#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 01/27/2022

data_5yOhtAoR
_audit_creation_date            2022-01-27
_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                    "Mo P3 Si O11"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "PHYSICAL REVIEW B"
_citation_journal_volume        104
_citation_page_first            .
_citation_page_last             .
_citation_article_id            094428
_citation_year                  2021
_citation_DOI                   10.1103/PhysRevB.104.094428

loop_
_citation_author_name
"D. I. Badrtdinov"
"L. Ding"
"C. Ritter"
"J. Hembacher"
"N. Ahmed"
"Y. Skourski"
"A. A. Tsirlin"

_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     6.8
_experiment_temperature     1.5

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mGM3- 2 2 special primary 2 .
mGM1- 1 1 .  secondary 1 no

_exptl_crystal_magnetic_properties_details
;
NPD
The paper reports a specific direction for the collinear spin arrangement on the ab plane. If magnetoelastic effects are negligible, however NPD data are usually unsensitive to the moment direction on the basal plane, so probably the moment direction must be considered undetermined. This means that the MSG of the structure is not fully determined and models with MSG C2'/c or P-1', depending on the moment direction, could also fit the data equally well.
;

_active_magnetic_irreps_details
;
1k magnetic structure
2-dim irrep along a special direction. The direction (1,2,0) of the proposed model is not forced by the active irrep, but by assumption of perfect collinarity of the moment arrangement
A secondary irrep is allowed by the MSG. It corresponds to the mz component, which allows some non-collinear canting of the arrangement along z.
;

_parent_space_group.name_H-M_alt  'R -3 c'
_parent_space_group.IT_number                       167
_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  '1/3a+2/3b+2/3c,-a,-1/3a-2/3b+1/3c;0,1/2,0'

_space_group_magn.number_BNS  15.88
_space_group_magn.name_BNS  "C 2/c'"
_space_group_magn.point_group_name  "2/m'"
_space_group_magn.point_group_number  "5.4.15"
_cell_length_a                 8.40150
_cell_length_b                 8.40150
_cell_length_c                 39.84660
_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+1/3,-y+2/3,-z+1/6,+1 
3 -x,-y,-z,-1 
4 -x+y+1/3,y+2/3,z+1/6,-1 

loop_
_space_group_symop_magn_centering.id
_space_group_symop_magn_centering.xyz
1 x,y,z,+1 
2 x+1/3,y+2/3,z+2/3,+1 
3 x+2/3,y+1/3,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
Mo Mo 0.00000 0.00000 0.15931 1
P_1 P 0.37020 0.03230 0.11898 1
P_2 P 0.96770 0.33790 0.11898 1
P_3 P 0.66210 0.62980 0.11898 1
Si Si 0.00000 0.00000 0.46073 1
O1_1 O 0.28790 0.81800 0.11336 1
O1_2 O 0.18200 0.46990 0.11336 1
O1_3 O 0.53010 0.71210 0.11336 1
O2_1 O 0.22370 0.07500 0.12708 1
O2_2 O 0.92500 0.14870 0.12708 1
O2_3 O 0.85130 0.77630 0.12708 1
O3_1 O 0.52820 0.10480 0.14336 1
O3_2 O 0.89520 0.42340 0.14336 1
O3_3 O 0.57660 0.47180 0.14336 1
O4_1 O 0.45240 0.00000 0.25000 1
O4_2 O 0.00000 0.45240 0.25000 1
O5 O 0.00000 0.00000 0.00000 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
Mo 1.52075 3.0415 0.0 mx,my,mz 2.634(8) ? ?

