#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 10/22/2022

data_5yOhtAoR
_audit_creation_date            2022-10-22
_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                    "Mn3 Ni2 Si1"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "Journal of Magnetism and Magnetic Materials"
_citation_journal_volume        89
_citation_page_first            26
_citation_page_last             28
_citation_article_id            .
_citation_year                  1990
_citation_DOI                   10.1016/0304-8853(90)90701-Q

loop_
_citation_author_name
"M. Kolenda"
"A. Szytula"
"J. Leciejewicz"
"A. Pawlukojc
"H. Ptasiewicz-Bak"


_temperature_position_structure         300
_temperature_atom_positions             ?
_temperature_non-magn_atom_positions    ?
_temperature_cell_parameters            ?

_atomic_positions_source_database_code_ICSD  643133
_atomic_positions_source_other               .

_transition_temperature     215
_experiment_temperature     78

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mL3- 8 2 special primary 6 .
mL2- 4 1 . secondary 2 no

_exptl_crystal_magnetic_properties_details
;
NPD
Position structure from a determination at 300K
Non-standard setting of the parent space group Fd-3m (origin 1).
Collinear direction of the moments on the plane perpendicular to the direction (1,1,1) is undetermined. Here a direction of maximal symmetry has been taken
;

_active_magnetic_irreps_details
;
1k magnetic structure
2-dim small irrep along a special direction involved as primary irrep. A 1-dim irrep is allowed as secondary; not present.
;

_parent_space_group.name_H-M_alt  'F d -3 m'
_parent_space_group.IT_number                       227
_parent_space_group.transform_Pp_abc  'a,b,c;-1/8,-1/8,-1/8'

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

_parent_space_group.child_transform_Pp_abc  '2a,2b,2c;0,0,0'
_space_group_magn.transform_BNS_Pp_abc  '1/4a-1/2b+1/4c,1/4a-1/4c,1/2a+1/2c;-1/16,1/16,-1/16'

_space_group_magn.number_BNS  12.63
_space_group_magn.name_BNS  "C_c 2/m"
_space_group_magn.point_group_name  "2/m1'"
_space_group_magn.point_group_number  "5.2.13"
_cell_length_a                 21.51200
_cell_length_b                 21.51200
_cell_length_c                 21.51200
_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 -z+3/8,-y+1/8,-x+3/8,+1 
3 -x+3/8,-y+1/8,-z+3/8,+1 
4 z,y,x,+1 

loop_
_space_group_symop_magn_centering.id
_space_group_symop_magn_centering.xyz
1 x,y,z,+1 
2 x,y+1/4,z+3/4,+1 
3 x,y+1/2,z+1/2,+1 
4 x,y+3/4,z+1/4,+1 
5 x+1/4,y,z+3/4,+1 
6 x+1/4,y+1/4,z+1/2,+1 
7 x+1/4,y+1/2,z+1/4,+1 
8 x+1/4,y+3/4,z,+1 
9 x+1/2,y,z+1/2,+1 
10 x+1/2,y+1/4,z+1/4,+1 
11 x+1/2,y+1/2,z,+1 
12 x+1/2,y+3/4,z+3/4,+1 
13 x+3/4,y,z+1/4,+1 
14 x+3/4,y+1/4,z,+1 
15 x+3/4,y+1/2,z+3/4,+1 
16 x+3/4,y+3/4,z+1/2,+1 
17 x,y+3/4,z+3/4,-1 
18 x,y,z+1/2,-1 
19 x,y+1/4,z+1/4,-1 
20 x,y+1/2,z,-1 
21 x+1/4,y+3/4,z+1/2,-1 
22 x+1/4,y,z+1/4,-1 
23 x+1/4,y+1/4,z,-1 
24 x+1/4,y+1/2,z+3/4,-1 
25 x+1/2,y+3/4,z+1/4,-1 
26 x+1/2,y,z,-1 
27 x+1/2,y+1/4,z+3/4,-1 
28 x+1/2,y+1/2,z+1/2,-1 
29 x+3/4,y+3/4,z,-1 
30 x+3/4,y,z+3/4,-1 
31 x+3/4,y+1/4,z+1/2,-1 
32 x+3/4,y+1/2,z+1/4,-1 

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn1_1 Mn 0.21750 0.12500 0.12500 1
Mn1_2 Mn 0.28250 0.12500 0.37500 1
Mn1_3 Mn 0.12500 0.21750 0.12500 1
Mn1_4 Mn 0.37500 0.28250 0.12500 1
Ni1_1 Ni 0.41750 0.41750 0.41750 1
Ni1_2 Ni 0.08250 0.83250 0.66750 1
Ni1_3 Ni 0.83250 0.66750 0.08250 1
Si1_1 Si 0.31250 0.31250 0.31250 1
Si1_2 Si 0.18750 0.43750 0.06250 1
Si1_3 Si 0.43750 0.06250 0.18750 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
Mn1_1 0.40 0.0 -0.40 mx,my,mz 0.57(5) ? ?
Mn1_2 -0.40 0.0 0.40 mx,my,mz 0.57(5) ? ?
Mn1_3 0.40 0.0 -0.40 mx,0,-mx 0.57(5) ? ?
Mn1_4 -0.40 0.0 0.40 mx,0,-mx 0.57(5) ? ?

