#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 12/31/2024

data_5yOhtAoR
_audit_creation_date            2024-12-31
_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                    "Ca2 Fe2 O5"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "J. Phys. Soc. Jpn. "
_citation_journal_volume        24
_citation_page_first            446
_citation_page_last             452
_citation_article_id            .
_citation_year                  1968
_citation_DOI                   10.1143/JPSJ.24.446

loop_
_citation_author_name
"Takayoshi Takeda"
"Yasuo Yamaguchi"
"Shoichi Tomiyoshi"
"Masahiro Fukase"
"Mitsuo Sugimoto"
"Hiroshi Watanabe"

_temperature_position_structure         295
_temperature_atom_positions             .
_temperature_non-magn_atom_positions    .
_temperature_cell_parameters            .

_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature     720
_experiment_temperature     4.2

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mGM2+ 1 1 . primary 5 .

_exptl_crystal_magnetic_properties_details
;
NPD
Positional structure from determination at room temperature by another work
Non-standard parent setting Pcmn
See entry 0.93 for a more recent single crystal determination of this structure
;

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

_parent_space_group.name_H-M_alt  'P c m n'
_parent_space_group.IT_number                       62
_parent_space_group.transform_Pp_abc  '-c,b,a;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  '-c,b,a;0,0,0'


_space_group_magn.number_BNS  62.446
_space_group_magn.name_BNS  "P  n' m' a"
_space_group_magn.point_group_name  "m'm'm"
_space_group_magn.point_group_number  "8.4.27"
_cell_length_a                 5.64000
_cell_length_b                 14.68000
_cell_length_c                 5.39000
_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+1/2,-y,-z+1/2,+1 
3 -x,-y,-z,+1 
4 -x+1/2,y,z+1/2,+1 
5 -x+1/2,-y+1/2,z+1/2,-1 
6 -x,y+1/2,-z,-1 
7 x+1/2,y+1/2,-z+1/2,-1 
8 x,-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
Fe1 Fe 0.00000 0.00000 0.00000 1
Fe2 Fe 0.92800 0.25000 0.94500 1
Ca1 Ca 0.02800 0.11200 0.48000 1
O1 O 0.25000 0.98500 0.25000 1
O2 O 0.05500 0.13300 0.00000 1
O3 O 0.86300 0.25000 0.60700 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 0.0 4.5(2) mx,my,mz 4.5(2) ? ?
Fe2 0.0 0.0 -4.5(2) mx,0,mz 4.5(2) ? ?

