#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 03/05/2021 

data_5yOhtAoR
_audit_creation_date            2021-05-03
_audit_creation_method          "Bilbao Crystallographic Server"

_citation_journal_abbrev        "phys. stat. sol. (a)"
_citation_journal_volume        40
_citation_page_first            447
_citation_page_last             453
_citation_article_id            .
_citation_year                  1977
_citation_DOI                   10.1002/pssa.2210400210

loop_
_citation_author_name
"A. Kirfel"
"W. Schafer"
"G. Will"
"K. H. J. Buschow"

_atomic_positions_source_database_code_ICSD  167413
_atomic_positions_source_other               .

_temperature_position_structure         293
_temperature_atom_positions             .              
_temperature_non-magn_atom_positions    .
_temperature_cell_parameters            .

_transition_temperature  14
_experiment_temperature  4.2

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mU2+U3+  2  2  general primary  6  .

_exptl_crystal_magnetic_properties_details
;
NPD
beta-polymorph
Position structure determined at room temperature
Non-standard parent setting Pbnm
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry
2-dim physically irreducible irrep along a general direction as primary
;

_parent_space_group.name_H-M_alt  'P b n m'
_parent_space_group.IT_number                       62
_parent_space_group.transform_Pp_abc  'b,c,a;0,0,0'

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

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

_space_group_magn.number_BNS  14.82
_space_group_magn.name_BNS  "P_c 2_1/c"
_cell_length_a             9.59000
_cell_length_b             17.43000
_cell_length_c             6.80400
_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+1/2,-y,z+1/2,+1 
3 -x,-y,-z,+1 
4 x+1/2,y,-z+1/2,+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 
3 x+1/2,y,z,-1 
4 x,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
Fe1_1 Fe 0.00000 0.00000 0.00000
Fe1_2 Fe  0.25000 0.25000 0.00000
S1_1 S 0.49400 0.16800 0.75000
S1_2 S  0.74400 0.08200 0.25000
O1_1 O 0.13600 0.19250 0.75000
O1_2 O  0.38600 0.05750 0.25000
O2_1 O 0.47500 0.07250 0.75000
O2_2 O  0.72500 0.17750 0.25000
O3_1 O 0.15650 0.06300 0.07100
O3_2 O  0.40650 0.18700 0.92900

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
Fe1_1 3.57  4.11 0.00000 mx,my,mz     5.44(27)
Fe1_2 -3.57 -4.11 0.00000 mx,my,mz    5.44(27)

