#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 11/19/2017 17:12:47
# Database entry: 1.106 Pr2CuO4
# Cif-like file for the case 1.106


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                    'Pr2 Cu O4'
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .


_citation_journal_abbrev        "PHYSICAL REVIEW B"
_citation_journal_volume        42
_citation_page_first            10098
_citation_page_last             10107
_citation_article_id            .
_citation_year                  1990
_citation_DOI                   10.1103/PhysRevB.42.10098

loop_
_citation_author_name
"M. Matsuda"
"K. Yamada"
"K. Kakurai"
"H. Kadowaki"
"T.R. Thurston"
"Y. Endoh"
"Y. Hidaka"
"R.J. Birgeneau"
"M.A. Kastner"
"P.M. Gehring"
"A.H. Moudden"
"G. Shirane"




_atomic_positions_source_database_code_ICSD   202884
_atomic_positions_source_other               .

_transition_temperature     255
_experiment_temperature     8

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mX4+ 2 1 . primary 2 .

_exptl_crystal_magnetic_properties_details
;
NSD
Ordering of Pr in contrast with previous models.
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry (6 possible considering either Pr or Cu ordering, or both; only 3 possible for Cu magnetic ordering)
;

_parent_space_group.name_H-M_alt  'I  4/m  m  m'
_parent_space_group.IT_number                       139
_parent_space_group.transform_Pp_abc  'a,b,c;0,0,0'

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

_parent_space_group.child_transform_Pp_abc  '2a,2b,c;0,0,0'
_space_group_magn.transform_BNS_Pp_abc  '-c,-1/2a+1/2b,1/2a+1/2b;1/8,3/8,1/4'


_space_group_magn.number_BNS  66.500
_space_group_magn.name_BNS  "C_A  c  c  m"
_space_group_magn.point_group_name  "mmm1'"
_space_group_magn.point_group_number  "8.2.25"
_cell_length_a                 7.92500
_cell_length_b                 7.92500
_cell_length_c                 12.23350
_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,z,+1
3 -y+3/4,-x+3/4,-z+1/2,+1
4 y+3/4,x+1/4,-z+1/2,+1
5 -x+1/4,-y+3/4,-z+1/2,+1
6 x+1/4,y+1/4,-z+1/2,+1
7 y,x+1/2,z,+1
8 -y+1/2,-x+1/2,z,+1

loop_
_space_group_symop_magn_centering.id
_space_group_symop_magn_centering.xyz
1 x,y,z,+1
2 x+1/4,y+3/4,z+1/2,+1
3 x+1/2,y+1/2,z,+1
4 x+3/4,y+1/4,z+1/2,+1
5 x,y+1/2,z,-1
6 x+1/4,y+1/4,z+1/2,-1
7 x+1/2,y,z,-1
8 x+3/4,y+3/4,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
Pr1 Pr 0.00000 0.00000 0.35150 1
Cu1 Cu 0.00000 0.00000 0.00000 1
O1 O 0.00000 0.25000 0.00000 1
O2 O 0.00000 0.25000 0.25000 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
Pr1 -0.06 -0.06 0.0 mx,mx,0
Cu1 0.28 0.28 0.0 mx,mx,0

