#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 11/19/2017 17:18:32
# Database entry: 1.173 La0.375Ca0.625MnO3
# Cif-like file for the case 1.173


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                    'La0 .375Ca0 .625Mn O3'
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .


_citation_journal_abbrev        "J. Solid State Chem."
_citation_journal_volume        239
_citation_page_first            99
_citation_page_last             105
_citation_article_id            .
_citation_year                  2016
_citation_DOI                   10.1016/j.jssc.2016.04.023

loop_
_citation_author_name
"A. Martinelli"
"M. Ferretti"
"C. Ritter"




_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature     150
_experiment_temperature     5

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mZ1 2 2 special primary 9 .

_exptl_crystal_magnetic_properties_details
;
NPD
parent structure is a structural distorted structure with triplication of the unit cell along a
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry
2-dim irrep active. MSG corresponds to one of the irrep epikernel.
the refined spin model includes constraints not forced by the MSG or the active irrep.
Polar magnetic symmetry along a (parent Pnma setting). Spin driven electric polarization along a is symmetry allowed. Possible type II multiferroic.
;

_parent_space_group.name_H-M_alt  'P  n  m  a'
_parent_space_group.IT_number                       62
_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  '-b,c,-a;0,1/4,1/8'


_space_group_magn.number_BNS  26.72
_space_group_magn.name_BNS  "P_b  m  c  2_1"
_space_group_magn.point_group_name  "mm21'"
_space_group_magn.point_group_number  "7.2.21"
_cell_length_a                 16.22910
_cell_length_b                 7.50560
_cell_length_c                 10.84720
_cell_angle_alpha              90.00
_cell_angle_beta               90.00
_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+1/2,-y+1/2,-z+1/4,+1
3 x,-y+1/2,z,+1
4 x+1/2,y,-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,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
La1_1 La 0.00370 0.25000 0.49340 0.375
La1_2 La 0.49630 0.75000 0.74340 0.375
Ca1_1 Ca 0.00370 0.25000 0.49340 0.625
Ca1_2 Ca 0.49630 0.75000 0.74340 0.625
La2_1 La 0.34230 0.25000 0.00860 0.375
La2_2 La 0.15770 0.75000 0.25860 0.375
Ca2_1 Ca 0.34230 0.25000 0.00860 0.625
Ca2_2 Ca 0.15770 0.75000 0.25860 0.625
La3_1 La 0.17590 0.25000 0.25930 0.375
La3_2 La 0.32410 0.75000 0.50930 0.375
Ca3_1 Ca 0.17590 0.25000 0.25930 0.625
Ca3_2 Ca 0.32410 0.75000 0.50930 0.625
Mn1 Mn 0.00000 0.00000 0.25000 1.
Mn2_1 Mn 0.16820 0.49850 0.00870 1.
Mn2_2 Mn 0.33180 0.50150 0.25870 1.
O1_1 O 0.33270 0.25000 0.22640 1.
O1_2 O 0.16730 0.75000 0.47640 1.
O2_1 O 0.15910 0.25000 0.03965 1.
O2_2 O 0.34090 0.75000 0.28965 1.
O3_1 O 0.50040 0.25000 0.03225 1.
O3_2 O 0.99960 0.75000 0.28225 1.
O4_1 O 0.24040 0.53450 0.14740 1.
O4_2 O 0.25960 0.46550 0.39740 1.
O5_1 O 0.07590 0.96360 0.11435 1.
O5_2 O 0.42410 0.03640 0.36435 1.
O6_1 O 0.09250 0.02740 0.36945 1.
O6_2 O 0.40750 0.97260 0.61945 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 -2.4(1) 0.0 -2.9(2) mx,my,mz
Mn2_1 2.4(1) 0.0 -0.3(1) mx,my,mz
Mn2_2 -2.4 0.0 -0.3 mx,my,mz

