#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 11/30/2017 16:45:12
# Database entry: 1.1.2 RbFe(MoO4)2
# Cif-like file for the case 1.1.2


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                    'Rb Fe (Mo O4 )2'
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .


_citation_journal_abbrev        "PHYSICAL REVIEW LETTERS"
_citation_journal_volume        98
_citation_page_first            ?
_citation_page_last             ?
_citation_article_id            267205
_citation_year                  2007
_citation_DOI                   10.1103/PhysRevLett.98.267205

loop_
_citation_author_name
"M. Kenzelmann"
"G. Lawes"
"A.B. Harris"
"G. Gasparovic"
"C. Broholm"
"A.P. Ramirez"
"G.A. Jorge"
"M. Jaime"
"S. Park"
"Q. Huang"
"A.Y. Shapiro"
"L.A. Demianets"




_atomic_positions_source_database_code_ICSD   245666
_atomic_positions_source_other               .

_transition_temperature     3.8
_experiment_temperature     2

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mP2mP3 4 2 special primary 1 .

_exptl_crystal_magnetic_properties_details
;
NSD
Polar point group along z
Multiferroic
Circular spiral along z and 120 degrees configuration on the plane xy are forced by the superspace group symmetry.
x and z cosine amplitudes of the moment modulation function are symmetry forced to be -1/(3)^0.5 and -2/(3)^0.5 times the value of the y sine amplitude. In orthogonal coordinates, this reduces to quadrature relation between x and y components.
other reference: J. Phys.: Condens. Matter 23 (2011) 446003
;

_active_magnetic_irreps_details
;
1k incommensurate magnetic structure
There is a higher temperature paramagnetic phase with P-3m symmetry.
The active irrep is a 4-dim physically irreducible one , sum of two complex conjugate irreps.
;

_parent_space_group.name_H-M_alt              'P -3'
_parent_space_group.IT_number             147
_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 0.333333 0.333333 0.458000


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

_space_group.magn_ssg_name  "P31'(1/31/3\g)ts"
_space_group.magn_point_group_name  "31'"
_space_group.magn_point_group_number  "16.2.61"
_cell_length_a                 5.5955(6)
_cell_length_b                 5.5955(6)
_cell_length_c                 7.4377(7)
_cell_angle_alpha              90
_cell_angle_beta               90
_cell_angle_gamma              120

loop_
_space_group_symop_magn_ssg_operation.id
_space_group_symop_magn_ssg_operation.algebraic
1 x1,x2,x3,x4,+1
2 -x2,x1-x2,x3,-x2+x4+1/3,+1
3 -x1+x2,-x1,x3,-x1+x4+2/3,+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
Rb1 Rb 0 0 0.5 1
Fe1 Fe 0 0 0 1
Mo1 Mo 0.333333 0.666667 0.234(3) 1
Mo2 Mo -0.333333 -0.666667 -0.234(3) 1
O1 O 0.333333 0.666667 0.463(6) 1
O2 O -0.333333 -0.666667 -0.463(6) 1
O3 O 0.103(4) -0.218(3) 0.158(4) 1
O4 O -0.103(4) 0.218(3) -0.158(4) 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 -2.25167 3.9(5) -0.57735*mxs1 mxs1
Fe1 y 1 -4.50333 0 -1.15470*mxs1 0
Fe1 z 1 0 0 0 0


