#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 09/26/2024 
# From a file submitted by V. Pomjakushin

data_5yOhtAoR
_audit_creation_date            2024-09-26
_audit_creation_method          "Bilbao Crystallographic Server"

_chemical_name_systematic
;
;
_chemical_name_common                    "NaKCu3O(SO4)3"
_chemical_formula_moiety                 ?
_chemical_formula_structural             ?
_chemical_formula_analytical             ?
_chemical_formula_iupac                  ?
_chemical_formula_sum                    "Na1 K1 Cu3 S3 O13"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "PHYSICAL REVIEW B"
_citation_journal_volume        109
_citation_page_first            .
_citation_page_last             .
_citation_article_id            44409
_citation_year                  2024
_citation_DOI                   10.1103/PhysRevB.109.144409

loop_
_citation_author_name
"V. Yu. Pomjakushin"
"A. Podlesnyak"
"A. Furrer"
"E.V. Pomjakushina"

_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     4.7
_experiment_temperature     1.7

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mGM2- 1 1 . primary 9 .

_exptl_crystal_magnetic_properties_details
;
NPD
;

_active_magnetic_irreps_details
;
1k magnetic structure
1-dim irrep
;

_parent_space_group.name_H-M_alt  'C 2/c'
_parent_space_group.IT_number                       15
_parent_space_group.transform_Pp_abc  'a,b,c;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  'a,b,c;0,0,0'


_space_group_magn.number_BNS  15.87
_space_group_magn.name_BNS  "C 2'/c"
_space_group_magn.point_group_name  "2'/m"
_space_group_magn.point_group_number  "5.3.14"
_cell_length_a                 18.473000
_cell_length_b                 9.364400
_cell_length_c                 14.314600
_cell_angle_alpha              90.000000
_cell_angle_beta               113.964200
_cell_angle_gamma              90.000000

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 
3 -x,y,-z+1/2,-1 
4 -x,-y,-z,-1 

loop_
_space_group_symop_magn_centering.id
_space_group_symop_magn_centering.xyz
1 x,y,z,+1 
2 x+1/2,y+1/2,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
Cu1 Cu 0.4827 0.0205 0.343 1
Cu2 Cu 0.4834 0.4724 0.1381 1
Cu3 Cu 0.4166 0.7483 0.2043 1
K1 K 0.3245 0.7595 0.4573 1
Na1 Na 0.1938 0.7399 0.1272 1
O1 O 0.5 0.8907 0.25 1
O2 O 0.4382 0.8272 0.3963 1
O3 O 0.5577 0.6727 0.4592 1
O4 O 0.4546 0.6515 0.5186 1
O5 O 0.5961 0.0596 0.4144 1
O6 O 0.4011 0.436 0.3144 1
O7 O 0.3314 0.6087 0.1864 1
O8 O 0.2718 0.3869 0.1872 1
O9 O 0.5413 0.8558 0.5656 1
O10 O 0.6228 0.0826 0.2608 1
O11 O 0.3807 0.3986 0.1372 1
O12 O 0.5 0.5992 0.25 1
O13 O 0.6698 0.8755 0.3727 1
O14 O 0.7285 0.1005 0.4306 1
S1 S 0.4957 0.7514 0.4873 1
S2 S 0.6567 0.0345 0.3771 1
S3 S 0.3486 0.4431 0.2126 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
Cu1 -0.4(1) -0.03(7) 0.4(1) Mx,My,Mz 0.62(5) 326(10) 93(6)
Cu2 -0.09(9) -0.29(7) 0.46(9) Mx,My,Mz 0.58(8) 350(9) 119(6)
Cu3 -0.1(1) 0.0(2) -0.56(7) Mx,My,Mz 0.53(5) 188(11) 90(30)

