#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 09/11/2020

data_5yOhtAoR
_audit_creation_date            2020-11-09
_audit_creation_method          "Bilbao Crystallographic Server"

_citation_journal_abbrev        "Inorg. Chem."
_citation_journal_volume        57
_citation_page_first            10312
_citation_page_last             10322
_citation_article_id            .
_citation_year                  2018
_citation_DOI                   10.1021/acs.inorgchem.8b01542

loop_
_citation_author_name
"S.J. Cassidy"
"F. Orlandi"
"P. Manuel"
"J. Hadermann"
"A. Scrimshire"
"P.A. Bingham"
"S.J. Clarke"



_atomic_positions_source_database_code_ICSD  4828
_atomic_positions_source_other               .

_transition_temperature  92
_experiment_temperature  55

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mU2  2  2  special  primary  4  .

_exptl_crystal_magnetic_properties_details
;
NPD
Between 118K and 92K an incommensurate magnetic phase exists.
Below 51K another commensurate magnetic phase is reported.
;

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

_parent_space_group.name_H-M_alt  'P b a m'
_parent_space_group.IT_number                       55
_parent_space_group.transform_Pp_abc  'a,b,c;0,0,0'

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

_parent_space_group.child_transform_Pp_abc  '2a,b,2c;0,0,1/2'
_space_group_magn.transform_BNS_Pp_abc  'c,a,b;7/8,0,0'



_space_group_magn.number_BNS  36.178
_space_group_magn.name_BNS  "C_a m c 2_1"
_cell_length_a             15.59260
_cell_length_b             10.20080
_cell_length_c             7.97900
_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+1/2,-z,+1
3 x,y,-z,+1
4 -x+3/4,y+1/2,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,z+1/2,+1
3 x,y,z+1/2,-1
4 x+1/2,y,z,-1

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Sr1_1 Sr 0.04445 0.35190 0.75000
Sr1_2 Sr 0.95555 0.64810 0.75000
Fe1 Fe 0.00000 0.00000 0.75000
Fe2_1 Fe 0.12845 0.08930 0.00000
Fe2_2 Fe 0.87155 0.91070 0.00000
Se1_1 Se 0.20000 0.33270 0.00000
Se1_2 Se 0.80000 0.66730 0.00000
O1 O 0.00000 0.50000 0.00000
O2_1 O 0.11390 0.08620 0.75000
O2_2 O 0.88610 0.91380 0.75000

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 0.00000 0.00000 0.00000 mx,my,0  0.0
Fe2_1 0.00000 0.00000 3.01(1) 0,0,mz 3.01(1)
Fe2_2 0.00000 0.00000 3.01 0,0,mz    3.01


