#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 09/22/2021 

data_5yOhtAoR
_audit_creation_date            2021-09-22
_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                    "Li Fe (Mo O4)2"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "Inorg. Chem."
_citation_journal_volume        59
_citation_page_first            8127
_citation_page_last             8133
_citation_article_id            .
_citation_year                  2020
_citation_DOI                   10.1021/acs.inorgchem.0c00432

loop_
_citation_author_name
"M. Liu"
"Y. Zhang"
"T. Zou"
"V. O. Garlea"
"T. Charlton"
"Yu Wang"
"F. Liu"
"Y. Xie"
"X. Li"
"L. Yang"
"B. Li"
"X. Wang"
"S. Dong"
"J.-M. Liu"

_temperature_position_structure         .
_temperature_atom_positions             .
_temperature_non-magn_atom_positions    .
_temperature_cell_parameters            .

_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature     23.8
_experiment_temperature     1.6

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mY1- 1 1 . primary 3 .

_exptl_crystal_magnetic_properties_details
;
NPD collected at HB2A difractometer at HFIR, ORNL
Atomic positions were refined together with the magnetic moments.
;

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

_parent_space_group.name_H-M_alt  'P -1'
_parent_space_group.IT_number                       2
_parent_space_group.transform_Pp_abc  'a,b,c;0,0,0'

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

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

_space_group_magn.number_BNS  2.7
_space_group_magn.name_BNS  "P_S -1"
_space_group_magn.point_group_name  "-11'"
_space_group_magn.point_group_number  "2.2.4"
_cell_length_a                 6.7510
_cell_length_b                 14.4060
_cell_length_c                 7.1700
_cell_angle_alpha              90.673
_cell_angle_beta               110.227
_cell_angle_gamma              105.579

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 

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 

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mo1 Mo 0.33314 0.28806 0.29130 1
Mo2 Mo 0.82113 0.48107 0.22280 1
Fe1 Fe 0.39993 0.05013 0.31839 1
Li1 Li 0.77110 0.22325 0.25930 1
O1 O 0.41780 0.42039 0.38460 1
O2 O 0.25360 0.28510 0.03970 1
O3 O 0.09470 0.24235 0.33610 1
O4 O 0.48140 0.19220 0.35080 1
O5 O 0.68580 0.06485 0.26970 1
O6 O 0.76800 0.47645 0.96640 1
O7 O 0.71300 0.36250 0.26490 1
O8 O 0.11130 0.02330 0.35520 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 0.582 4.2 1.296 mx,my,mz 4.21 ? ?

