#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 11/01/2020

data_5yOhtAoR
_audit_creation_date            2020-11-01
_audit_creation_method          "Bilbao Crystallographic Server"


_chemical_name_common                    ?
_chemical_formula_moiety                 ?
_chemical_formula_structural             ?
_chemical_formula_analytical             ?
_chemical_formula_iupac                  ?
_chemical_formula_sum                    "Ca0.93 Sr0.07 Ba Co4 O7"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "PHYSICAL REVIEW B"
_citation_journal_volume        102
_citation_page_first            ?
_citation_page_last             ?
_citation_article_id            134406
_citation_year                  2020
_citation_DOI                   10.1103/PhysRevB.102.134406

loop_
_citation_author_name
"J. Lohr"
"A.L. Larralde"
"J. Curiale"
"R. Sanchez"
"J. Campo"
"G.J. Cuello"
"D. Sheptyakov"
"L. Keller"
"M. Kenzelmann"
"G. Aurelio"




_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature     82
_experiment_temperature     70

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mQ3Q3A 2 1 general primary 24 .

_exptl_crystal_magnetic_properties_details
;
NPD
The description of this modulated structure includes an origin shift (0 1/2 0) of the reference Pna2_1 basic structure tabulated in the article. This origin shift transforms the relevant magnetic superspace group into a form that is considered by the authors its standard setting.
;

_active_magnetic_irreps_details
;
1k incommensurate structure
k-maximal magnetic symmetry
2-dim irrep as primary
Spontaneous macroscopic magnetization is not symmetry-allowed.
The label of the irrep associated with the magnetic structure depends on the origin chosen for the description of the parent Pna2_1 structure. The irrep label given here corresponds to its description in Table II of the article, which has an origin shift (0 1/2 0) with respect to the reference basic structure used here.
;

_parent_space_group.name_H-M_alt  "Pna2_1"
_parent_space_group.IT_number             33
_parent_space_group.transform_Pp_abc  "a,b,c;0,0,0"

_cell_modulation_dimension               1

loop_
_cell_wave_vector_seq_id
_cell_wave_vector_x
_cell_wave_vector_y
_cell_wave_vector_z
1 0.50000 0.50000 0.0197(2)


_parent_space_group.child_transform_Pp_abc  "a,b,c;0,1/2,0"

_space_group.magn_ssg_name  "Pna2_11'(1/2,1/2,g)qq0s"
_space_group.magn_point_group_name  "mm21'"
_space_group.magn_point_group_number  "7.2.21"
_cell_length_a                 11.03519(3)
_cell_length_b                 6.26586(4)
_cell_length_c                 10.17849(3)
_cell_angle_alpha              90.00000
_cell_angle_beta               90.00000
_cell_angle_gamma              90.00000

loop_
_space_group_symop_magn_ssg_operation.id
_space_group_symop_magn_ssg_operation.algebraic
1 x1,x2,x3,x4,+1
2 -x1,-x2,x3+1/2,-x1-x2+x4,+1
3 -x1+1/2,x2+1/2,x3+1/2,-x1+x4+3/4,+1
4 x1+1/2,-x2+1/2,x3,-x2+x4+3/4,+1


loop_
_space_group_symop_magn_ssg_centering.id
_space_group_symop_magn_ssg_centering.algebraic
1 x1,x2,x3,x4,+1
2 x1,x2,x3,x4+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
Ca1 Ca 0.67175 0.50531 0.12788 0.93000
Sr1 Sr 0.67175 0.50531 0.12788 0.07000
Ba1 Ba 0.66545 0.50389 0.50000 1.00000
Co1 Co 0.00000 0.50810 0.05754 1.00000
Co2 Co 0.17166 0.50000 0.31229 1.00000
Co3 Co 0.08655 0.74480 0.81012 1.00000
Co4 Co -0.08238 0.76940 0.31946 1.00000
O1 O 0.00023 0.50000 0.74766 1.00000
O2 O 0.49251 0.50000 0.77010 1.00000
O3 O 0.26092 0.28721 0.21846 1.00000
O4 O 0.74336 0.23044 0.79159 1.00000
O5 O 0.15218 0.50000 0.49912 1.00000
O6 O 0.10899 0.70580 -0.00176 1.00000
O7 O -0.05209 0.76358 0.50407 1.00000


loop_
_atom_site_moment.label
_atom_site_moment.crystalaxis_x
_atom_site_moment.crystalaxis_y
_atom_site_moment.crystalaxis_z
_atom_site_moment.symmform
Co1 0.00000 0.00000 0.00000 0,0,0
Co2 0.00000 0.00000 0.00000 0,0,0
Co3 0.00000 0.00000 0.00000 0,0,0
Co4 0.00000 0.00000 0.00000 0,0,0

loop_
_atom_site_Fourier_wave_vector.seq_id
_atom_site_Fourier_wave_vector.q1_coeff
1 1

loop_
_atom_site_moment_Fourier.atom_site_label
_atom_site_moment_Fourier.axis
_atom_site_moment_Fourier.wave_vector_seq_id
_atom_site_moment_Fourier_param.cos
_atom_site_moment_Fourier_param.sin
_atom_site_moment_Fourier_param.cos_symmform
_atom_site_moment_Fourier_param.sin_symmform
Co1 x 1 -2.39   0.00000   Mxc1 Mxs1
Co1 y 1  0.25   -1.3      Myc1 Mys1
Co1 z 1  0.00   0.00000   Mzc1 Mzs1
Co2 x 1  1.53   0.00000   Mxc1 Mxs1
Co2 y 1 -1.15   0.00000   Myc1 Mys1
Co2 z 1  0.0    0.00000   Mzc1 Mzs1
Co3 x 1  1.53   0.00000   Mxc1 Mxs1
Co3 y 1 -1.15   0.00000   Myc1 Mys1
Co3 z 1  0.0    0.00000   Mzc1 Mzs1
Co4 x 1  1.53   0.00000   Mxc1 Mxs1
Co4 y 1 -1.15   0.00000   Myc1 Mys1
Co4 z 1  0.0    0.00000   Mzc1 Mzs1

