#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 11/04/2024

data_5yOhtAoR
_audit_creation_date            2024-11-04
_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                    "La0.35 Pr0.35 Ca0.3 Mn1 O3"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "Phys Rev B"
_citation_journal_volume        76
_citation_page_first            .
_citation_page_last             .
_citation_article_id            054410
_citation_year                  2007
_citation_DOI                   10.1103/PhysRevB.75.054410

loop_
_citation_author_name
"V.Yu. Pomjakushin"
"D.V. Sheptyakov"
"K. Conder"
"E.V. Pomjakushina"
"A.M. Balagurov"

_temperature_position_structure         15
_temperature_atom_positions             .
_temperature_non-magn_atom_positions    .
_temperature_cell_parameters            .

_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature     160
_experiment_temperature     15

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mZ1 2 2 special primary 3 .
mU2-U3- 2 2 general primary 6 .

_exptl_crystal_magnetic_properties_details
;
NPD
Collinear AFM
This is one of two coexisting phases. AFM along b. For the coexisting FM phase see #0.1055
This sample contained the natural oxygen isotope O(16) while the magnetic structures of the two coexisting phases for a sample with the oxygen isotope O(18) are described under entries 0.1056 and 2.110
The magnetic moments are effective values, calculated under the assumption that the magnetic phase occupies the entire sample volume. However, as shown in the paper, the AFM and FM phases are phase-separated, with magnetic moment sizes of  M_{AFM} = 2.26  \mu_B  and  M_{FM} = 3.57 \mu_B  throughout the phase diagram of (La_{1−y}Pr_y){0.7}Ca{0.3}MnO_3, while the phase volumes are redistributed in sync. 
The definition of the pseudo-CE AFM structure (PCE) is standard for manganites, with a formal definition provided in Phys. Rev. B 64, 024420 (2001).
;

_active_magnetic_irreps_details
;
2k magnetic structure
2 irreps as primary irreps
k-maximal symmetry
;

_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]
k2 [1/2 0 1/2]

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


_space_group_magn.number_BNS  11.55
_space_group_magn.name_BNS  "P_a 2_1/m"
_space_group_magn.point_group_name  "2/m.1'"
_space_group_magn.point_group_number  "5.2.13"
_cell_length_a                 10.88484
_cell_length_b                 7.68228
_cell_length_c                 10.88982
_cell_angle_alpha              90.00000
_cell_angle_beta               90.00000
_cell_angle_gamma              90.00000

loop_
_space_group_symop_magn_operation.id
_space_group_symop_magn_operation.xyz
1 x,y,z,+1 
2 -x,y+1/2,-z,+1 
3 -x,-y,-z,+1 
4 x,-y+1/2,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,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
Mn1_1 Mn 0.00000 0.00000 0.00000 1.00000
Mn1_2 Mn 0.00000 0.00000 0.50000 1.00000
Mn1_3 Mn 0.75000 0.00000 0.75000 1.00000
La1_1 La 0.25128 0.25000 -0.01720 0.35000
La1_2 La 0.25128 0.25000 0.48280 0.35000
La1_3 La 0.49872 0.25000 0.73280 0.35000
La1_4 La 0.49872 0.25000 0.23280 0.35000
Pr1_1 Pr 0.25128 0.25000 -0.01720 0.35000
Pr1_2 Pr 0.25128 0.25000 0.48280 0.35000
Pr1_3 Pr 0.49872 0.25000 0.73280 0.35000
Pr1_4 Pr 0.49872 0.25000 0.23280 0.35000
Ca1_1 Ca 0.25128 0.25000 -0.01720 0.30000
Ca1_2 Ca 0.25128 0.25000 0.48280 0.30000
Ca1_3 Ca 0.49872 0.25000 0.73280 0.30000
Ca1_4 Ca 0.49872 0.25000 0.23280 0.30000
O1_1 O 0.28801 0.25000 0.75538 1.00000
O1_2 O 0.28801 0.25000 0.25538 1.00000
O1_3 O 0.46199 0.25000 0.50538 1.00000
O1_4 O 0.46199 0.25000 0.00538 1.00000
O2_1 O 0.10747 0.03120 0.86396 1.00000
O2_2 O 0.10747 0.03120 0.36396 1.00000
O2_3 O 0.64253 0.46880 0.61396 1.00000
O2_4 O 0.64253 0.46880 0.11396 1.00000

loop_
_atom_site_moment.label
_atom_site_moment.crystalaxis_x
_atom_site_moment.crystalaxis_y
_atom_site_moment.crystalaxis_z
_atom_site_moment.symmform
_atom_site_moment.magnitude
_atom_site_moment.spherical_azimuthal
_atom_site_moment.spherical_polar
Mn1_1 0.0 -0.36 0.0 Mx,My,Mz 0.36 ? ?
Mn1_2 0.0 -0.36 0.0 Mx,My,Mz 0.36 ? ?
Mn1_3 0.0 0.29 0.0 Mx,My,Mz 0.29 ? ?

