#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 11/19/2017 17:11:17
# Database entry: 1.85 alpha-Mn
# Cif-like file for the case 1.85


data_5yOhtAoR
_audit_creation_date            2017-11-19
_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                    'a l p h a -Mn'
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .


_citation_journal_abbrev        "Journal of Applied Physics"
_citation_journal_volume        76
_citation_page_first            7049
_citation_page_last             7051
_citation_article_id            .
_citation_year                  1994
_citation_DOI                   10.1063/1.358024

loop_
_citation_author_name
"A.C. Lawson"
"A.C. Larson"
"M.C. Aronson"
"S. Johnson"
"Z. Fisk"
"P.C. Canfield"
"J.D. Thompson"
"R.B.V. Dreele"



_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature     95
_experiment_temperature     15

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mH5 3 3 special primary 13 .

_exptl_crystal_magnetic_properties_details
;
NPD
cell parameters only approximate (taken from a Figure).
tetragonal strain and atomic position splitting due to the symmetry break produced by the magnetic ordering are reported.
Shubnikov magnetic space group used in the original reference
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry
The propagation vector could also be taken as (1,1,1), point H.
The active irrep mH5 is 3-dim, and has 5 special directions with 5 different possible magnetic space groups.
;

_parent_space_group.name_H-M_alt  'I  -43m'
_parent_space_group.IT_number                       217
_parent_space_group.transform_Pp_abc  'a,b,c;0,0,0'

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

_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  114.282
_space_group_magn.name_BNS  "P_I  -42_1c"
_space_group_magn.point_group_name  "-42m1'"
_space_group_magn.point_group_number  "14.2.49"
_cell_length_a                 8.877
_cell_length_b                 8.877
_cell_length_c                 8.873
_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+1/2,y+1/2,-z+1/2,+1
3 x+1/2,-y+1/2,-z+1/2,+1
4 -x,-y,z,+1
5 -y,x,-z,+1
6 y,-x,-z,+1
7 -y+1/2,-x+1/2,z+1/2,+1
8 y+1/2,x+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+1/2,-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 Mn 0.00000 0.00000 0.00000 1
Mn2 Mn 0.3192(2) 0.3192 0.3173(3) 1
Mn3_1 Mn 0.3621(1) 0.3621 0.0408(2) 1
Mn3_2 Mn 0.3533(2) 0.0333(1) 0.3559(2) 1
Mn4_1 Mn 0.0921(2) 0.0921 0.2790(3) 1
Mn4_2 Mn 0.0895(2) 0.2850(1) 0.0894(2) 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
Mn1 0.0 0.0 2.83(13) 0,0,mz
Mn2 0.14(12) 0.14 1.82(6) mx,mx,mz
Mn3_1 0.43(8) 0.43 0.43(8) mx,mx,mz
Mn3_2 -0.25(10) -0.25(10) -0.32(4) mx,my,mz
Mn4_1 0.27(8) 0.27 -0.45(8) mx,mx,mz
Mn4_2 -0.08(4) -0.45(8) 0.48(5) mx,my,mz

