#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 11/19/2017 17:18:39
# Database entry: 1.175 La0.333Ca0.667MnO3
# Cif-like file for the case 1.175


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            1277
_citation_page_last             1284
_citation_article_id            .
_citation_year                  1999
_citation_DOI                   10.1103/PhysRevB.59.1277

loop_
_citation_author_name
"M.T. Fernandez-Diaz"
"J.L. Martinez"
"J.M. Alonso"
"E. Herrero"




_atomic_positions_source_database_code_ICSD   56521
_atomic_positions_source_other               .

_transition_temperature     170
_experiment_temperature     1.5

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mX1 2 2 special primary 9 .

_exptl_crystal_magnetic_properties_details
;
NPD
non-standard setting Pbnm for the parent structure
Parent structure is a structural distorted structure with triplication of the unit cell along a (Pbnm setting), i.e. along c in the Pnma setting.  This differs completely from other models where the triplication is along a of the Pnma setting (see #1.173 and 1.174).
;

_active_magnetic_irreps_details
;
k-maximal magnetic symmetry
1k magnetic structure
2-dim irrep active. MSG corresponds to one of the irrep epikernel. Irrep label used here is for the standard setting of the parent structure.
The refined spin model includes the constraint of Mn2_1 and Mn2_2 spins having equal modulus, which is not forced by the MSG or the active irrep.
Polar magnetic symmetry along a (parent Pbnm setting) or along c in the Pnma setting. Spin driven electric polarization along a (Pbnm setting) is symmetry allowed. Possible type II multiferroic.
This model differs completely from a more recent one for the composition La0.375Ca0.625MnO3 (see #1.173) and from the one proposed in Phys. Rev. B 59, 14440 (1999) (see #1.174), where the parent structure and the MSG is different. Although the spin arrangements are similar, their orientation and relative positions with respect to the non magnetic atoms are different, with the parent structure being also different. The polarity of the structure would be along a different direction with respect to a Pnma parent setting.
;

_parent_space_group.name_H-M_alt  'P  b  n  m'
_parent_space_group.IT_number                       62
_parent_space_group.transform_Pp_abc  '-b,c,-a;0,0,0'

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

_parent_space_group.child_transform_Pp_abc  'a,2b,c;0,0,0'
_space_group_magn.transform_BNS_Pp_abc  '-c,-b,-a;0,-7/8,1/4'


_space_group_magn.number_BNS  31.129
_space_group_magn.name_BNS  "P_b  m  n  2_1"
_space_group_magn.point_group_name  "mm21'"
_space_group_magn.point_group_number  "7.2.21"
_cell_length_a                 16.21870
_cell_length_b                 10.78960
_cell_length_c                 7.50320
_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+1/4,-z,+1
3 x,y,-z+1/2,+1
4 x+1/2,-y+1/4,z+1/2,+1

loop_
_space_group_symop_magn_centering.id
_space_group_symop_magn_centering.xyz
1 x,y,z,+1
2 x,y+1/2,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
La1_1 La 0.00120 0.00950 0.25000 0.333
La1_2 La 0.99880 0.99050 0.75000 0.333
Ca1_1 Ca 0.00120 0.00950 0.25000 0.667
Ca1_2 Ca 0.99880 0.99050 0.75000 0.667
La2_1 La 0.33870 0.00900 0.25000 0.333
La2_2 La 0.66130 0.99100 0.75000 0.333
Ca2_1 Ca 0.33870 0.00900 0.25000 0.667
Ca2_2 Ca 0.66130 0.99100 0.75000 0.667
La3_1 La 0.66400 0.01450 0.25000 0.333
La3_2 La 0.33600 0.98550 0.75000 0.333
Ca3_1 Ca 0.66400 0.01450 0.25000 0.667
Ca3_2 Ca 0.33600 0.98550 0.75000 0.667
Mn1 Mn 0.50000 0.00000 0.00000 1.
Mn2_1 Mn 0.16970 0.49820 0.99980 1.
Mn2_2 Mn 0.83030 0.50180 0.49980 1.
O1_1 O 0.09550 0.13545 0.02710 1.
O1_2 O 0.90450 0.86455 0.52710 1.
O2_1 O 0.07960 0.38530 0.03150 1.
O2_2 O 0.92040 0.61470 0.53150 1.
O3_1 O 0.26160 0.10635 0.95950 1.
O3_2 O 0.73840 0.89365 0.45950 1.
O4_1 O 0.98460 0.24150 0.25000 1.
O4_2 O 0.01540 0.75850 0.75000 1.
O5_1 O 0.19310 0.49300 0.25000 1.
O5_2 O 0.80690 0.50700 0.75000 1.
O6_1 O 0.64480 0.25450 0.25000 1.
O6_2 O 0.35520 0.74550 0.75000 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 2.75 -2. 0.0 mx,my,mz
Mn2_1 2.32 1.18 0.0 mx,my,mz
Mn2_2 1.63 2.02 0.0 mx,my,mz

