#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 11/19/2017 17:10:56
# Database entry: 1.78 Li2MnSiO4
# Cif-like file for the case 1.78


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 Si O4'
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .


_citation_journal_abbrev        "J. Solid State Chem."
_citation_journal_volume        216
_citation_page_first            42
_citation_page_last             48
_citation_article_id            .
_citation_year                  2014
_citation_DOI                   10.1016/j.jssc.2014.04.028

loop_
_citation_author_name
"M. Avdeev"
"Z. Mohamed"
"C.D. Ling"





_atomic_positions_source_database_code_ICSD   245536
_atomic_positions_source_other               .

_transition_temperature     12
_experiment_temperature     3

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

_exptl_crystal_magnetic_properties_details
;
NPD
Non-standard parent setting: P 1 2_1/n 1
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry (4 possible)
1-dim irrep (one to one to correspondence with magnetic space group)
In the standard P21/c setting the propagation vector is Y= (1/2,0,0)
;

_parent_space_group.name_H-M_alt  'P  2_1/n'
_parent_space_group.IT_number                       14
_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 0 1/2]

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


_space_group_magn.number_BNS  14.80
_space_group_magn.name_BNS  "P_a  2_1/c"
_space_group_magn.point_group_name  "2/m1'"
_space_group_magn.point_group_number  "5.2.13"
_cell_length_a                 12.67200
_cell_length_b                 10.91460
_cell_length_c                 10.14600
_cell_angle_alpha              90.00
_cell_angle_beta               90.99
_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+1/4,y+1/2,-z+1/4,+1
3 -x,-y,-z,+1
4 x+1/4,-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+1/2,y,z+1/2,+1
3 x+1/2,y,z,-1
4 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
Mn1 Mn2+ 0.25250 0.16590 0.15095 0.938
Li1 Li 0.25250 0.16590 0.15095 0.062
Si1 Si 0.12690 0.41370 0.15615 1.
Li2 Li 0.00450 0.16010 0.15000 1.
Li3 Li 0.11720 0.07700 0.35635 0.966
Mn2 Mn2+ 0.11720 0.07700 0.35635 0.034
O1 O 0.12945 0.41160 0.31855 1.
O2 O 0.12580 0.55560 0.09795 1.
O3 O 0.01960 0.33890 0.10625 1.
O4 O 0.23235 0.34350 0.09905 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 2.40(4) 0.0 -3.91(4) mx,my,mz

