#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 02/11/2020

data_5yOhtAoR
_audit_creation_date            2020-11-02
_audit_creation_method          "Bilbao Crystallographic Server"

_citation_journal_abbrev        "Inorg. Chem."
_citation_journal_volume        57
_citation_page_first            14144
_citation_page_last             14151
_citation_article_id            ?
_citation_year                  2018
_citation_DOI                   10.1021/acs.inorgchem.8b01964

loop_
_citation_author_name
"S.J. Ahmed"
"J.E. Greedan"
"C. Boyer"
"M. Niewczas"



_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature  198
_experiment_temperature  100

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mX5+  6  2  special  primary  3  .

_exptl_crystal_magnetic_properties_details
;
NPD
Below 50K another phase of lower symmetry with the Mn moments tilted on the ab plane and with the Mn1_3 moments becoming non-zero along b is proposed.
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry
2-dim small irrep along a special direction as primary
The irrep star has 3 k-vectors. Possible alternative multi-k models, which could possibly equally fit the data are not discussed in the article.
;

_parent_space_group.name_H-M_alt  'F m -3 m'
_parent_space_group.IT_number                       225
_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]

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



_space_group_magn.number_BNS  64.480
_space_group_magn.name_BNS  "C_A m c a"
_cell_length_a             11.1238(3)
_cell_length_b             11.12380
_cell_length_c             11.12380
_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
3 x,-y+1/2,-z+1/2,+1
4 -x,-y+1/2,z+1/2,+1
5 -x,-y,-z,+1
6 x,-y,z,+1
7 -x,y+1/2,z+1/2,+1
8 x,y+1/2,-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+1/2,z+1/2,-1
4 x+1/2,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
Mn1_1 Mn 0.6969(3) 0.00000 0.00000
Mn1_2 Mn  0.00000 0.6969 0.00000
Mn1_3 Mn  0.00000 0.00000 0.69690
Ni1 Ni 0.33322(11) 0.33322 0.33322
Ni2 Ni 0.11780(12) 0.11780 0.11780
Si1 Si 0.00000 0.00000 0.00000
Si2_1 Si 0.00000 0.25000 0.25000
Si2_2 Si  0.25000 0.00000 0.25000
Si2_3 Si  0.25000 0.25000 0.00000

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
Mn1_1 0.00000 -4.45(5) 0.00000 0,my,0  4.45(5)
Mn1_2 0.00000 4.45 0.00000 0,my,0      4.45
Mn1_3 0.00000 0.00000 0.00000 0,my,0   0.0


