#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 10/22/2024 
# From a file submitted by V. Pomjakushin

data_5yOhtAoR
_audit_creation_date            2024-10-22
_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                    "Fe1 V1 Mo1 O7"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "J. Phys. Soc. Jpn."
_citation_journal_volume        88
_citation_page_first            ?
_citation_page_last             ?
_citation_article_id            034711
_citation_year                  2019
_citation_DOI                   10.7566/JPSJ.88.034711

loop_
_citation_author_name
"M. Hase"
"J.R. Hester"
"K.C. Rule"
"V.Yu. Pomjakushin"
"A. Matsuo"
"K. Kindo"

_temperature_position_structure         .
_temperature_atom_positions             15
_temperature_non-magn_atom_positions    .
_temperature_cell_parameters            4

_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature     10.8
_experiment_temperature     4

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mR1+ 1 1 special primary 3 .

_exptl_crystal_magnetic_properties_details
;
The magnetic structure is given in non-standard settings of the magnetic space group (MSG) to better match the figure in the published paper. The basis transformation to the standard setting (1/2,1/2,0), (1/2,0,1/2), (1,0,0); (0,0,0) results in a unit cell that is four times smaller.
;

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

_parent_space_group.name_H-M_alt  'P -1'
_parent_space_group.IT_number          2
_parent_space_group.transform_Pp_abc  'a,b,c;0,0,0'

loop_
_parent_propagation_vector.id
_parent_propagation_vector.kxkykz
k1 [1/2 1/2 1/2]

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


_space_group_magn.number_BNS  2.7
_space_group_magn.name_BNS  "P_S -1"
_space_group_magn.point_group_name  "-1.1'"
_space_group_magn.point_group_number  "2.2.4"
_cell_length_a                 11.12330
_cell_length_b                 13.32940
_cell_length_c                 15.81690
_cell_angle_alpha              96.32200
_cell_angle_beta               90.33300
_cell_angle_gamma              101.27800

loop_
_space_group_symop_magn_operation.id
_space_group_symop_magn_operation.xyz
1 x,y,z,+1 
2 -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,z,-1 
3 x,y+1/2,z+1/2,+1 
4 x+1/2,y+1/2,z+1/2,-1 
5 x+1/2,y,z+1/2,+1 
6 x+1,y,z+1/2,-1 
7 x+1/2,y+1/2,z,+1 
8 x+1,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
Fe1 Fe 0.16393 0.15294 0.20175 1
V1 V 0.09440 0.87865 0.16708 1
Mo1 Mo 0.89795 0.10630 0.05395 1
O1 O 0.14785 0.00455 0.19440 1
O2 O 0.19680 0.81200 0.21335 1
O3 O 0.08300 0.85325 0.05225 1
O4 O 0.04300 0.15715 0.79400 1
O5 O 0.78210 0.15580 0.10860 1
O6 O 0.03450 0.14990 0.11600 1
O7 O 0.13875 0.02690 -0.04690 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
Fe1 3.32(5) -0.21(5) 2.15(6) mx,my,mz 4.00(7) ? ?

