#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 11/30/2017 16:46:29
# Database entry: 1.1.35 CeRuSn
# Cif-like file for the case 1.1.35


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                    'Ce Ru Sn'
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .


_citation_journal_abbrev        "J. PHYS.: CONDENS. MATTER"
_citation_journal_volume        26
_citation_page_first            ?
_citation_page_last             ?
_citation_article_id            122201
_citation_year                  2014
_citation_DOI                   10.1088/0953-8984/26/12/122201

loop_
_citation_author_name
"K. Prokes"
"V. Petricek"
"E. Ressouche"
"S. Hartwig"
"B. Ouladdiaf"
"J.A. Mydosh"
"R.-D. Hoffmann"
"Y.-K. Huang"
"R. Pottgen"




_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature     2.8
_experiment_temperature     1.6

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

_exptl_crystal_magnetic_properties_details
;
NSD
Displacive modulation above and below Neel temperature
Commensurate AF magnetic structure k=(0,0,1/2) superposed to the displacive modulation below Neel temperature
modulation moment amplitude 0.95(8)
;

_active_magnetic_irreps_details
;
1k incommensurate magnetic structure
k maximal magnetic symmetry
1-dim small irrep: one to one correspondence between MSSG and irrep
;

_parent_space_group.name_H-M_alt              'C 2/m'
_parent_space_group.IT_number             12
_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 0.000000 0.000000 0.175000


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

_space_group.magn_ssg_name  "C2/m1'(\a0\g)0ss"
_space_group.magn_point_group_name  "2/m1'"
_space_group.magn_point_group_number  "5.2.13"
_cell_length_a                 11.5527(10)
_cell_length_b                 4.7493(4)
_cell_length_c                 5.1065(5)
_cell_angle_alpha              90
_cell_angle_beta               102.975(8)
_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+1/2,+1
3 -x1,-x2,-x3,-x4,+1
4 x1,-x2,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,x4,+1
3 x1,x2,x3,x4+1/2,-1
4 x1+1/2,x2+1/2,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
Ce1 Ce 0.3720(10) 0 0.1816(25) 1
Ru1 Ru 0.3108(09) 0 0.6611(16) 1
Sn1 Sn 0.4154(14) 0 0.6936(24) 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
Ce1 0 0 0 0,0,0

loop_
_atom_site_Fourier_wave_vector.seq_id
_atom_site_Fourier_wave_vector.q1_coeff
1 1
2 2

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
Ce1 x 1 0.18 -0.22 mxc1 mxs1
Ce1 y 1 0 0 0 0
Ce1 z 1 -0.19 0.83 mzc1 mzs1
Ce1 x 2 0 0 0 0
Ce1 y 2 0 0 0 0
Ce1 z 2 0 0 0 0


loop_
_atom_site_displace_Fourier_atom_site_label
_atom_site_displace_Fourier_axis
_atom_site_displace_Fourier_wave_vector_seq_id
_atom_site_displace_Fourier_param_cos
_atom_site_displace_Fourier_param_sin
Ce1 x 1 0 0
Ce1 y 1 0 0
Ce1 z 1 0 0
Ru1 x 1 0 0
Ru1 y 1 0 0
Ru1 z 1 0 0
Sn1 x 1 0 0
Sn1 y 1 0 0
Sn1 z 1 0 0
Ce1 x 2 -0.0097 -0.0125
Ce1 y 2 0 0
Ce1 z 2 -0.0032 -0.0128
Ru1 x 2 -0.0011 -0.0114
Ru1 y 2 0 0
Ru1 z 2 0.0109 -0.0666
Sn1 x 2 -0.0008 -0.014
Sn1 y 2 0 0
Sn1 z 2 -0.0056 0.0027

loop_
_atom_site_displace_Fourier_atom_site_sym_constraints_label
_atom_site_displace_Fourier_sym_constraints_axis
_atom_site_displace_Fourier_wave_vector_sym_constraints_seq_id
_atom_site_displace_Fourier_sym_constraints_param_cos
_atom_site_displace_Fourier_sym_constraints_param_sin
Ce1 x 1 0 0
Ce1 y 1 0 0
Ce1 z 1 0 0
Ru1 x 1 0 0
Ru1 y 1 0 0
Ru1 z 1 0 0
Sn1 x 1 0 0
Sn1 y 1 0 0
Sn1 z 1 0 0
Ce1 x 2 Uxcos2 Uxsin2
Ce1 y 2 0 0
Ce1 z 2 Uzcos2 Uzsin2
Ru1 x 2 Uxcos2 Uxsin2
Ru1 y 2 0 0
Ru1 z 2 Uzcos2 Uzsin2
Sn1 x 2 Uxcos2 Uxsin2
Sn1 y 2 0 0
Sn1 z 2 Uzcos2 Uzsin2

