#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 11/19/2017 16:59:50
# Database entry: 0.128 FeSO4F
# Cif-like file for the case 0.128


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                    'Fe S O4 F'
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .


_citation_journal_abbrev        "Chem. Mater."
_citation_journal_volume        23
_citation_page_first            2922
_citation_page_last             2930
_citation_article_id            .
_citation_year                  2011
_citation_DOI                   10.1021/cm200465u

loop_
_citation_author_name
"B.C. Melot"
"G. Rousse"
"J.-N. Chotard"
"M. Ati"
"J. Rodriguez-Carvajal"
"M.C. Kemei"
"J.-M. Tarascon"






_atomic_positions_source_database_code_ICSD   182945
_atomic_positions_source_other               .

_transition_temperature     100
_experiment_temperature     2

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

_exptl_crystal_magnetic_properties_details
;
NPD
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry
1-dim irrep: equivalent to MSG assignment
;

_parent_space_group.name_H-M_alt  'C  2/c'
_parent_space_group.IT_number                       15
_parent_space_group.transform_Pp_abc  'a,b,c;0,0,0'

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

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


_space_group_magn.number_BNS  15.89
_space_group_magn.name_BNS  "C  2'/c'  "
_space_group_magn.point_group_name  "2'/m'"
_space_group_magn.point_group_number  "5.5.16"
_cell_length_a                 7.36500
_cell_length_b                 7.09000
_cell_length_c                 7.36800
_cell_angle_alpha              90.00
_cell_angle_beta               119.77
_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,-z+1/2,-1
4 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+1/2,y+1/2,z,+1

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
S1 S 0.00000 0.64700 0.25000 1
Fe1 Fe 0.25000 0.25000 0.50000 1
F1 F 0.00000 0.16700 0.25000 1
O1 O 0.33800 0.01600 0.08400 1
O2 O 0.41200 0.26400 0.34600 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 0.0 4.32(3) 0.0 mx,my,mz

