#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 11/19/2017 17:06:35
# Database entry: 1.25 KFe3(OH)6(SO4)2
# Cif-like file for the case 1.25


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                    'K Fe3 (O H )6(S O4 )2'
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .


_citation_journal_abbrev        "Journal of Magnetism and Magnetic Materials"
_citation_journal_volume        177
_citation_page_first            752
_citation_page_last             753
_citation_article_id            .
_citation_year                  1998
_citation_DOI                   10.1016/s0304-8853(97)00986-4

loop_
_citation_author_name
"T. Inami"
"S. Maegawa"
"M. Takano"





_atomic_positions_source_database_code_ICSD   34344
_atomic_positions_source_other               .

_transition_temperature     64
_experiment_temperature     10

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mT1- 1 1 . primary . .

_exptl_crystal_magnetic_properties_details
;
The model was chosen after considering 24 possible configurations.
It differs from a previous model in Phys Rev (1986) 33, 4919, which does not possess k-maximal symmetry.
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry (2 possible)
the active irrep allows a non-zero mz component
;

_parent_space_group.name_H-M_alt  'R  -3m'
_parent_space_group.IT_number                       166
_parent_space_group.transform_Pp_abc  'a,b,c;0,0,0'

loop_
_parent_propagation_vector.id
_parent_propagation_vector.kxkykz
k1 [0 0 3/2]

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


_space_group_magn.number_BNS  167.108
_space_group_magn.name_BNS  "R_I  -3c"
_space_group_magn.point_group_name  "-3m1'"
_space_group_magn.point_group_number  "20.2.72"
_cell_length_a                 7.30400
_cell_length_b                 7.30400
_cell_length_c                 34.53600
_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 -y,x-y,z,+1
3 -x+y,-x,z,+1
4 x-y,-y,-z,+1
5 y,x,-z,+1
6 -x,-x+y,-z,+1
7 -x,-y,-z+1/2,+1
8 y,-x+y,-z+1/2,+1
9 x-y,x,-z+1/2,+1
10 -x+y,y,z+1/2,+1
11 -y,-x,z+1/2,+1
12 x,x-y,z+1/2,+1

loop_
_space_group_symop_magn_centering.id
_space_group_symop_magn_centering.xyz
1 x,y,z,+1
2 x+1/3,y+2/3,z+1/3,+1
3 x+2/3,y+1/3,z+2/3,+1
4 x,y,z+1/2,-1
5 x+1/3,y+2/3,z+5/6,-1
6 x+2/3,y+1/3,z+1/6,-1

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K1 K 0.00000 0.00000 0.00000 1
S1 S 0.00000 0.00000 0.15420 1
Fe1 Fe 0.16667 -0.16667 -0.08334 1
O1 O 0.00000 0.00000 0.19670 1
O2 O 0.21800 -0.21800 -0.02715 1
O3 O 0.12470 -0.12470 0.06755 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
Fe1 2.2 -2.2 0.0 mx,-mx,mz

