#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 11/30/2017 16:44:54
# Database entry: 1.1.1 Cs2CuCl4
# Cif-like file for the case 1.1.1


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                    'Cs2 Cu Cl4'
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .


_citation_journal_abbrev        "J. Phys.: Condens. Matter"
_citation_journal_volume        8
_citation_page_first            7473
_citation_page_last             7491
_citation_article_id            .
_citation_year                  1996
_citation_DOI                   10.1088/0953-8984/8/40/012

loop_
_citation_author_name
"R. Coldea"
"D.A. Tennant"
"R.A. Cowley"
"D.F. McMorrow"
"B. Dorner"
"Z. Tylczynski"




_atomic_positions_source_database_code_ICSD   66311
_atomic_positions_source_other               .

_transition_temperature     0.62
_experiment_temperature     0.3

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mDT1 2 1 . primary 3 .

_exptl_crystal_magnetic_properties_details
;
NSD
The component Mycos1 is given here opposite sign to the one in the reference, as  it fits much better intensities listed in the article. This means opposite chirality to the cycloidal chains.
A solution that fits data equally well is obtained by switching Mxsin1 and Mycos1.
;

_active_magnetic_irreps_details
;
1k incommensurate magnetic structure
active small irrep 1-dim: one to one correspondence between superspace group and primary irrep.
;

_parent_space_group.name_H-M_alt              'P n m a'
_parent_space_group.IT_number             62
_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 0.472000 0.000000


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

_space_group.magn_ssg_name  "Pnma1'(0\b0)000s"
_space_group.magn_point_group_name  "mmm1'"
_space_group.magn_point_group_number  "8.2.25"
_cell_length_a                 9.769(3)
_cell_length_b                 7.607(3)
_cell_length_c                 12.381(3)
_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+1/2,-x2,x3+1/2,-x4,+1
3 -x1,x2+1/2,-x3,x4,+1
4 x1+1/2,-x2+1/2,-x3+1/2,-x4,+1
5 -x1,-x2,-x3,-x4,+1
6 x1+1/2,x2,-x3+1/2,x4,+1
7 x1,-x2+1/2,x3,-x4,+1
8 -x1+1/2,x2+1/2,x3+1/2,x4,+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
Cs1 Cs 0.134 0.25 0.1031 1
Cs2 Cs -0.0567 0.75 0.3252 1
Cu1 Cu 0.2302 0.25 0.4182 1
Cl1 Cl 0.3433 0.25 0.5739 1
Cl2 Cl 0.005 0.25 0.382 1
Cl3 Cl 0.2936 -0.0119 0.355 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
Cu1 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
Cu1 x 1 0 -0.24(2) 0 mxs1
Cu1 y 1 -0.78(2) 0 myc1 0
Cu1 z 1 0 0.84(4) 0 mzs1


