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

data_5yOhtAoR
_audit_creation_date            2025-02-02
_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 Bi4 S7"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "Chem. Mater."
_citation_journal_volume        36
_citation_page_first            3417
_citation_page_last             3423
_citation_article_id            .
_citation_year                  2024
_citation_DOI                   10.1021/acs.chemmater.4c00249

loop_
_citation_author_name
"Ian Campbell"
"Vasile Ovidiu Garlea"
"Qiang Zhang"
"Yuwaraj Adhikari"
"Peng Xiong"
"Nathan J. Yutronkie"
"Andrei Rogalev"
"Michael Shatruk"

_temperature_position_structure         150
_temperature_atom_positions             .
_temperature_non-magn_atom_positions    .
_temperature_cell_parameters            .

_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature     64
_experiment_temperature     6

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

_exptl_crystal_magnetic_properties_details
;
NPD
Position structure from a determination at 150K
Collinear (MSG protected)
;

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

_parent_space_group.name_H-M_alt  'C 2/m'
_parent_space_group.IT_number                       12
_parent_space_group.transform_Pp_abc  'a,b,c;0,0,0'

loop_
_parent_propagation_vector.id
_parent_propagation_vector.kxkykz
k1 [1 0 1/2]

_parent_space_group.child_transform_Pp_abc  'a,b,2c;0,0,0'
_space_group_magn.transform_BNS_Pp_abc  'a-c,b,c;0,0,1/4'


_space_group_magn.number_BNS  12.63
_space_group_magn.name_BNS  "C_c 2/m"
_space_group_magn.point_group_name  "2/m1'"
_space_group_magn.point_group_number  "5.2.13"
_cell_length_a                 12.7211
_cell_length_b                 3.9504
_cell_length_c                 23.4930
_cell_angle_alpha              90.00
_cell_angle_beta               104.37
_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,-z+1/2,+1 
3 -x,-y,-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 
2 x+1/2,y+1/2,z+1/2,+1 
3 x,y,z+1/2,-1 
4 x+1/2,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 0.00000 0.00000 0.25000 1
Bi1 Bi 0.62067 0.00000 0.46210 1
Bi2 Bi 0.32041 0.00000 0.33110 1
S1 S 0.97067 0.00000 0.345395 1
S2 S 0.25256 0.00000 0.07115 1
S3 S 0.35269 0.00000 0.22608 1
S4 S 0.00000 0.50000 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
Fe1 0.0 4.39 0.0 0,my,0 4.39 ? ?

