#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 11/30/2017 16:45:57
# Database entry: 1.1.22 Sr3Fe2O7
# Cif-like file for the case 1.1.22


data_5yOhtAoR
_audit_creation_date            2017-11-30
_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                    'Sr3 Fe2 O7'
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .


_citation_journal_abbrev        "PHYSICAL REVIEW LETTERS"
_citation_journal_volume        113
_citation_page_first            ?
_citation_page_last             ?
_citation_article_id            147206
_citation_year                  2014
_citation_DOI                   10.1103/PhysRevLett.113.147206

loop_
_citation_author_name
"J.-H. Kim"
"A. Jain"
"M. Reehuis"
"G. Khaliullin"
"D. Peets"
"C. Ulrich"
"J. Park"
"E. Faulhaber"
"A. Hoser"
"H. Walker"
"D. Adroja"
"A. Walters"
"D. Inosov"
"A. Maljuk"
"B. Keimer"




_atomic_positions_source_database_code_ICSD   74422
_atomic_positions_source_other               .

_transition_temperature     115
_experiment_temperature     2

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mY3 4 1 . primary 1 .
mY2 4 1 . primary 2 .

_exptl_crystal_magnetic_properties_details
;
NPD
atomic positions from icsd 74422 but unit cell parameters from reference
;

_active_magnetic_irreps_details
;
1k magnetic structure
2 active irreps mY2 and mY3
mY3: (1,-1,0) spin component
mY2: (1,1,0) and (0,0,1) components
Combination of the two irreps in quadrature.
On the ab plane the spin direction (-1,1,0) of the model is not forced by symmetry.
Apparently, simpler models with a single irrep (allowing cycloidal spin modulations) were not tried in the refinement, before trying this spiral model.
X centered model. The original propagation vector is of type (a,a,1). Transformed to (a,a,0) through the additional centering
;

_parent_space_group.name_H-M_alt              'I 4/m m m'
_parent_space_group.IT_number             139
_parent_space_group.transform_Pp_abc    'a,b,c;0,0,0'

_cell_modulation_dimension               1

loop_
_cell_wave_vector_seq_id
_cell_wave_vector_x
_cell_wave_vector_y
_cell_wave_vector_z
1 0.141600 0.141600 0.000000


_parent_space_group.child_transform_Pp_abc  'a,b,c;0,0,0'

_space_group.magn_ssg_name  "X2221'(\a,\a,0)s00s"
_space_group.magn_point_group_name  "2221'"
_space_group.magn_point_group_number  "6.2.18"
_cell_length_a                 3.846
_cell_length_b                 3.846
_cell_length_c                 20.234
_cell_angle_alpha              90
_cell_angle_beta               90
_cell_angle_gamma              90

loop_
_space_group_symop_magn_ssg_operation.id
_space_group_symop_magn_ssg_operation.algebraic
1 x1,x2,x3,x4,+1
2 -x1,-x2,x3,-x4,+1
3 x2,x1,-x3,x4+1/2,+1
4 -x2,-x1,-x3,-x4+1/2,+1

loop_
_space_group_symop_magn_ssg_centering.id
_space_group_symop_magn_ssg_centering.algebraic
1 x1,x2,x3,x4,+1
2 x1+1/2,x2+1/2,x3+1/2,x4+1/2,+1
3 x1,x2,x3,x4+1/2,-1
4 x1+1/2,x2+1/2,x3+1/2,x4,-1

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr1 Sr 0 0 0.5 1
Sr2 Sr 0 0 0.31700 1
Fe1 Fe 0 0 0.09720 1
O1_1 O 0 0.5 0.0948 1
O1_2 O 0.5 0 0.0948 1
O2 O 0 0 0.19330 1
O3 O 0 0 0 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
Fe1 0 0 0 0,0,0

loop_
_atom_site_Fourier_wave_vector.seq_id
_atom_site_Fourier_wave_vector.q1_coeff
1 1

loop_
_atom_site_moment_Fourier.atom_site_label
_atom_site_moment_Fourier.axis
_atom_site_moment_Fourier.wave_vector_seq_id
_atom_site_moment_Fourier_param.cos
_atom_site_moment_Fourier_param.sin
_atom_site_moment_Fourier_param.cos_symmform
_atom_site_moment_Fourier_param.sin_symmform
Fe1 x 1 0 2.5 0 mxs1
Fe1 y 1 0 -2.5 0 mys1
Fe1 z 1 3.19 0 mzc1 0


