#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 01/23/2023 - (corrected symmetry constraints of modulations)

data_5yOhtAoR
_audit_creation_date            2023-01-23
_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                    "Ca1 Fe4 As3"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "PHYSICAL REVIEW B"
_citation_journal_volume        81
_citation_page_first            ?
_citation_page_last             ?
_citation_article_id            184402
_citation_year                  2010
_citation_DOI                   10.1103/PhysRevB.81.184402

loop_
_citation_author_name
"Manuel, P."
"L. C. Chapon"
"I. S. Todorov"
"D. Y. Chung"
"J.-P. Castellan"
"S. Rosenkranz"
"R. Osborn"
"P. Toledano"
"M. G. Kanatzidis"

_temperature_position_structure         293
_temperature_atom_positions             .
_temperature_non-magn_atom_positions    .
_temperature_cell_parameters            .

_atomic_positions_source_database_code_ICSD   260323
_atomic_positions_source_other               .

_transition_temperature     85
_experiment_temperature     1.5

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mY1 2 1 . primary 4 .

_exptl_crystal_magnetic_properties_details
;
NPD
Position structure here is from a determination at room temperature by another study
The wave vector component is locked into 3/8 below 25K
;

_active_magnetic_irreps_details
;
1k incommensurate magnetic structure
1-dim active small irrep (only 1 possible ss groups for this irrep)
The phases of the modulation functions reported in the article have been changed to zero or pi (they are close to these values) to make them consistent with the point group symmetry assumed in the article.
;

_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'

_cell_modulation_dimension               1

loop_
_cell_wave_vector_seq_id
_cell_wave_vector_x
_cell_wave_vector_y
_cell_wave_vector_z
1 0.000000 0.375000 0.000000


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

_space_group.magn_ssg_name  "Pnma1'(0\b0)000s"
_space_group.magn_point_group_name  "mmm1'"
_space_group.magn_point_group_number  "8.2.25"
_cell_length_a                 11.8729(4)
_cell_length_b                 3.7396(2)
_cell_length_c                 11.5739(4)
_cell_angle_alpha              90
_cell_angle_beta               90
_cell_angle_gamma              90

loop_
_space_group_symop_magn_ssg_operation.id
_space_group_symop_magn_ssg_operation.algebraic
1 x1,x2,x3,x4,+1
2 -x1+1/2,-x2,x3+1/2,-x4,+1
3 -x1,x2+1/2,-x3,x4,+1
4 x1+1/2,-x2+1/2,-x3+1/2,-x4,+1
5 -x1,-x2,-x3,-x4,+1
6 x1+1/2,x2,-x3+1/2,x4,+1
7 x1,-x2+1/2,x3,-x4,+1
8 -x1+1/2,x2+1/2,x3+1/2,x4,+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,x4+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
As1 As 0.10103(11) 0.25 0.12189(12) 1
As2 As 0.11550(12) 0.25 0.73731(13) 1
As3 As 0.36731(12) 0.25 0.92283(12) 1
Fe1 Fe 0.02100(15) 0.25 0.31350(19) 1
Fe2 Fe 0.06677(16) 0.25 0.53727(18) 1
Fe3 Fe 0.30580(17) 0.25 0.12471(18) 1
Fe4 Fe 0.31841(17) 0.25 0.72371(18) 1
Ca1 Ca 0.3402(2) 0.25 0.4306(2) 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
Fe1 0 0 0 0,0,0 0.0 ? ?
Fe2 0 0 0 0,0,0 0.0 ? ?
Fe3 0 0 0 0,0,0 0.0 ? ?
Fe4 0 0 0 0,0,0 0.0 ? ?

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
Fe1 x 1  0     0   0    mxs1
Fe1 y 1  2.14  0   myc1 0
Fe1 z 1  0     0   0    mzs1
Fe2 x 1  0     0   0    mxs1
Fe2 y 1  1.55  0   myc1 0
Fe2 z 1  0     0   0    mzs1
Fe3 x 1  0     0   0    mxs1
Fe3 y 1 -1.83  0   myc1 0
Fe3 z 1  0     0   0    mzs1
Fe4 x 1  0     0   0    mxs1
Fe4 y 1  1.94  0   myc1 0
Fe4 z 1  0     0   0    mzs1

