#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 11/30/2017 16:46:06
# Database entry: 1.1.26 SrFeO3
# Cif-like file for the case 1.1.26


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                    'Sr Fe O3'
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .


_citation_journal_abbrev        "PHYSICAL REVIEW B"
_citation_journal_volume        85
_citation_page_first            ?
_citation_page_last             ?
_citation_article_id            184109
_citation_year                  2012
_citation_DOI                   10.1103/PhysRevB.85.184109

loop_
_citation_author_name
"M. Reehuis"
"C. Ulrich"
"A. Maljuk"
"C. Niedermayer"
"B. Ouladdiaf"
"A. Hoser"
"T. Hofmann"
"B. Keimer"




_atomic_positions_source_database_code_ICSD   92335
_atomic_positions_source_other               .

_transition_temperature     133
_experiment_temperature     2

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
? ? ? ? ? ? ?

_exptl_crystal_magnetic_properties_details
;
NSD
Fe moment modulus: 2.960(12)
;

_active_magnetic_irreps_details
;
MSSG is one of the 6 possible distinct symmetries (epikernels) for the irrep mLD3
;

_parent_space_group.name_H-M_alt              'P m -3m'
_parent_space_group.IT_number             221
_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 0.129 0.129 0.129


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

_space_group.magn_ssg_name  "R321'(00\g)t0s"
_space_group.magn_point_group_name  "321'"
_space_group.magn_point_group_number  "18.2.66"
_cell_length_a                 3.8509
_cell_length_b                 3.8509
_cell_length_c                 3.8509
_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 x3,x1,x2,x4+1/3,+1
3 x2,x3,x1,x4+2/3,+1
4 -x2,-x1,-x3,-x4,+1
5 -x1,-x3,-x2,-x4+2/3,+1
6 -x3,-x2,-x1,-x4+1/3,+1

loop_
_space_group_symop_magn_ssg_centering.id
_space_group_symop_magn_ssg_centering.algebraic
1 x1,x2,x3,x4,+1
2 x1,x2,x3,x4+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
Sr1 Sr 0.5 0.5 0.5 1
Fe1 Fe 0 0 0 1
O1 O 0.5 0 0.5 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 2.09232 1.208 1.73205*mxs1 mxs1
Fe1 y 1 -2.09232 1.208 -1.73205*mxs1 mxs1
Fe1 z 1 0 -2.416 0 -2*mxs1


