#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 09/28/2021 

data_5yOhtAoR
_audit_creation_date            2021-09-28
_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                    "Ba1 Co1 Si1 O4"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "NATURE COMMUNICATIONS"
_citation_journal_volume        12
_citation_page_first            .
_citation_page_last             .
_citation_article_id            5339
_citation_year                  2021
_citation_DOI                   10.1038/s41467-021-25657-6

loop_
_citation_author_name
"L. Ding"
"X. Xu"
"H. O. Jeschke"
"X. Bai"
"E. Feng"
"A. S. Alemayehu"
"J. Kim"
"F.-T. Huang"
"Q. Zhang"
"X. Ding"
"N. Harrison"
"V. Zapf"
"D. Khomskii"
"I. I. Mazin"
"S.-W. Cheong"
"H. Cao"

_temperature_position_structure         10
_temperature_atom_positions             .
_temperature_non-magn_atom_positions    .
_temperature_cell_parameters            .

_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature     3.2
_experiment_temperature     1.8

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mK1 2 1 special primary 6 .
mGM1 1 1 .  secondary  3  yes

_exptl_crystal_magnetic_properties_details
;
NPD
See #0.724 for a different magnetic phase under magnetic field along c.
Position structure from a determination at 10K
Information in the original reference is incomplete. The model here has been constructed with some asumptions inferred from the figures in the paper. Some misinterpretation may have occurred.
Weak FM along c
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry
2-dim (k,-k) irrep along a special direction as primary
A second 1-dim irrep is allowed as secondary, and it is present in the reported spin arrangement.
The proposed spin arrangement implies a very specific combination of the contributions from the primary and secondary irreps.
;

_parent_space_group.name_H-M_alt  'P 6_3'
_parent_space_group.IT_number                       173
_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  173.129
_space_group_magn.name_BNS  "P 6_3"
_space_group_magn.point_group_name  "6"
_space_group_magn.point_group_number  "21.1.76"
_cell_length_a                 15.78310
_cell_length_b                 15.78310
_cell_length_c                 8.64470
_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 x-y,x,z+1/2,+1 
3 -y,x-y,z,+1 
4 -x,-y,z+1/2,+1 
5 -x+y,-x,z,+1 
6 y,-x+y,z+1/2,+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
_atom_site_occupancy
Ba1_1 Ba 0.00000 0.00000 0.25000 1
Ba1_2 Ba 0.33334 0.66667 0.25000 1
Ba1_3 Ba 0.33334 0.66667 0.75000 1
Ba2 Ba 0.66667 0.00000 0.22110 1
Ba3 Ba 0.66667 0.00000 0.72100 1
Co1_1 Co 0.77634 0.22867 0.53000 1
Co1_2 Co 0.10966 0.89533 0.53000 1
Co1_3 Co 0.55700 0.43800 0.03000 1
Si1_1 Si 0.56166 0.11083 0.43100 1
Si1_2 Si 0.89500 0.77750 0.43100 1
Si1_3 Si 0.77166 0.55583 0.93100 1
O1_1 O 0.64741 0.20661 0.52270 1
O1_2 O 0.98073 0.87327 0.52270 1
O1_3 O 0.68593 0.46006 0.02270 1
O2_1 O 0.55296 0.00883 0.49040 1
O2_2 O 0.88630 0.67550 0.49040 1
O2_3 O 0.78036 0.65783 0.99040 1
O3_1 O 0.12524 0.44317 0.44700 1
O3_2 O 0.45856 0.10983 0.44700 1
O3_3 O 0.20810 0.22350 0.94700 1
O4_1 O 0.80516 0.26483 0.75130 1
O4_2 O 0.13850 0.93150 0.75130 1
O4_3 O 0.52816 0.40183 0.25130 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
_atom_site_moment.magnitude
_atom_site_moment.spherical_azimuthal
_atom_site_moment.spherical_polar
Co1_1 1.565 3.13 0.0 mx,my,mz 2.71(5) ? ?
Co1_2 1.565 3.13 0.0 mx,my,mz 2.71(5) ? ?
Co1_3 1.565 3.13 0.0 mx,my,mz 2.71(5) ? ?

