#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 11/10/2024 

data_5yOhtAoR
_audit_creation_date            2024-11-10
_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                    "Fe3 S4"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "JOURNAL OF GEOPHYSICAL RESEARCH"
_citation_journal_volume        114
_citation_page_first            .
_citation_page_last             .
_citation_article_id            B07101
_citation_year                  2009
_citation_DOI                   10.1029/2008JB006260

loop_
_citation_author_name
"L. Chang"
"B. D. Rainford"
"J. Ross Stewart"
"C. Ritter"
"A. P. Roberts"
"Y. Tang"
"Q. Chen"

_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     ?
_experiment_temperature     200

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mGM4+ 3 3 special primary 4 .

_exptl_crystal_magnetic_properties_details
;
NPD
;

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

_parent_space_group.name_H-M_alt  'F d -3 m'
_parent_space_group.IT_number                       227
_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;1/8,1/8,1/8'
_space_group_magn.transform_BNS_Pp_abc  '1/2a-1/2b,1/2a+1/2b,c;1/8,1/8,-1/8'


_space_group_magn.number_BNS  141.557
_space_group_magn.name_BNS  "I 4_1/a m' d'"
_space_group_magn.point_group_name  "4/mm'm'"
_space_group_magn.point_group_number  "15.6.58"
_cell_length_a                 9.8650
_cell_length_b                 9.8650
_cell_length_c                 9.8650
_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 y+1/4,-x+1/4,z+3/4,+1 
3 -y+1/4,x+1/4,z+3/4,+1 
4 -x+1/2,-y+1/2,z,+1 
5 -x+1/4,-y+3/4,-z+1/4,+1 
6 -y,x+1/2,-z+1/2,+1 
7 y,-x+1/2,-z+1/2,+1 
8 x+1/4,y+3/4,-z+1/4,+1 
9 y+3/4,x+1/4,-z+1/4,-1 
10 -y+3/4,-x+1/4,-z+1/4,-1 
11 x+1/2,-y,-z+1/2,-1 
12 -x+1/2,y,-z+1/2,-1 
13 -y+1/2,-x+1/2,z,-1 
14 y,x,z,-1 
15 -x+3/4,y+3/4,z+3/4,-1 
16 x+3/4,-y+3/4,z+3/4,-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 

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 0.00000 1
Fe2 Fe 0.37500 0.37500 0.37500 1
S1 S 0.1302  0.1302  0.1302 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 0.0 3.19(7) 0,0,mz 3.19(7) ? ?
Fe2 0.0 0.0 -3.16(5) mx,mx,mz -3.16(5) ? ?

