#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 11/19/2017 17:11:14
# Database entry: 1.84 SrFeO2F
# Cif-like file for the case 1.84


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                    'Sr Fe O2 F'
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .


_citation_journal_abbrev        "Journal of Solid State Chemistry"
_citation_journal_volume        219
_citation_page_first            173
_citation_page_last             178
_citation_article_id            .
_citation_year                  2014
_citation_DOI                   10.1016/j.jssc.2014.07.019

loop_
_citation_author_name
"C.M. Thompson"
"C.K. Blakely"
"R. Flacau"
"J.E. Greedan"
"V.V. Poltavets"



_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature     710
_experiment_temperature     290

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

_exptl_crystal_magnetic_properties_details
;
NPD
structural and magnetic model seems in contradiction with the one in (Journal of Solid State Chemistry 206 (2013) 158).
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry (2 possible)
;

_parent_space_group.name_H-M_alt  'P  m  -3m'
_parent_space_group.IT_number                       221
_parent_space_group.transform_Pp_abc  'a,b,c;0,0,0'

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  '-1/2b+1/2c,1/2b+1/2c,-a;0,0,0'


_space_group_magn.number_BNS  140.550
_space_group_magn.name_BNS  "I_c  4/m  c  m"
_space_group_magn.point_group_name  "4/mmm1'"
_space_group_magn.point_group_number  "15.2.54"
_cell_length_a                 7.90580
_cell_length_b                 7.90580
_cell_length_c                 7.90580
_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,z,-y,+1
3 x,-z,y,+1
4 -x+1/2,-z,-y,+1
5 -x+1/2,z,y,+1
6 x,-y,-z,+1
7 -x+1/2,-y,z,+1
8 -x+1/2,y,-z,+1
9 -x,-y,-z,+1
10 -x,-z,y,+1
11 -x,z,-y,+1
12 x+1/2,z,y,+1
13 x+1/2,-z,-y,+1
14 -x,y,z,+1
15 x+1/2,y,-z,+1
16 x+1/2,-y,z,+1

loop_
_space_group_symop_magn_centering.id
_space_group_symop_magn_centering.xyz
1 x,y,z,+1
2 x,y+1/2,z+1/2,+1
3 x+1/2,y,z+1/2,+1
4 x+1/2,y+1/2,z,+1
5 x,y,z+1/2,-1
6 x,y+1/2,z,-1
7 x+1/2,y,z,-1
8 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
Sr Sr 0.25000 0.25000 0.25000 1.
Fe Fe 0.00000 0.00000 0.00000 1.
O_1 O 0.25000 0.00000 0.00000 0.6667
O_2 O 0.00000 0.25000 0.00000 0.6667
F_1 F 0.25000 0.00000 0.00000 0.3333
F_2 F 0.00000 0.25000 0.00000 0.3333

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 4.04(5) 0.0 0.0 mx,0,0

