#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 01/09/2022

data_5yOhtAoR
_audit_creation_date            2022-01-09
_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                    "Cu Fe S2"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?

_citation_journal_abbrev        "Phys. Rev."
_citation_journal_volume        112
_citation_page_first            1917
_citation_page_last             1923
_citation_article_id            .
_citation_year                  1958
_citation_DOI                   10.1103/PhysRev.112.1917

loop_
_citation_author_name
"G. Donnay"
"L. M. Corliss"
"J. D. H. Donnay"
"N. Elliott"
"J. M. Hastings"

_temperature_position_structure         .
_temperature_atom_positions             .
_temperature_non-magn_atom_positions    .
_temperature_cell_parameters            .

_atomic_positions_source_database_code_ICSD  2518
_atomic_positions_source_other               .

_transition_temperature     823
_experiment_temperature     293

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mGM1 1 1 . primary 1 .

_exptl_crystal_magnetic_properties_details
;
NPD and NSD
Position structure used here is taken from another more recent study, retrieved from the ICSD
;

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

_parent_space_group.name_H-M_alt  'I -4 2 d'
_parent_space_group.IT_number                       122
_parent_space_group.transform_Pp_abc  'a,b,c;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,b,c;0,0,0'


_space_group_magn.number_BNS  122.333
_space_group_magn.name_BNS  "I -4 2 d"
_space_group_magn.point_group_name  "-42m"
_space_group_magn.point_group_number  "14.1.48"
_cell_length_a                 5.28900
_cell_length_b                 5.28900
_cell_length_c                 10.42300
_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+1/2,-z+1/4,+1 
3 -x,y+1/2,-z+1/4,+1 
4 -x,-y,z,+1 
5 y,-x,-z,+1 
6 -y,x,-z,+1 
7 -y,-x+1/2,z+1/4,+1 
8 y,x+1/2,z+1/4,+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
Cu1 Cu 0.00000 0.00000 0.00000 1
Fe1 Fe 0.00000 0.00000 0.50000 1
S1 S 0.25740 0.25000 0.12500 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 3.85 0,0,mz 3.85 ? ?

