#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 12/09/2023

data_5yOhtAoR
_audit_creation_date            2023-12-09
_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 Cu3 Ti4 O12"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "phys. stat. sol. (a)"
_citation_journal_volume        41
_citation_page_first            459
_citation_page_last             463
_citation_article_id            .
_citation_year                  1977
_citation_DOI                   10.1002/pssa.2210410215

loop_
_citation_author_name
"A. Collomb"
"D. Samaras"
"B. Bochu"
"J. C. Joubert"

_temperature_position_structure         293
_temperature_atom_positions             .
_temperature_non-magn_atom_positions    .
_temperature_cell_parameters            .

_atomic_positions_source_database_code_ICSD  184280
_atomic_positions_source_other               .

_transition_temperature     27
_experiment_temperature     2.5

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mH4+ 3 3 special primary 3 .

_exptl_crystal_magnetic_properties_details
;
NPD
Position structure is not given. Here a model retrieved from the ICSD from a measurement at room temperature by another work is used.
The MSG attributed to the structure in the article is wrong.
;

_active_magnetic_irreps_details
;
1k magnetic structure
3-dim irrep along a special direction
;

_parent_space_group.name_H-M_alt  'I m -3'
_parent_space_group.IT_number                       204
_parent_space_group.transform_Pp_abc  'a,b,c;0,0,0'

loop_
_parent_propagation_vector.id
_parent_propagation_vector.kxkykz
k1 [1 1 1]

_parent_space_group.child_transform_Pp_abc  'a,b,c;0,0,0'
_space_group_magn.transform_BNS_Pp_abc  'a-b,b-c,a+b+c;0,0,0'


_space_group_magn.number_BNS  148.20
_space_group_magn.name_BNS  "R_I -3"
_space_group_magn.point_group_name  "-31'"
_space_group_magn.point_group_number  "17.2.63"
_cell_length_a                 7.39140
_cell_length_b                 7.39140
_cell_length_c                 7.39140
_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 z,x,y,+1 
3 y,z,x,+1 
4 -x,-y,-z,+1 
5 -z,-x,-y,+1 
6 -y,-z,-x,+1 

loop_
_space_group_symop_magn_centering.id
_space_group_symop_magn_centering.xyz
1 x,y,z,+1 
2 x+1/2,y+1/2,z+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 0.00000 0.00000 0.00000 1
Cu1 Cu 0.00000 0.50000 0.50000 1
Ti1_1 Ti 0.25000 0.25000 0.25000 1
Ti1_2 Ti 0.75000 0.75000 0.25000 1
O1_1 O 0.00000 0.30300 0.17900 1
O1_2 O 0.00000 0.69700 0.17900 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
Cu1 0.42 0.31 0.80 mx,my,mz 0.96 37 33

