Pn'm'a (Pbn'm' in the parent setting), the same MSG as in the structure reported at 25K (see #0.697). Therefore the claim of a symmetry breaking transition between this temperature and 1.5K is not supported by the structure being reported.
Here we describe the structure under its correct MSG, keeping the parent setting.
FM along a (Pbnm setting)
Contrary to the statement in the paper, this structure is NOT polar 
A second model under the MSG Pn'a2_1' (standard setting: -b,a,c;0,0,0 with respect to the Pbnm seeting) is reported to fit the data nearly equally well. This second model however suffers the same defect: its actual symmetry is given again by the higher MSG Pn'm'a (Pbn'm' in the parent setting), as the only degree of freedom breaking this symmetry is constrained to zero, after showing a negligible value in an unconstrained fit. This assumedly alternative second model is in fact  essentially equivalent to the first one described here, except for the small non-zero my component of the Cr moment, which was constrained to zero in the supposedly alternative model.
See #0.478 for a different structure at 2K, which has been proposed for the same phase. This alternative model has a different MSG not allowing FM.
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry
1-dim irrep as primary
;

_parent_space_group.name_H-M_alt  'P b n m'
_parent_space_group.IT_number                       62
_parent_space_group.transform_Pp_abc  'b,c,a;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  'b,c,a;0,0,0'


_space_group_magn.number_BNS  62.446
_space_group_magn.name_BNS  "P b n' m'"
_space_group_magn.point_group_name  "m'm'm"
_space_group_magn.point_group_number  "8.4.27"
_cell_length_a                 5.3624(1)
_cell_length_b                 5.4907(1)
_cell_length_c                 7.6316(3)
_cell_angle_alpha              90.00000
_cell_angle_beta               90.00000
_cell_angle_gamma              90.00000

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,-z,+1 
4 -x+1/2,y+1/2,z,+1 
5 -x+1/2,y+1/2,-z+1/2,-1 
6 -x,-y,z+1/2,-1 
7 x+1/2,-y+1/2,z+1/2,-1 
8 x,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
_atom_site_occupancy
Cr1 Cr 0.50000 0.00000 0.00000 1
Sm1 Sm 0.01362 0.03649 0.25000 1
O1 O -0.08495 0.47692 0.25000 1
O2 O 0.29733 0.29490 0.04443 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
_atom_site_moment.magnitude
Cr1 0.0 0.2(1) 2.98(3) Mx,My,Mz 3.0(1)
Sm1 0.0 0.53(8) 0.0 Mx,My,0     0.53(8)

