#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 11/19/2017 17:19:57
# Database entry: 2.9 Ca3CuNi2(PO4)4
# Cif-like file for the case 2.9


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                    'Ca3 Cu Ni2 (P O4 )4'
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .


_citation_journal_abbrev        "PHYSICAL REVIEW B"
_citation_journal_volume        76
_citation_page_first            ?
_citation_page_last             ?
_citation_article_id            174433
_citation_year                  2007
_citation_DOI                   10.1103/PhysRevB.76.174433

loop_
_citation_author_name
"V.Y. Pomjakushin"
"A. Furrer"
"D.V. Sheptyakov"
"E.V. Pomjakushina"
"K. Conder"




_atomic_positions_source_database_code_ICSD   159902
_atomic_positions_source_other               .

_transition_temperature     20
_experiment_temperature     1.5

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mV1- 2 1 special-2 primary 12 .

_exptl_crystal_magnetic_properties_details
;
NPD
See also Pomjakushin, J. Phys. Cond. Matter 26 (2014) 496002
Cu/Ni slight mixture on Cu and Ni sites for the atomic position refinement, but magnetic moments were fitted assuming full occupancy of Cu and Ni, respectively.
Moments refined in polar coordinates
Cu moment modulus: 0.62(2)
Ni moment modulus: 1.89(1)
Moment components given with non-significant digits to be consistent with the reported modulus.
;

_active_magnetic_irreps_details
;
2k magnetic structure
k-maximal magnetic symmetry (2 possible)
2-dim irrep active: three different possible MSGs for the same irrep (two epikernels, one kernel)
Transformation to standard setting only requires an origin shift. The change of basis introduced in J. Phys. Cond. Matter 26 (2014) 496002 is not necessary to use a standard setting.
;

_parent_space_group.name_H-M_alt  'C  2/c'
_parent_space_group.IT_number                       15
_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]
k2 [-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  'a,b,c;0,1/4,0'


_space_group_magn.number_BNS  15.91
_space_group_magn.name_BNS  "C_a  2/c"
_space_group_magn.point_group_name  "2/m1'"
_space_group_magn.point_group_number  "5.2.13"
_cell_length_a                 35.43480
_cell_length_b                 9.64220
_cell_length_c                 17.84750
_cell_angle_alpha              90.00
_cell_angle_beta               123.64
_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,-z+1/2,+1
3 -x,-y+1/2,-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
2 x+1/2,y+1/2,z,+1
3 x,y+1/2,z,-1
4 x+1/2,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
Cu1_1 Cu 0.00000 0.25000 0.00000 1
Cu1_2 Cu 0.75000 0.00000 0.00000 1
Ni2_1 Ni 0.30995 0.26810 0.96710 1
Ni2_2 Ni 0.05995 0.01810 0.96710 1
Ca1_1 Ca 0.00000 0.47550 0.25000 1
Ca1_2 Ca 0.25000 0.72550 0.25000 1
Ca2_1 Ca 0.38335 0.22205 0.36140 1
Ca2_2 Ca 0.63335 0.47205 0.36140 1
P1_1 P 0.04665 0.49575 0.12570 1
P1_2 P 0.29665 0.74575 0.12570 1
P2_1 P 0.17030 0.47490 0.11110 1
P2_2 P 0.42030 0.72490 0.11110 1
O1_1 O 0.08965 0.04055 0.21210 1
O1_2 O 0.33965 0.29055 0.21210 1
O2_1 O 0.25555 0.26070 0.13010 1
O2_2 O 0.50555 0.51070 0.13010 1
O3_1 O 0.05085 0.34840 0.09950 1
O3_2 O 0.30085 0.59840 0.09950 1
O4_1 O 0.04005 0.09060 0.04770 1
O4_2 O 0.29005 0.34060 0.04770 1
O5_1 O 0.19900 0.05185 0.19720 1
O5_2 O 0.44900 0.30185 0.19720 1
O6_1 O 0.17815 0.02410 0.03810 1
O6_2 O 0.42815 0.27410 0.03810 1
O7_1 O 0.42710 0.06715 0.12200 1
O7_2 O 0.67710 0.31715 0.12200 1
O8_1 O 0.12060 0.49830 0.08060 1
O8_2 O 0.37060 0.74830 0.08060 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
Cu1_1 0.3228 -0.1426 -0.3601 mx,my,mz
Cu1_2 -0.3228 0.1426 0.3601 mx,my,mz
Ni2_1 0.1539 -0.1984 -1.7917 mx,my,mz
Ni2_2 -0.1539 0.1984 1.7917 mx,my,mz

