#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 03/12/2022

data_5yOhtAoR
_audit_creation_date            2022-03-12
_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                    "Ca Ba Fe4 O7"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "SciPost Phys. Core"
_citation_journal_volume        5
_citation_page_first            .
_citation_page_last             .
_citation_article_id            007
_citation_year                  2022
_citation_DOI                   10.21468/SciPostPhysCore.5.1.007

loop_
_citation_author_name
"N. Qureshi"
"B. Ouladdiaf"
"A. Senyshyn"
"V. Caignaert"
"M. B. Valldor"

_temperature_position_structure         293
_temperature_atom_positions             .
_temperature_non-magn_atom_positions    .
_temperature_cell_parameters            .

_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature     274
_experiment_temperature     220

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mGM2 1 1 . primary 3 .

_exptl_crystal_magnetic_properties_details
;
NSD
Non-standard parent space group setting Pbn2_1
Position structure from a determination at room temperarture
Below 202K another magnetic phase is observed, with an additional incommensurate propagation vector of type (a,0,0)
Ferrimagnetic along c
Relative signs of the moment components have been inferred from the figure in the paper
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry
1-dim irrep
;

_parent_space_group.name_H-M_alt  'P b n 2_1'
_parent_space_group.IT_number                       33
_parent_space_group.transform_Pp_abc  '-b,a,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  '-b,a,c;0,0,0'

_space_group_magn.number_BNS  33.148
_space_group_magn.name_BNS  "P n' a' 2_1"
_space_group_magn.point_group_name  "m'm'2"
_space_group_magn.point_group_number  "7.4.23"
_cell_length_a                 6.31350
_cell_length_b                 11.01730
_cell_length_c                 10.34970
_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,-y,z+1/2,+1 
3 x+1/2,-y+1/2,z+1/2,-1 
4 -x+1/2,y+1/2,z,-1 

loop_
_space_group_symop_magn_centering.id
_space_group_symop_magn_centering.xyz
1 x,y,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
Ca1 Ca 0.01100 0.66860 0.89150 1
Ba1 Ba 0.00100 0.66960 0.52030 1
Fe1 Fe 0.00100 0.00000 0.95160 1
Fe2 Fe 0.00300 0.17820 0.69970 1
Fe3 Fe 0.29350 0.09340 0.19410 1
Fe4 Fe 0.24710 0.91390 0.70070 1
O1 O 0.00100 0.00300 0.26650 1
O2 O 0.00400 0.50070 0.25620 1
O3 O 0.78350 0.26330 0.80530 1
O4 O 0.71800 0.75310 0.22440 1
O5 O 0.05400 0.15650 0.51400 1
O6 O 0.19580 0.11020 0.01900 1
O7 O 0.25080 0.94020 0.51600 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
_atom_site_moment.magnitude
_atom_site_moment.spherical_azimuthal
_atom_site_moment.spherical_polar
Fe1 0.0 -1.0(2) 3.1(1) mx,my,mz 3.3 ? ?
Fe2 0.0 -1.0(2) -2.2(1) mx,my,mz 2.4 ? ?
Fe3 0.0 -1.0(2) -2.2(1) mx,my,mz 2.4 ? ?
Fe4 0.0 -1.0(2) -2.2(1) mx,my,mz 2.4 ? ?

