#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 01/01/2023

data_5yOhtAoR
_audit_creation_date            2023-01-01
_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 Fe1 Si1 S4"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "Inorganic Chemistry"
_citation_journal_volume        62
_citation_page_first            530
_citation_page_last             542
_citation_article_id            .
_citation_year                  2023
_citation_DOI                   10.1021/acs.inorgchem.2c03754 

loop_
_citation_author_name
"Z. T. Messegee"
"J. S. Cho"
"A. J. Craig"
"V. O. Garlea"
"Y. Xin"
"C.-J. Kang"
"T. E. Proffen"
"H. Bhandari"
"J. C. Kelly"
"N. J. Ghimire"
"J. A. Aitken"
"J. I. Jang"
"X. Tan"

_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     14
_experiment_temperature     2

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mR1 2 2 special primary 3 .

_exptl_crystal_magnetic_properties_details
;
NPD
The spin arrangement described in Table S5 of the supplemental material is inconsistent with the depiction of the structure in Figure 9 of the article. The figure has been assumed correct.
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry
2-dim irrep along a special direction
;

_parent_space_group.name_H-M_alt  'P m n 2_1'
_parent_space_group.IT_number                       31
_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  'c,b,-1/2a+1/2c;1/4,0,1/4'

_space_group_magn.number_BNS  9.41
_space_group_magn.name_BNS  "C_a c"
_space_group_magn.point_group_name  "m1'"
_space_group_magn.point_group_number  "4.2.10"
_cell_length_a                 14.82300
_cell_length_b                 12.79310
_cell_length_c                 12.27020
_cell_angle_alpha              90.00
_cell_angle_beta               90.00
_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+3/4,-y,z+1/4,+1 

loop_
_space_group_symop_magn_centering.id
_space_group_symop_magn_centering.xyz
1 x,y,z,+1 
2 x,y+1/2,z+1/2,+1 
3 x+1/2,y,z+1/2,+1 
4 x+1/2,y+1/2,z,+1 
5 x,y,z+1/2,-1 
6 x,y+1/2,z,-1 
7 x+1/2,y,z,-1 
8 x+1/2,y+1/2,z+1/2,-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_1 Cu 0.12380 0.16285 0.00600 1
Cu1_2 Cu 0.12620 0.83715 0.25600 1
Fe1 Fe 0.00000 0.07740 0.24950 1
Si1 Si 0.00000 0.41500 0.00000 1
S1 S 0.00000 0.40800 0.17450 1
S2 S 0.00000 0.07050 0.44150 1
S3_1 S 0.13255 0.16450 0.19400 1
S3_2 S 0.11745 0.83550 0.44400 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 2.85(3) 0.7(1) 0.5(1) mx,my,mz 2.9(1) ? ?

