#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 04/16/2021 

data_5yOhtAoR
_audit_creation_date            2021-04-16
_audit_creation_method          "Bilbao Crystallographic Server"

_citation_journal_abbrev        "Acta Cryst. B"
_citation_journal_volume        77
_citation_page_first            219
_citation_page_last             224
_citation_article_id            .
_citation_year                  2021
_citation_DOI                   10.1107/S205252062100127X

loop_
_citation_author_name
"S. Baran"
"A. Deptuch"
"B. Penc"
"A. Hoser"
"A. Szytula"

_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature     2
_experiment_temperature     1.4

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mA2-  1  1  .  primary  2  .
mU2   2  1  general primary 4 .

_exptl_crystal_magnetic_properties_details
;
NPD
Above 2K, up to 6K, another phase with only Er1 ordered with the same spin arrangement as here (see entry #0.651)
This corrects a previous model proposed by the same group (Wawrzynska et al, J._Phys. _Condens._Matter (2003) 15,5279; DOI:10.1088/0953-8984/15/30/310).
The incommensurate propagation assigned in the paper is here substituted for the simpler equivalent vector: (0, 0.5333,1/2)
The basic unit cell used here is (a,b,2c). With respect to this unit cell the incommensurate wave vector becomes (0,0.5333,0), while the effect of the "1/2" component is taken care by the superspace symmetry associated with the modulation.
;

_active_magnetic_irreps_details
;
2k magnetic structure, one incommensurate and one commensurate
k-maximal magnetic symmetry
Two irreps, one with commensurate wave vector (0,0,1/2) and another with incommensurate one, are involved as primary. One for the ordering of Er1, and the incommensurate one for Er2.
;

_parent_space_group.name_H-M_alt  'C 2/m'
_parent_space_group.IT_number                       12
_parent_space_group.transform_Pp_abc  'a,b,c;0,0,0'

_cell_modulation_dimension               1

loop_
_cell_wave_vector_seq_id
_cell_wave_vector_x
_cell_wave_vector_y
_cell_wave_vector_z
1 0.00000 0.5333(1) 0.00000


_parent_space_group.child_transform_Pp_abc  'a,b,2c;0,0,0'

_space_group.magn_ssg_name  "C2/m1'_c(0,b,0)s00"
_space_group.magn_point_group_name  "2/m1'"
_space_group.magn_point_group_number  5.2.13
_cell_length_a                 16.08310
_cell_length_b                 4.38870
_cell_length_c                 13.74640
_cell_angle_alpha              90.00000
_cell_angle_beta               115.75400
_cell_angle_gamma              90.00000

loop_
_space_group_symop_magn_ssg_operation.id
_space_group_symop_magn_ssg_operation.algebraic
1 x1,x2,x3,x4,+1
2 -x1,x2,-x3+1/2,x4,+1
3 -x1,-x2,-x3+1/2,-x4+1/2,+1
4 x1,-x2,x3,-x4+1/2,+1

loop_
_space_group_symop_magn_ssg_centering.id
_space_group_symop_magn_ssg_centering.algebraic
1 x1,x2,x3,x4,+1
2 x1,x2,x3+1/2,x4,-1
3 x1+1/2,x2+1/2,x3,x4,+1
4 x1+1/2,x2+1/2,x3+1/2,x4,-1

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er1 Er 0.00000 0.00000 0.25000 1
Er2 Er 0.13000 0.00000 0.0595 1
Cu1 Cu 0.32200 0.00000 0.2575 1
Cu2 Cu 0.33800 0.00000 0.078 1
Sn1 Sn 0.21600 0.00000 0.364 1
Sn2 Sn 0.50700 0.00000 0.1055 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
Er1 0.00000 8.91(8) 0.00000 0,My,0
Er2 0.00000 0.00000 0.00000 0,My,0

loop_
_atom_site_Fourier_wave_vector.seq_id
_atom_site_Fourier_wave_vector.q1_coeff
1 1

loop_
_atom_site_moment_Fourier.atom_site_label
_atom_site_moment_Fourier.axis
_atom_site_moment_Fourier.wave_vector_seq_id
_atom_site_moment_Fourier_param.cos
_atom_site_moment_Fourier_param.sin
_atom_site_moment_Fourier_param.cos_symmform
_atom_site_moment_Fourier_param.sin_symmform
Er1 x 1 0.00000 0.00000 0 0
Er1 y 1 0.00000 0.00000 0 Mys1
Er1 z 1 0.00000 0.00000 0 0
Er2 x 1 4.3(4) 0.00000  Mxc1 0
Er2 y 1 0.00000 0.00000 0 Mys1
Er2 z 1 9.6(2) 0.00000  Mzc1 0


