#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 02/02/2025

data_5yOhtAoR
_audit_creation_date            2025-02-02
_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                    "K2 Co3 Mo3 O14 H2"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "Dalton Trans.
_citation_journal_volume        53
_citation_page_first            6592
_citation_page_last             6600 
_citation_article_id            .
_citation_year                  2024
_citation_DOI                   10.1039/D4DT00203B

loop_
_citation_author_name
"Bhakti K. Patel"
"Feng Ye"
"W. L. N. C. Liyanage"
"C. Charlotte Buchanan"
"Dustin A. Gilbert"
"Joseph W. Kolisa"
"Liurukara D. Sanjeewa"

_temperature_position_structure         295
_temperature_atom_positions             .
_temperature_non-magn_atom_positions    .
_temperature_cell_parameters            .

_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature     7
_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
;
NSD
Positional structure from a determination at room temperature
H positions unspecified
;

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

_parent_space_group.name_H-M_alt  'P n m a'
_parent_space_group.IT_number                       62
_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  62.445
_space_group_magn.name_BNS  "P n m a'"
_space_group_magn.point_group_name  "m'mm"
_space_group_magn.point_group_number  "8.3.26"
_cell_length_a                 17.93940
_cell_length_b                 6.08360
_cell_length_c                 12.39690
_cell_angle_alpha              90.00
_cell_angle_beta               90.00
_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+1/2,-y,z+1/2,+1 
3 -x+1/2,y+1/2,z+1/2,+1 
4 x,-y+1/2,z,+1 
5 x+1/2,-y+1/2,-z+1/2,-1 
6 -x,y+1/2,-z,-1 
7 -x,-y,-z,-1 
8 x+1/2,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
K1 K 0.36091 0.25000 0.96225 1
K2 K 0.25395 0.25000 0.66356 1
Co1 Co 0.40172 0.25000 0.25767 1
Co2 Co 0.55509 0.50205 0.31399 1
Mo1 Mo 0.05974 0.25000 0.61421 1
Mo2 Mo 0.60608 0.25000 0.56580 1
Mo3 Mo 0.20163 0.25000 0.32692 1
O1 O 0.51170 0.25000 0.23014 1
O2 O 0.91110 0.25000 0.90268 1
O3 O 0.97959 0.25000 0.70028 1
O4 O 0.38722 0.51118 0.14286 1
O5 O 0.15512 0.01456 0.27677 1
O6 O 0.56721 0.00932 0.62578 1
O7 O 0.02798 0.25000 0.48213 1
O8 O 0.58443 0.25000 0.42432 1
O9 O 0.29397 0.25000 0.28221 1
O10 O 0.70082 0.25000 0.58552 1
O11 O 0.19817 0.25000 0.46601 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
Co1 0.0 0.81(3) 0.0 0,my,0 0.81(3) ? ?
Co2 -1.362(1) -3.304(2) 1.594(2) mx,my,mz 3.81(2) ? ?

