#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 11/19/2017 17:11:49
# Database entry: 1.97 Li2MnO3
# Cif-like file for the case 1.97


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 O3'
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .


_citation_journal_abbrev        "J. Phys.: Condens. Matter"
_citation_journal_volume        24
_citation_page_first            ?
_citation_page_last             ?
_citation_article_id            456004
_citation_year                  2012
_citation_DOI                   10.1088/0953-8984/24/45/456004

loop_
_citation_author_name
"S. Lee"
"S. Choi"
"J. Kim"
"H. Sim"
"C. Won"
"S. Lee"
"S.A. Kim"
"N. Hur"
"J.-G. Park"



_atomic_positions_source_database_code_ICSD   187499
_atomic_positions_source_other               .

_transition_temperature     36
_experiment_temperature     6

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mA2- 1 1 . primary 2 .

_exptl_crystal_magnetic_properties_details
;
NPD and NSD
Values of the MN moment from refinement of NPD data
Positional structure from same reference (icsd 187499)
;

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

_parent_space_group.name_H-M_alt  'C  2/m'
_parent_space_group.IT_number                       12
_parent_space_group.transform_Pp_abc  'a,b,c;0,0,0'

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

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


_space_group_magn.number_BNS  12.63
_space_group_magn.name_BNS  "C_c  2/m"
_space_group_magn.point_group_name  "2/m1'"
_space_group_magn.point_group_number  "5.2.13"
_cell_length_a                 4.91660
_cell_length_b                 8.50650
_cell_length_c                 10.02340
_cell_angle_alpha              90.00
_cell_angle_beta               109.38
_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,-z+1/2,+1
3 -x,-y,-z+1/2,+1
4 x,-y,z,+1

loop_
_space_group_symop_magn_centering.id
_space_group_symop_magn_centering.xyz
1 x,y,z,+1
2 x+1/2,y+1/2,z,+1
3 x,y,z+1/2,-1
4 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
Mn1 Mn 0.00000 0.16610 0.00000 1
Li1 Li 0.00000 0.50000 0.00000 1
Li2 Li 0.00000 0.00000 0.25000 1
Li3 Li 0.00000 0.66170 0.25000 1
O1 O 0.21900 0.00000 0.11300 1
O2 O 0.25330 0.32380 0.11155 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 0.80(7) 0.0 2.49(2) mx,0,mz

