#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 02/22/2025

data_5yOhtAoR
_audit_creation_date            2025-02-22
_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                    "Cu3 F1 N1 O10 Pb1 Se2"
_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            024402
_citation_year                  2024
_citation_DOI                   10.1103/PhysRevB.109.024402

loop_
_citation_author_name
"Yimeng Gu"
"Zeyu Kao"
"Yiqing Hao"
"Weiqin Zhu"
"Qiang Zhang"
"Yan Wu"
"Changsong Xu"
"Huibo Cao"
"Jun Zhao"

_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     18.26
_experiment_temperature     5

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mT1 1 1 . primary 1 .
mT2 1 1 . primary 2 .

_exptl_crystal_magnetic_properties_details
;
NPD and NSD
The structures is described in a non-standard setting of the MSG
;

_active_magnetic_irreps_details
;
1k magnetic structure
two primary 1-dim irreps
;

_parent_space_group.name_H-M_alt  'R 3 m'
_parent_space_group.IT_number                       160
_parent_space_group.transform_Pp_abc  'a,b,c;0,0,0'

loop_
_parent_propagation_vector.id
_parent_propagation_vector.kxkykz
k1 [0 0 3/2]

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


_space_group_magn.number_BNS  146.12
_space_group_magn.name_BNS  "R_I 3"
_space_group_magn.point_group_name  "31'"
_space_group_magn.point_group_number  "16.2.61"
_cell_length_a                 6.66500
_cell_length_b                 6.66500
_cell_length_c                 36.89600
_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 -y,x-y,z,+1 
3 -x+y,-x,z,+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+1/3,+1 
3 x+2/3,y+1/3,z+2/3,+1 
4 x,y,z+1/2,-1 
5 x+1/3,y+2/3,z+5/6,-1 
6 x+2/3,y+1/3,z+1/6,-1 

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pb1 Pb 0.00000 0.00000 0.00439 1
Se1 Se 0.00000 0.00000 0.34581 1
Se2 Se 0.00000 0.00000 0.15454 1
Cu1 Cu 0.50760 0.49240 0.25000 1
F1 F 0.00000 0.00000 0.42886 1
O1 O 0.00000 0.00000 0.06949 1
O2 O 0.46470 0.53530 0.19890 1
O3 O 0.53430 0.46570 0.30185 1
O4 O 0.10630 0.89370 0.25235 1
N1 N 0.00000 0.00000 0.25275 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 0.36(3) 0.36(3) 0.826(25) mx,my,mz 0.90(2) ? ?

