#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 11/19/2017 17:14:49
# Database entry: 1.129 AgFe3(SO4)2(OD)6
# Cif-like file for the case 1.129


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                    'Ag Fe3 (S O4 )2(O D )6'
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .


_citation_journal_abbrev        "PHYSICAL REVIEW B"
_citation_journal_volume        63
_citation_page_first            ?
_citation_page_last             ?
_citation_article_id            .
_citation_year                  064430
_citation_DOI                   10.1103/PhysRevB.63.064430

loop_
_citation_author_name
"A.S. Wills"




_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               "Can. Min. 41, 921 (2003)"

_transition_temperature     ?
_experiment_temperature     1.5

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
? ? ? ? ? ? ?

_exptl_crystal_magnetic_properties_details
;
NPD
atomic positions from room temperature
modulus Fe moment= 3.50(3)
Same spin arrangement as in KFe3(OH)6(SO4)2 (see entry 1.25)
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry (2 possible)
1-dim irrep active: this implies the equivalence between the MSG and the irrep assignments
;

_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;0,0,0'


_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                 7.33980
_cell_length_b                 7.33980
_cell_length_c                 33.07600
_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+1/2,+1
5 y,x,-z+1/2,+1
6 -x,-x+y,-z+1/2,+1
7 -x,-y,-z,+1
8 y,-x+y,-z,+1
9 x-y,x,-z,+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
Ag Ag 0.00000 0.00000 0.25000 1
Fe Fe 0.50000 0.00000 0.00000 1
S S 0.00000 0.00000 0.09384 1
O1 O 0.55680 0.44320 0.05795 1
O2 O 0.00000 0.00000 0.04960 1
O3 O 0.45890 0.54110 0.14995 1
H H 0.53100 0.46900 0.13950 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
Fe 2.02 4.04 0.0 mx,2mx,mz

