#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 05/13/2023

data_5yOhtAoR
_audit_creation_date            2023-05-13
_audit_creation_method          "Bilbao Crystallographic Server"

_chemical_name_systematic
;
;
_chemical_name_common                    ?
_chemical_formula_moiety                 ?
_chemical_formula_structural             ?
_chemical_formula_analytical             ?
_chemical_formula_iupac                  ?
_chemical_formula_sum                    "K1 Er1 Se2"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "PHYSICAL REVIEW B"
_citation_journal_volume        107
_citation_page_first            .
_citation_page_last             .
_citation_article_id            L100411
_citation_year                  2023
_citation_DOI                   10.1103/PhysRevB.107.L100411

loop_
_citation_author_name
"G. Ding"
"H. Wo"
"R. L. Luo"
"Y. Gu"
"Y. Gu"
"R. Bewley"
"G. Chen"
"J. Zhao"

_temperature_position_structure         0.045
_temperature_atom_positions             .
_temperature_non-magn_atom_positions    .
_temperature_cell_parameters            .

_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               "Xing et al., PHYSICAL REVIEW B (2021) 103,144413; DOI: 10.1103/PhysRevB.103.144413"

_transition_temperature     0.2
_experiment_temperature     0.020

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mL2- 3 1 . primary 1 .

_exptl_crystal_magnetic_properties_details
;
NSD
Positional structure is not given. Here the one reported at 0.045K by Xing et al. (PHYSICAL REVIEW B (2021) 103,144413) is used
The data is assumed to be for measurements done at 0.020K, which is the lowest temperature mentioned.
See #1.578 for another report of this structure with the same MSG, but with a very different magnitude of the Er moment
; 

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry
1-dim small irrep as primary
The irrep star has 3 k-vectors. Alternative multi-k structures involving more than one k-vector of the star, which possibly could also fit the data were not considered.
;

_parent_space_group.name_H-M_alt  'R -3 m'
_parent_space_group.IT_number                       166
_parent_space_group.transform_Pp_abc  'a,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  '1/3a+1/3b-1/3c,b,2/3a+2/3b+1/3c;0,0,1/4'


_space_group_magn.number_BNS  12.63
_space_group_magn.name_BNS  "C_c 2/m"
_space_group_magn.point_group_name  "2/m1'"
_space_group_magn.point_group_number  "5.2.13"
_cell_length_a                 8.29060
_cell_length_b                 4.14530
_cell_length_c                 45.42000
_cell_angle_alpha              90.00
_cell_angle_beta               90.00
_cell_angle_gamma              120.00

loop_
_space_group_symop_magn_operation.id
_space_group_symop_magn_operation.xyz
1 x,y,z,+1 
2 -x,-2x+y,-z+1/2,+1 
3 -x,-y,-z+1/2,+1 
4 x,2x-y,z,+1 

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

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K1 K 0.00000 0.00000 0.00000 1
Er1 Er 0.00000 0.00000 0.25000 1
Se1 Se 0.00000 0.00000 0.11770 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
_atom_site_moment.spherical_azimuthal
_atom_site_moment.spherical_polar
Er1 0.0 9.58(7) 0.0 0,my,0 9.58(7) ? ?

