#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 11/19/2017 17:18:57
# Database entry: 1.181 Ba3Fe3O7F
# Cif-like file for the case 1.181


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                    'Ba3 Fe3 O7 F'
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .


_citation_journal_abbrev        "Journal of Solid State Chemistry"
_citation_journal_volume        243
_citation_page_first            31
_citation_page_last             37
_citation_article_id            .
_citation_year                  2016
_citation_DOI                   10.1016/j.jssc.2016.07.033

loop_
_citation_author_name
"O. Clemens"
"C. Reitz"
"R. Witte"
"R. Kruk"
"R.I. Smith"




_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature     ?
_experiment_temperature     290

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mB2- 1 1 . primary 3 .

_exptl_crystal_magnetic_properties_details
;
NPD
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry (4 possible)
1-dim irrep active. The irrep label has been changed here to make it consistent with the irrep labeling employed in ISODISTORT and in our server.
;

_parent_space_group.name_H-M_alt  'P  2_1/m'
_parent_space_group.IT_number                       11
_parent_space_group.transform_Pp_abc  'a,b,c;0,0,0'

loop_
_parent_propagation_vector.id
_parent_propagation_vector.kxkykz
k1 [0 0 1/2]

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


_space_group_magn.number_BNS  11.55
_space_group_magn.name_BNS  "P_a  2_1/m"
_space_group_magn.point_group_name  "2/m1'"
_space_group_magn.point_group_number  "5.2.13"
_cell_length_a                 10.10970
_cell_length_b                 5.71230
_cell_length_c                 13.96320
_cell_angle_alpha              90.00
_cell_angle_beta               93.07
_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+1/2,-z+1/2,+1
3 -x,-y,-z+1/2,+1
4 x,-y+1/2,z,+1

loop_
_space_group_symop_magn_centering.id
_space_group_symop_magn_centering.xyz
1 x,y,z,+1
2 x,y,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
Ba1 Ba 0.26500 0.25000 0.49055 1.
Ba2 Ba 0.91670 0.25000 0.35465 1.
Ba3 Ba 0.57400 0.25000 0.17135 1.
Fe1 Fe 0.26360 0.25000 0.24760 1.
Fe2 Fe 0.88080 0.25000 0.11165 1.
Fe3 Fe 0.60030 0.25000 0.41435 1.
X11 X 0.75600 0.25000 0.00400 0.4
X12 X 0.74000 0.25000 0.01550 0.6
X2 X 0.50000 0.00000 0.00000 1.
X3 X 0.42400 0.25000 0.33465 1.
X41 X 0.03670 0.25000 0.06090 0.69
X42 X 0.06890 0.25000 0.12400 0.31
X5 X 0.67270 0.99650 0.33765 1.
X6 X 0.84250 0.98950 0.18735 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 3.7(1) 0.0 0,my,0
Fe2 0.0 -3.5(1) 0.0 0,my,0
Fe3 0.0 -3.8(1) 0.0 0,my,0

