#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 01/11/2023

data_5yOhtAoR
_audit_creation_date            2023-01-11
_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                    "Cu2 Fe1 Ge1 S4"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "Mat. Res. Bull."
_citation_journal_volume        14
_citation_page_first            1195
_citation_page_last             1202
_citation_article_id            .
_citation_year                  1979
_citation_DOI                   10.1016/0025-5408(79)90214-9

loop_
_citation_author_name
"M. Wintenberger"

_temperature_position_structure         293
_temperature_atom_positions             .
_temperature_non-magn_atom_positions    .
_temperature_cell_parameters            .

_atomic_positions_source_database_code_ICSD  47165
_atomic_positions_source_other                .

_transition_temperature     ?
_experiment_temperature     4.2

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mN1 4 1 . primary 1 .
mN2 4 1 . primary 2 .

_exptl_crystal_magnetic_properties_details
;
NPD
Transition temperature is not given
Position structure from a determination at room temperature
Despite its collinearity, the model has no symmetry except for the lattice and the antitranslations resulting from the value of the propagation vector.
The propagation vector of this reported collinear model is actually (-1/2,0,1/2). The domain-equivalent arrangement with k=(1/2,0,1/2) have opposite signs for the spins of  the Fe atoms inside the unit cell.
The other possible models indicated in the article as possible solutions correspond to multi-k spin arrangements.
;

_active_magnetic_irreps_details
;
1k magnetic structure
This collinear model requires two irreps as primary irreps
The active irreps have a star with 4 k-vectors. As a consequence, multi-k orderings involving more than one k-vector of the irreps star can equally fit the data.
;

_parent_space_group.name_H-M_alt  'I -4 2 m'
_parent_space_group.IT_number                       121
_parent_space_group.transform_Pp_abc  'a,b,c;0,0,0'

loop_
_parent_propagation_vector.id
_parent_propagation_vector.kxkykz
k1 [-1/2 0 1/2]

_parent_space_group.child_transform_Pp_abc  '2a,b,2c;0,0,0'
_space_group_magn.transform_BNS_Pp_abc  '1/4a-1/2b-1/4c,1/2a+1/2c,c;0,0,0'

_space_group_magn.number_BNS  1.3
_space_group_magn.name_BNS  "P_S 1"
_space_group_magn.point_group_name  "11'"
_space_group_magn.point_group_number  "1.2.2"
_cell_length_a                 10.65000
_cell_length_b                 5.32500
_cell_length_c                 21.02000
_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 

loop_
_space_group_symop_magn_centering.id
_space_group_symop_magn_centering.xyz
1 x,y,z,+1 
2 x+1/4,y+1/2,z+3/4,-1 
3 x+1/2,y,z+1/2,+1 
4 x+3/4,y+1/2,z+1/4,-1 
5 x+1/4,y+1/2,z+1/4,+1 
6 x+1/2,y,z,-1 
7 x+3/4,y+1/2,z+3/4,+1 
8 x,y,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
Fe1 Fe 0.00000 0.00000 0.00000 1
Ge1 Ge 0.00000 0.00000 0.25000 1
Cu1_1 Cu 0.00000 0.50000 0.12500 1
Cu1_2 Cu 0.00000 0.50000 0.37500 1
S1_1 S 0.12950 0.25900 0.43775 1
S1_2 S 0.87050 0.74100 0.43775 1
S1_3 S 0.12950 0.74100 0.56225 1
S1_4 S 0.87050 0.25900 0.56225 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 3.1 1.7 0.0 mx,my,mz 3.5(3) ? ?

