#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 12/29/2024

data_5yOhtAoR
_audit_creation_date            2024-12-29
_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                    "Cu2 Mo1 Se1 O7"
_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            224420
_citation_year                  2024
_citation_DOI                   10.1103/PhysRevB.109.224420

loop_
_citation_author_name
"Pharit Piyawongwatthana"
"Kazuhiro Nawa"
"Stuart Calder"
"Daisuke Okuyama"
"Hung-Cheng Wu"
"Taku J. Sato"

_temperature_position_structure         30
_temperature_atom_positions             .
_temperature_non-magn_atom_positions    .
_temperature_cell_parameters            .

_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature     23.6
_experiment_temperature     4

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mGM2- 1 1 . primary 6 .

_exptl_crystal_magnetic_properties_details
;
NPD
Positional structure from a determination at 30K
Magnetoelectric
The sign of the component mx of Cu1 given in the text of the article is inconsistent with the figure of the structure also shown. The figure has been assumed correct, and the value of mx has been corrected accordingly.
;

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

_parent_space_group.name_H-M_alt  'P 2_1/c'
_parent_space_group.IT_number                       14
_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  14.77
_space_group_magn.name_BNS  "P 2_1'/c"
_space_group_magn.point_group_name  "2'/m"
_space_group_magn.point_group_number  "5.3.14"
_cell_length_a                 8.10400
_cell_length_b                 8.99100
_cell_length_c                 8.38600
_cell_angle_alpha              90.00
_cell_angle_beta               104.74
_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,-y+1/2,z+1/2,+1 
3 -x,y+1/2,-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 

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 0.31690 0.99290 0.38010 1
Cu2 Cu 0.31660 0.99330 0.02764 1
Mo1 Mo 0.12180 0.28640 0.16200 1
Se1 Se 0.32180 0.67290 0.20290 1
O1 O 0.37200 0.85580 0.21200 1
O2 O 0.43500 0.61310 0.38870 1
O3 O 0.43800 0.60870 0.07800 1
O4 O 0.21230 0.10780 0.17500 1
O5 O 0.17300 0.39070 0.00040 1
O6 O 0.00000 0.27100 0.10800 1
O7 O 0.18750 0.39950 0.34100 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 0.44(5) 0.18(7) 0.69(5) mx,my,mz ? ? ?
Cu2 0.06(6) 0.00(8) 0.73(3) mx,my,mz ? ? ?

