#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 19/03/2021 

data_5yOhtAoR
_audit_creation_date            2021-03-19
_audit_creation_method          "Bilbao Crystallographic Server"

_citation_journal_abbrev        "phys. stat. sol. (b)"
_citation_journal_volume        63
_citation_page_first            699
_citation_page_last             707
_citation_article_id            .
_citation_year                  1974
_citation_DOI                   10.1002/pssb.2220630234

loop_
_citation_author_name
"M. Melamud"
"H. Pinto"
"J. Makovsky"
"H. Shared"

_atomic_positions_source_database_code_ICSD  27511
_atomic_positions_source_other  

_temperature_position_structure         293
_temperature_atom_positions             .              
_temperature_non-magn_atom_positions    .             .

_transition_temperature  21.5
_experiment_temperature  4.2

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mK3  2  1  special  primary  1  .
mGM4+ 1  1   .      secondary 1  yes

_exptl_crystal_magnetic_properties_details
;
NPD and NSD
Position structure from another study at 293K 
Moment magnitude is from the NSD. A quite different magnitude of 3.0(3) is reported for the fit of NPD data.
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry
2-dim irrep along a special direction as primary
A k=0 component (third harmonic) according to irrep mGM4+ is allowed by the MSG, and it is present in the model. This secondary contribution is necessary in order to have the same moment magnitude in the two symmetry independent Co sites, as considered in the model.
See #1.0.9 for another similar model of this structure, but with different moment magnitudes of the two independent Co atoms
;

_parent_space_group.name_H-M_alt  'P 6_3/m m c'
_parent_space_group.IT_number                       194
_parent_space_group.transform_Pp_abc  'a,b,c;0,0,0'

loop_
_parent_propagation_vector.id
_parent_propagation_vector.kxkykz
k1 [1/3 1/3 0]
k2 [0 0 0]

_parent_space_group.child_transform_Pp_abc  '-a-2b,2a+b,c;0,0,0'
_space_group_magn.transform_BNS_Pp_abc  'a,b,c;0,0,0'



_space_group_magn.number_BNS  193.259
_space_group_magn.name_BNS  "P 6_3'/m' c m'"
_cell_length_a             12.47410
_cell_length_b             12.47410
_cell_length_c             6.03150
_cell_angle_alpha          90.00
_cell_angle_beta           90.00
_cell_angle_gamma          120.00

loop_
_space_group_symop_magn_operation.id
_space_group_symop_magn_operation.xyz
1 x,y,z,+1 
2 -y,x-y,z,+1 
3 -x+y,-x,z,+1 
4 y,x,-z+1/2,+1 
5 -x,-x+y,-z+1/2,+1 
6 x-y,-y,-z+1/2,+1 
7 -x,-y,-z,+1 
8 y,-x+y,-z,+1 
9 x-y,x,-z,+1 
10 -y,-x,z+1/2,+1 
11 x,x-y,z+1/2,+1 
12 -x+y,y,z+1/2,+1 
13 x-y,x,z+1/2,-1 
14 -x,-y,z+1/2,-1 
15 y,-x+y,z+1/2,-1 
16 -x+y,y,-z,-1 
17 -y,-x,-z,-1 
18 x,x-y,-z,-1 
19 -x+y,-x,-z+1/2,-1 
20 x,y,-z+1/2,-1 
21 -y,x-y,-z+1/2,-1 
22 x-y,-y,z,-1 
23 y,x,z,-1 
24 -x,-x+y,z,-1 

loop_
_space_group_symop_magn_centering.id
_space_group_symop_magn_centering.xyz
1 x,y,z,+1 

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Co1_1 Co 0.00000 0.00000 0.00000
Co1_2 Co 0.33333 0.66667 0.00000
Cs1 Cs 0.66667 0.00000 0.75000
Cl1_1 Cl 0.84550 0.00000 0.25000
Cl1_2 Cl 0.17884 0.66667 0.25000

loop_
_atom_site_moment.label
_atom_site_moment.crystalaxis_x
_atom_site_moment.crystalaxis_y
_atom_site_moment.crystalaxis_z
_atom_site_moment.symmform
_atom_site_moment.magnitude
Co1_1 0.00000 0.00000 2.3(3) 0,0,mz  2.3(3)
Co1_2 0.00000 0.00000 -2.3 0,0,mz    2.3

