#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 02/11/2023

data_5yOhtAoR
_audit_creation_date            2023-02-11
_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 Fe2 O4"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "Phys. Rev."
_citation_journal_volume        160
_citation_page_first            408
_citation_page_last             413
_citation_article_id            .
_citation_year                  1967
_citation_DOI                   10.1103/PhysRev.160.408

loop_
_citation_author_name
"L. M. Corliss"
"J. M. Hastings"
"W. Kunnmann"

_temperature_position_structure         293
_temperature_atom_positions             .
_temperature_non-magn_atom_positions    .
_temperature_cell_parameters            .

_atomic_positions_source_database_code_ICSD  16695
_atomic_positions_source_other               .

_transition_temperature     170
_experiment_temperature     4.2

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mGM4+ 1 1 . primary 2 .

_exptl_crystal_magnetic_properties_details
;
NPD
So-called phase A
Non-standard Pnam setting of the parent space group
Position structure from a determination at room temperature by another work, retrieved from the ICSD
Between 200K and 170K a different magnetic phase (phase B) exists (see #0.968), which after some coexistence disappears at lower temperatures. 
In compounds with some Cr mixing in the Fe site phase B coexists with this phase A up to the lowest temperatures.
FM along c (in the parent Pnam setting). 
In Ueda et al. [PHYSICAL REVIEW MATERIALS 6, 124405 (2022)], this phase A is reported to be ferrimagnetic, which is a result that can be anticipated from the MSG of the phase. 
;

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

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

_space_group_magn.number_BNS  62.448
_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                 9.23000
_cell_length_b                 10.70500
_cell_length_c                 3.02400
_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,-y,-z,+1 
4 x,y,-z+1/2,+1 
5 x+1/2,-y+1/2,-z+1/2,-1 
6 -x+1/2,y+1/2,-z,-1 
7 -x+1/2,y+1/2,z+1/2,-1 
8 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
Fe1 Fe 0.06700 0.11000 0.75000 1
Fe2 Fe 0.08000 0.60800 0.75000 1
Ca1 Ca 0.24400 0.34600 0.75000 1
O1 O 0.29200 0.66200 0.75000 1
O2 O 0.38500 0.97700 0.75000 1
O3 O 0.47900 0.21600 0.75000 1
O4 O 0.08100 0.92400 0.75000 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 4.26(10) 0,0,mz 4.26(10) ? ?
Fe2 0.0 0.0 -4.26(10) 0,0,mz 4.26(10) ? ?

