#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 11/25/2022

data_5yOhtAoR
_audit_creation_date            2022-11-25
_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 Ni3 P4 O14"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "PHYSICAL REVIEW B"
_citation_journal_volume        93
_citation_page_first            .
_citation_page_last             .
_citation_article_id            184409
_citation_year                  2016
_citation_DOI                   10.1103/PhysRevB.93.184409

loop_
_citation_author_name
"A. K. Bera"
"S. M. Yusuf"
"A. Kumar"
"M. Majumder"
"K. Ghoshray"
"L. Keller"

_temperature_position_structure         293
_temperature_atom_positions             .
_temperature_non-magn_atom_positions    .
_temperature_cell_parameters            .

_atomic_positions_source_database_code_ICSD  4626
_atomic_positions_source_other               .

_transition_temperature     16
_experiment_temperature     1.5

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mGM1+ 1 1 . primary ? ?

_exptl_crystal_magnetic_properties_details
;
NPD
Position structure from a determination at room temperature
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry
1-dim irrep
FM along b
;

_parent_space_group.name_H-M_alt  'P 2_1/c'
_parent_space_group.IT_number                       14
_parent_space_group.transform_Pp_abc  'a,b,c;0,0,0'

loop_
_parent_propagation_vector.id
_parent_propagation_vector.kxkykz
k1 [0 0 0]

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

_space_group_magn.number_BNS  14.75
_space_group_magn.name_BNS  "P 2_1/c"
_space_group_magn.point_group_name  "2/m"
_space_group_magn.point_group_number  "5.1.12"
_cell_length_a                 7.30910
_cell_length_b                 7.55740
_cell_length_c                 9.35450
_cell_angle_alpha              90.00
_cell_angle_beta               111.99
_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,y+1/2,-z+1/2,+1 
3 -x,-y,-z,+1 
4 x,-y+1/2,z+1/2,+1 

loop_
_space_group_symop_magn_centering.id
_space_group_symop_magn_centering.xyz
1 x,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
Ca1 Ca 0.50000 0.00000 0.00000 1
Ni1 Ni 0.18400 0.62050 0.02370 1
Ni2 Ni 0.00000 0.00000 0.00000 1
P1 P 0.87940 0.70210 0.19100 1
P2 P 0.60480 0.43330 0.20930 1
O1 O 0.39210 0.47780 0.19630 1
O2 O 0.01060 0.20980 0.13460 1
O3 O 0.97280 0.57810 0.11710 1
O4 O 0.67310 0.62470 0.17340 1
O5 O 0.61960 0.29990 0.08680 1
O6 O 0.27180 0.88320 0.13230 1
O7 O 0.82850 0.88010 0.10330 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
Ni1 -0.13(6) 0.18(10) 1.92(4) mx,my,mz 1.98(4) ? ?
Ni2 0.16(10) 0.18(10) 2.01(6) mx,my,mz 1.96(6) ? ?

