#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 28/08/2021 

data_5yOhtAoR
_audit_creation_date            2021-08-28
_audit_creation_method          "Bilbao Crystallographic Server"

_citation_journal_abbrev        "Inorg. Chem."
_citation_journal_volume        55
_citation_page_first            1697
_citation_page_last             1701
_citation_article_id            .
_citation_year                  2016
_citation_DOI                   10.1021/acs.inorgchem.5b02615

loop_
_citation_author_name
"E. J. T. Salter"
"J. N. Blandy"
"S. J. Clarke"

_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature  ?
_experiment_temperature  8

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mH3  4  2  special  primary  4  .
mH1H2 4  2  special  "secondary?" 2 yes
mA2A3 2  2  general  secondary 2 yes
mA5A6 4  4  special  secondary 2 no

_exptl_crystal_magnetic_properties_details
;
NPD
Transition temperature is not given.
The description is done in the standard setting of the assigned MSG, as in the original reference.
Other not specified magnetic orderings are said to fit equally well the data. 
Apparently, the proposed arrangement was not analyzed in terms of irreps. 
The model includes correlations between the moments of all the symmetry independent Co-sites. 
;

_active_magnetic_irreps_details
;
1k magnetic structure
The spin arrangement on the plane ab corresponds to the primary irrep mH3, but along a special direction of higher trigonal symmetry.  
The proposed spin canting along c, apart from a component corresponding to the expected secondary irrep mA2A3 with wave vector (0,0,1/2) (point A), which would keep the trigonal symmetry, it also includes a mode with irrep mH1H2 with the same propagation vector (1/3,1/3,1/2) as the primary irrep mH3. It is this latter, which lowers the symmetry to a monoclinic MSG, and therefore it cannot be explained as a secondary effect.
; 

_parent_space_group.name_H-M_alt  'P 6_3 m c'
_parent_space_group.IT_number                       186
_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 1/2]
k2 [0 0 1/2]

_parent_space_group.child_transform_Pp_abc  '-2a-b,-3b,2c;2/3,1/3,0'
_space_group_magn.transform_BNS_Pp_abc  'a,b,c;0,0,0'

_space_group_magn.number_BNS  9.40
_space_group_magn.name_BNS  "C_c c"
_cell_length_a             6.464(4)
_cell_length_b             11.195(7)
_cell_length_c             22.17(1)
_cell_angle_alpha          90.00
_cell_angle_beta           90.00
_cell_angle_gamma          90.00

loop_
_space_group_symop_magn_operation.id
_space_group_symop_magn_operation.xyz
1 x,y,z,+1 
2 x,-y,z+1/2,+1 

loop_
_space_group_symop_magn_centering.id
_space_group_symop_magn_centering.xyz
1 x,y,z,+1 
2 x+1/2,y+1/2,z,+1 
3 x,y,z+1/2,-1 
4 x+1/2,y+1/2,z+1/2,-1 

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ca1_1 Ca 0.66666 0.00000 0.13340
Ca1_2 Ca 0.50000 0.83334 0.38340
Ca1_3 Ca 0.16667 0.16667 0.13340
Ca1_4 Ca 0.00000 0.00000 0.38340
Co1_1 Co 0.83333 0.16667 0.00000
Co1_2 Co 0.33333 0.00000 0.00000
Co1_3 Co 0.83333 0.16667 0.25000
Co1_4 Co 0.33333 0.00000 0.25000
S1_1 S 0.66666 0.00000 0.28910
S1_2 S 0.50000 0.83334 0.53910
S1_3 S 0.16667 0.16667 0.28910
S1_4 S 0.00000 0.00000 0.53910
O1_1 O 0.33333 0.00000 0.16580
O1_2 O 0.33333 0.00000 0.41580
O1_3 O 0.83333 0.16667 0.16580
O1_4 O 0.83333 0.16667 0.41580

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 1.10(2) -1.90(4) -1.61(6) mx,my,mz  2.72(5)
Co1_2 -2.20(5) 0.0 1.61(6)      mx,0,mz   2.72(5)
Co1_3 1.10(2) 1.90(4) -1.61(6)  mx,my,mz  2.72(5)
Co1_4 -2.20(5) 0.0 1.61(6)      mx,0,mz   2.72(5)

