#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 01/14/2023

data_5yOhtAoR
_audit_creation_date            2023-01-14
_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                    "Li2 Fe1 Ge1 S4"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "Inorg. Chem."
_citation_journal_volume        53
_citation_page_first            12265
_citation_page_last             12274
_citation_article_id            .
_citation_year                  2014
_citation_DOI                   10.1021/ic5011693

loop_
_citation_author_name
"J. A. Brant"
"C. dela Cruz"
"J. Yao"
"A. P. Douvalis"
"T. Bakas"
"M. Sorescu"
"J. A. Aitken"

_temperature_position_structure         20
_temperature_atom_positions             .
_temperature_non-magn_atom_positions    .
_temperature_cell_parameters            .

_atomic_positions_source_database_code_ICSD  238235
_atomic_positions_source_other               .

_transition_temperature     6
_experiment_temperature     1.5

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mC2 1 1 . primary 3 .

_exptl_crystal_magnetic_properties_details
;
NPD
Position structure from a determination at 20K
Non-standard parent space group setting Pn
The propagation vector in the standard setting Pc is (1/2,1/2,0) (point C in the BZ)
;

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

_parent_space_group.name_H-M_alt  'Pn'
_parent_space_group.IT_number                       7
_parent_space_group.transform_Pp_abc  'a,b,-a+c;0,0,0'

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

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

_space_group_magn.number_BNS  9.41
_space_group_magn.name_BNS  "C_a c"
_space_group_magn.point_group_name  "m1'"
_space_group_magn.point_group_number  "4.2.10"
_cell_length_a                 12.44760
_cell_length_b                 13.20720
_cell_length_c                 15.57180
_cell_angle_alpha              90.00
_cell_angle_beta               90.33
_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+3/4,-y+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,y+1/2,z+1/2,+1 
3 x+1/2,y,z+1/2,+1 
4 x+1/2,y+1/2,z,+1 
5 x,y+1/2,z,-1 
6 x,y,z+1/2,-1 
7 x+1/2,y+1/2,z+1/2,-1 
8 x+1/2,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
Li1 Li 0.49400 0.16350 0.18600 1
Li2 Li 0.23350 0.07400 0.30300 1
Fe1 Fe 0.24060 0.33810 0.18145 1
Ge1 Ge 0.24065 0.09135 0.05950 1
S1 S 0.43500 0.07000 0.31350 1
S2 S 0.18400 0.16800 0.17595 1
S3 S 0.46850 0.09650 0.05750 1
S4 S 0.42450 0.33700 0.18700 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 2.82(7) 0.0 mx,my,mz 2.82(7) ? ?

