#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 09/16/2023

data_5yOhtAoR
_audit_creation_date            2023-09-16
_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                    "Ca1 Fe3 O5"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "Nature Comm."
_citation_journal_volume        10
_citation_page_first            .
_citation_page_last             .
_citation_article_id            5475
_citation_year                  2019
_citation_DOI                   10.1038/s41467-019-13450-5

loop_
_citation_author_name
"S. J. Cassidy"
"F. Orlandi"
"P. Manuel"
"S. J. Clarke"

_temperature_position_structure         .
_temperature_atom_positions             .
_temperature_non-magn_atom_positions    280
_temperature_cell_parameters            .

_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature     289
_experiment_temperature     283

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mSM3 2 1 general primary 5 .

_exptl_crystal_magnetic_properties_details
;
NPD
Below 281K a commensurate phase is observed (see #1.162)
;

_active_magnetic_irreps_details
;
1k incommensurate magnetic structure
2-dim irrep
;

_parent_space_group.name_H-M_alt  'C m c m'
_parent_space_group.IT_number                       63
_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 0.50578(8) 0.00000 0.00000


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

_space_group.magn_ssg_name  "Cmcm.1'(0,0,g)00ss"
_space_group.magn_point_group_name  "mmm.1'"
_space_group.magn_point_group_number  8.2.25
_cell_length_a                 3.03413(4)
_cell_length_b                 10.05606(14)
_cell_length_c                 12.61796(16)
_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,x4+1/2,+1
3 -x1,x2,-x3+1/2,-x4,+1
4 -x1,-x2,x3+1/2,-x4+1/2,+1
5 -x1,-x2,-x3,-x4,+1
6 -x1,x2,x3,-x4+1/2,+1
7 x1,-x2,x3+1/2,x4,+1
8 x1,x2,-x3+1/2,x4+1/2,+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
3 x1+1/2,x2+1/2,x3,x4,+1
4 x1+1/2,x2+1/2,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
Fe1 Fe 0.00000 0.26568(7) 0.11075(4) 1
Fe2 Fe 0.00000 0.00000 0.00000 1
Ca1 Ca 0.00000 0.51954 0.25000 1
O1 O 0.00000 0.19224 0.25000 1
O2 O 0.00000 0.64832 0.44728 1
O3 O 0.00000 0.90218 0.13569 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 0.00000 0.00000 0.00000 0,0,0 0.0 ? ?
Fe2 0.00000 0.00000 0.00000 0,0,0 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
Fe1 x 1 0.00000 0.00000 0 mxs1
Fe1 y 1 0.00000 0.00000 myc1 0
Fe1 z 1 2.02(2) 0.00000 mzc1 0
Fe2 x 1 0.00000 0.00000 0 0
Fe2 y 1 0.00000 0.00000 myc1 0
Fe2 z 1 2.02(2) 0.00000 mzc1 0

