#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 10/18/2023

data_5yOhtAoR
_audit_creation_date            2023-10-18
_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                    "Ni2 Mo3 O8"
_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            033099
_citation_year                  2023
_citation_DOI                   10.1103/PhysRevResearch.5.033099

loop_
_citation_author_name
"P. Yadav"
"S. Lee"
"G. L. Pascut"
"J. Kim"
"M. J. Gutmann"
"X. Xu"
"B. Gao"
"S.-W. Cheong"
"V. Kiryukhin"
"S. Choi"

_temperature_position_structure         5.5
_temperature_atom_positions             .
_temperature_non-magn_atom_positions    .
_temperature_cell_parameters            .

_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature     5
_experiment_temperature     1.5

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mM2 3 1 . primary 4 .

_exptl_crystal_magnetic_properties_details
;
NSD
JANA2006 refinement
Several models, all under the same MSG, are discussed in the article, including some obtained from NPD data. The model here is the so-called model 1 from single-rystal data, which is the one with a better fit, but another model is reported with a similar fit quality.
;

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

_parent_space_group.name_H-M_alt  'P 6_3 m c'
_parent_space_group.IT_number                       186
_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 0]

_parent_space_group.child_transform_Pp_abc  '2a,b,c;0,0,0'
_space_group_magn.transform_BNS_Pp_abc  'a+b,b,c;0,0,0'


_space_group_magn.number_BNS  33.154
_space_group_magn.name_BNS  "P_C n a 2_1"
_space_group_magn.point_group_name  "mm21'"
_space_group_magn.point_group_number  "7.2.21"
_cell_length_a                 11.49760
_cell_length_b                 5.74880
_cell_length_c                 9.85900
_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,-y,z+1/2,+1 
3 -x+1/2,-2x+y,z+1/2,+1 
4 x+1/2,2x-y,z,+1 

loop_
_space_group_symop_magn_centering.id
_space_group_symop_magn_centering.xyz
1 x,y,z,+1 
2 x+1/2,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 0.16667 0.66667 0.97440 1
Ni2 Ni 0.16667 0.66667 0.53620 1
Mo1_1 Mo 0.07340 0.85320 0.27400 1
Mo1_2 Mo 0.85320 0.85320 0.27400 1
O1 O 0.00000 0.00000 0.41640 1
O2 O 0.16667 0.66667 0.17130 1
O3_1 O 0.24275 0.51450 0.39090 1
O3_2 O 0.51450 0.51450 0.39090 1
O4_1 O 0.08390 0.83220 0.65760 1
O4_2 O 0.83220 0.83220 0.65760 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 -2.40(4) -1.20(1) -0.95(4) 2my,my,mz 2.28(6) ? ?
Ni2 1.24(5) 0.62(1) -0.16(4) 2my,my,mz 1.09(6) ? ?

