#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 09/20/2022

data_5yOhtAoR
_audit_creation_date            2022-09-20
_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                    "Sr1 La1 Cu1 Nb1 O6"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?

_citation_journal_abbrev        "PHYSICAL REVIEW B"
_citation_journal_volume        105
_citation_page_first            .
_citation_page_last             .
_citation_article_id            054414
_citation_year                  2022
_citation_DOI                   10.1103/PhysRevB.105.054414

loop_
_citation_author_name
"M. Watanabe"
"N. Kurita"
"H. Tanaka"
"W. Ueno"
"K. Matsui"
"T. Goto"
"M. Hagihala"

_temperature_position_structure         20
_temperature_atom_positions             .
_temperature_non-magn_atom_positions    .
_temperature_cell_parameters            .

_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature     15.7
_experiment_temperature     3.5

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mR1- 1  1  .  primary  6  .

_exptl_crystal_magnetic_properties_details
;
NPD
Position structure from a determination at 20K
Alternative collinear models with the moments along a or c could equally fit the data. 
Apparently non-collinear models according to the same irrep with the moments not aligned with the crystallographic axes were not tested.
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry
1-dim irrep
;

_parent_space_group.name_H-M_alt  'P -1'
_parent_space_group.IT_number                       002
_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 1/2]

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

_space_group_magn.number_BNS  2.7
_space_group_magn.name_BNS  "P_S -1"
_space_group_magn.point_group_name  "-11'"
_space_group_magn.point_group_number  "2.2.4"
_cell_length_a                 15.56260
_cell_length_b                 15.61110
_cell_length_c                 16.72690
_cell_angle_alpha              89.51
_cell_angle_beta               89.66
_cell_angle_gamma              89.90

loop_
_space_group_symop_magn_operation.id
_space_group_symop_magn_operation.xyz
1 x,y,z,+1 
2 -x,-y,-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+1/2,+1 
3 x+1/2,y,z+1/2,+1 
4 x+1/2,y+1/2,z,+1 
5 x+1/2,y+1/2,z+1/2,-1 
6 x+1/2,y,z,-1 
7 x,y+1/2,z,-1 
8 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
Sr1 Sr 0.12560 0.24150 0.24700 0.5
La1 La 0.12560 0.24150 0.24700 0.5
Sr2 Sr 0.12610 0.49050 0.24150 0.5
La2 La 0.12610 0.49050 0.24150 0.5
Sr3 Sr 0.12400 0.24200 0.49100 0.5
La3 La 0.12400 0.24200 0.49100 0.5
Sr4 Sr 0.37475 0.00850 0.00450 0.5
La4 La 0.37475 0.00850 0.00450 0.5
Nb1 Nb 0.00250 0.12650 0.37750 1.
Nb2 Nb 0.24950 0.13090 0.12905 1.
Cu1 Cu 0.00250 0.12650 0.12650 1.
Cu2 Cu 0.25200 0.12750 0.37500 1.
O11 O 0.02100 0.00515 0.11000 1.
O12 O 0.47650 0.13850 0.48850 1.
O13 O 0.48350 0.25100 0.14350 1.
O14 O 0.02050 0.10450 0.25700 1.
O21 O 0.12400 0.14600 0.11050 1.
O22 O 0.12600 0.11250 0.39900 1.
O23 O 0.12700 0.36150 0.14850 1.
O24 O 0.12500 0.39600 0.36150 1.
O31 O 0.23300 0.49900 0.10550 1.
O32 O 0.26150 0.14050 0.01100 1.
O33 O 0.22455 0.10220 0.23695 1.
O34 O 0.26700 0.24850 0.14250 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
_atom_site_moment.magnitude
_atom_site_moment.spherical_azimuthal
_atom_site_moment.spherical_polar
Cu1 0.0 0.37(1) 0.0 mx,my,mz 0.37(1) ? ?
Cu2 0.0 0.37(1) 0.0 mx,my,mz 0.37(1) ? ?

