#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 02/13/2023

data_5yOhtAoR
_audit_creation_date            2023-02-13
_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 Ni1 As1 O4"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "PHYSICAL REVIEW RESEARCH"
_citation_journal_volume        5
_citation_page_first            .
_citation_page_last             .
_citation_article_id            013022
_citation_year                  2023
_citation_DOI                   10.1103/PhysRevResearch.5.013022

loop_
_citation_author_name
"K. M. Taddei"
"V. O. Garlea"
"A. M. Samarakoon"
"L. D. Sanjeewa"
"J. Xing"
"T. W. Heitmann"
"C. dela Cruz"
"A. S. Sefat"
"D. Parker"

_temperature_position_structure         .
_temperature_atom_positions             .
_temperature_non-magn_atom_positions    .
_temperature_cell_parameters            .

_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature     19
_experiment_temperature     2

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mF1- 3 1 . primary 3 .

_exptl_crystal_magnetic_properties_details
;
NPD
This structure refined with higher resolution data refutes the one proposed in 1994 (see #1.741), a completely different model, which follows the other alternative possible irrep. The MSG, although of the same type, is a different subgroup of the parent R-31'. 
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry
1-dim small irrep 
The irrep has 3 k-vectors in its star. Possible multi-k structures involving the same irrep were not considered
;

_parent_space_group.name_H-M_alt  'R -3'
_parent_space_group.IT_number                       148
_parent_space_group.transform_Pp_abc  'a,b,c;0,0,0'

loop_
_parent_propagation_vector.id
_parent_propagation_vector.kxkykz
k1 [3/2 0 0]

_parent_space_group.child_transform_Pp_abc  '2a,b,c;0,0,0'
_space_group_magn.transform_BNS_Pp_abc  '1/3a+1/3b+1/3c,b,-1/3a-4/3b+2/3c;1/4,0,0'


_space_group_magn.number_BNS  2.7
_space_group_magn.name_BNS  "P_S -1"
_space_group_magn.point_group_name  "-11'"
_space_group_magn.point_group_number  "2.2.4"
_cell_length_a                 9.97360
_cell_length_b                 4.98680
_cell_length_c                 28.61920
_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+1/2,-y,-z,+1 

loop_
_space_group_symop_magn_centering.id
_space_group_symop_magn_centering.xyz
1 x,y,z,+1 
2 x+1/3,y+1/3,z+1/3,+1 
3 x+2/3,y+2/3,z+2/3,+1 
4 x+5/6,y+1/3,z+1/3,-1 
5 x+1/6,y+2/3,z+2/3,-1 
6 x+1/2,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
Ni1 Ni 0.00000 0.00000 0.16520 1
K1 K 0.00000 0.00000 0.28930 1
As1 As 0.00000 0.00000 0.55990 1
O1_1 O 0.00300 0.34540 0.12490 1
O1_2 O 0.82730 0.66060 0.12490 1
O1_3 O 0.16970 0.99400 0.12490 1
O2 O 0.00000 0.00000 0.61830 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
Ni1 -0.2(1) 1.6(1) 0.7(1) mx,my,mz 1.8(2) ? ?

