#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 11/19/2017 17:18:36
# Database entry: 1.174 La0.333Ca0.667MnO3
# Cif-like file for the case 1.174


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 .333Ca0 .667Mn O3'
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .


_citation_journal_abbrev        "Phys. Rev. B"
_citation_journal_volume        59
_citation_page_first            14440
_citation_page_last             14450
_citation_article_id            .
_citation_year                  1999
_citation_DOI                   10.1103/PhysRevB.59.14440

loop_
_citation_author_name
"P.G. Radaelli"
"D.E. Cox"
"L. Capogna"
"S.-W. Cheong"
"M. Marezio"




_atomic_positions_source_database_code_ICSD   56714
_atomic_positions_source_other               .

_transition_temperature     140
_experiment_temperature     1.5

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
;
k-maximal magnetic symmetry
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.
The model differs significantly from a more recent one for the composition La0.375Ca0.625MnO3 (see #1.173) but
the corresponding MSG is the same.
The model is completely different from the one proposed in Phys. Rev. B 59, 1277 (1999) (see #1.175), which is claimed to be incorrect.
;

_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                 16.18470
_cell_length_b                 7.48850
_cell_length_c                 10.81500
_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 0.01000 0.25000 0.49975 0.33
La1_2 La 0.49000 0.75000 0.74975 0.33
Ca1_1 Ca 0.01000 0.25000 0.49975 0.67
Ca1_2 Ca 0.49000 0.75000 0.74975 0.67
La2_1 La 0.34050 0.25000 0.00765 0.33
La2_2 La 0.15950 0.75000 0.25765 0.33
Ca2_1 Ca 0.34050 0.25000 0.00765 0.67
Ca2_2 Ca 0.15950 0.75000 0.25765 0.67
La3_1 La 0.67240 0.25000 0.48800 0.33
La3_2 La 0.82760 0.75000 0.73800 0.33
Ca3_1 Ca 0.67240 0.25000 0.48800 0.67
Ca3_2 Ca 0.82760 0.75000 0.73800 0.67
Mn1_1 Mn 0.16540 0.00000 0.00600 1.
Mn1_2 Mn 0.33460 0.00000 0.25600 1.
Mn2 Mn 0.00000 0.00000 0.25000 1.
O1_1 O 0.16370 0.25000 0.03950 1.
O1_2 O 0.33630 0.75000 0.28950 1.
O2_1 O 0.50120 0.25000 0.03100 1.
O2_2 O 0.99880 0.75000 0.28100 1.
O3_1 O 0.82680 0.25000 0.02350 1.
O3_2 O 0.67320 0.75000 0.27350 1.
O4_1 O 0.09380 0.02930 0.37205 1.
O4_2 O 0.40620 0.97070 0.62205 1.
O5_1 O 0.07590 0.96420 0.11635 1.
O5_2 O 0.42410 0.03580 0.36635 1.
O6_1 O 0.24120 0.96740 0.15165 1.
O6_2 O 0.25880 0.03260 0.40165 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_1 -1.88(6) 0.0 -1.64(6) mx,my,mz
Mn1_2 -1.88 0.0 1.64 mx,my,mz
Mn2 2.27(8) 0.0 0.6(2) mx,my,mz

