#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 11/19/2017 16:57:44
# Database entry: 0.122 Li2Mn(SO4)2
# Cif-like file for the case 0.122


data_5yOhtAoR
_audit_creation_date            2017-11-19
_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 Mn (S O4 )2'
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .


_citation_journal_abbrev        "Inorganic Chemistry"
_citation_journal_volume        52
_citation_page_first            10456
_citation_page_last             10466
_citation_article_id            .
_citation_year                  2013
_citation_DOI                   10.1021/ic401280e

loop_
_citation_author_name
"M. Reynaud"
"G. Rousse"
"J.-N. Chotard"
"J. Rodriguez-Carvajal"
"J.-M. Tarascon"






_atomic_positions_source_database_code_ICSD   290292
_atomic_positions_source_other               .

_transition_temperature     6
_experiment_temperature     1.85

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
? ? ? ? ? ? ?

_exptl_crystal_magnetic_properties_details
;
NPD
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry (2 possible)
1-dim irrep active: equivalent to MSG assignment
;

_parent_space_group.name_H-M_alt  'P  2_1/c'
_parent_space_group.IT_number                       14
_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  14.75
_space_group_magn.name_BNS  "P  2_1/c"
_space_group_magn.point_group_name  "2/m"
_space_group_magn.point_group_number  "5.1.12"
_cell_length_a                 4.98110
_cell_length_b                 8.31400
_cell_length_c                 8.83800
_cell_angle_alpha              90.00
_cell_angle_beta               121.25
_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+1/2,+1
3 -x,-y,-z,+1
4 x,-y+1/2,z+1/2,+1

loop_
_space_group_symop_magn_centering.id
_space_group_symop_magn_centering.xyz
1 x,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
Mn1 Mn 0.00000 0.00000 0.00000 1
Li1 Li 0.01750 0.62990 0.10440 1
S1 S 0.32860 0.30260 0.29750 1
O1 O 0.17560 0.41450 0.14970 1
O2 O 0.19280 0.13910 0.24490 1
O3 O 0.28860 0.35330 0.44480 1
O4 O 0.67110 0.29800 0.36300 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
Mn1 3.97(8) 0.02 -1.03(12) mx,my,mz

