#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 16/05/2020

data_5yOhtAoR
_audit_creation_date            2020-05-16
_audit_creation_method          "Bilbao Crystallographic Server"

_citation_journal_abbrev        "PHYSICAL REVIEW B"
_citation_journal_volume        100
_citation_page_first            ?
_citation_page_last             ?
_citation_article_id            155129
_citation_year                  2019
_citation_DOI                   10.1103/PhysRevB.100.155129

loop_
_citation_author_name
"Y. Wei"
"Z. Feng"
"C. dela Cruz"
"W. Yi"
"Z.Y. Meng"
"J.-W. Mei"
"Y. Shi"
"S. Li"



_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature  5.4
_experiment_temperature  1.6

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mA3+ 2  2  special  primary  3   .
mA1+ 1  1   .   secondary  1  .

_exptl_crystal_magnetic_properties_details
;
NPD
Position structure from a determination at 10K
;

_active_magnetic_irreps_details
;
1k magnetic structure
2-dim irrep restricted along a special direction as primary
Apparently the refinement has been constrained a priori to a single parameter by testing separately one by one each single spin basis function of the set for each irrep provided by some software. The choice of basis functions has however some degree of mathematical arbitrariness.
The MSG allows a secondary irrep associated with a single spin mode  (mz component of Cu1_1)
;

_parent_space_group.name_H-M_alt  'P -3 m 1'
_parent_space_group.IT_number                       164
_parent_space_group.transform_Pp_abc  'a,b,c;0,0,0'

loop_
_parent_propagation_vector.id
_parent_propagation_vector.kxkykz
k1 [0 0 1/2]

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



_space_group_magn.number_BNS  12.63
_space_group_magn.name_BNS  "C_c 2/m"
_cell_length_a             6.29310
_cell_length_b             6.29310
_cell_length_c             12.21270
_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,-x+y,-z,+1
3 -x,-y,-z,+1
4 x,x-y,z,+1

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

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Mg1 Mg 0.00000 0.00000 0.00000
Cu1_1 Cu 0.50000 0.00000 0.00000
Cu1_2 Cu  0.00000 0.50000 0.00000
Br1 Br 0.33333 0.66667 0.31910
O1_1 O 0.82592 0.17408 0.00000
O1_2 O  0.34816 0.17408 0.00000
D1_1 D 0.19300 0.80700 0.14333
D1_2 D  0.61400 0.80700 0.14333

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_1 0.00000 0.831(18) 0.00000 mx,my,mz
Cu1_2 0.00000 0.831 0.00000 0,my,0

