data_2002617_molecule_0
loop_
_publ_author_name
'Strunk, M'
'Mueller-Buschbaum, Hk'
_publ_section_title
;
Das erste Alkali-Erdalkalimetall-Oxoniccolat(II,III): Na Ba2 (Ni2+)2
(Ni3+) O6
;
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first              343
_journal_page_last               346
_journal_volume                  619
_journal_year                    1993
_[local]_cod_src_chemical_formula_structural 'Ba2 Na Ni2 Ni O6'
_[local]_cod_src_chemical_formula_sum 'Ba2 Na Ni3 O6'
_[local]_cod_src_chemical_name_systematic
'Dibarium sodium dinickel nickel(III) oxide'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   8.310(8)
_cell_length_b                   11.220(2)
_cell_length_c                   14.397(6)
_[local]_cod_src_refine_ls_R_factor_all 0.084
_audit_creation_method
'Id: <script_name> <revision_nr> <date> <time> <author>'
_chemical_formula_sum            'Ba4 Na2 Ni4 O3'
_cod_data_source_file            cif_molecule_106.inp
_cod_data_source_block           2002617
_cell_formula_units_Z            1
_space_group_name_H-M_alt        'P 1'
_cod_molecule_space_group_IT_number 69
_cod_molecule_is_polymer         yes
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Na1+ 1.000
Ni3+ 3.000
Ni2+ 2.000
O2- -2.000
loop_
_space_group_symop_operation_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_calc_flag
O1 O2- 0.000000 0.113000 0.185000 1. d
Ba1 Ba2+ 0.000000 0.231100 0.000000 1. d
Ba2 Ba2+ 0.250000 0.250000 0.250000 1. d
Na1 Na1+ 0.000000 0.000000 0.330000 1. d
Ni1 Ni3+ 0.700900 0.000000 0.000000 1. d
Ni1_3_555 Ni3+ 0.299100 0.000000 0.000000 1. d
O2_13_555 O2- 0.709000 0.112000 0.094500 1. d
O2_22_555 O2- 0.291000 0.112000 0.094500 1. d
Ba1_23_555 Ba2+ 0.500000 0.268900 0.000000 1. d
Ba2_23_554 Ba2+ 0.250000 0.250000 -0.250000 1. d
Na1_23_554 Na1+ 0.500000 0.500000 -0.330000 1. d
Ni2_13_555 Ni2+ 0.851000 0.000000 0.144800 1. d
Ni2_16_555 Ni2+ 0.149000 0.000000 0.144800 1. d
loop_
_cod_molecule_atom_label
_cod_molecule_atom_orig_label
_cod_molecule_atom_symmetry
_cod_molecule_atom_symop_id
_cod_molecule_atom_symop_xyz
_cod_molecule_atom_transl_id
_cod_molecule_atom_transl_x
_cod_molecule_atom_transl_y
_cod_molecule_atom_transl_z
_cod_molecule_atom_mult
_cod_molecule_atom_mult_ratio
O1 O1 1_555 1 x,y,z 555 0 0 0 16 2
Ba1 Ba1 1_555 1 x,y,z 555 0 0 0 8 4
Ba2 Ba2 1_555 1 x,y,z 555 0 0 0 8 4
Na1 Na1 1_555 1 x,y,z 555 0 0 0 8 4
Ni1 Ni1 1_555 1 x,y,z 555 0 0 0 8 4
Ni1_3_555 Ni1 3_555 3 -x,y,-z 555 0 0 0 8 4
O2_13_555 O2 13_555 13 x+1/2,-y,-z+1/2 555 0 0 0 32 1
O2_22_555 O2 22_555 22 -x+1/2,-y,-z+1/2 555 0 0 0 32 1
Ba1_23_555 Ba1 23_555 23 -x+1/2,-y+1/2,-z 555 0 0 0 8 4
Ba2_23_554 Ba2 23_554 23 -x+1/2,-y+1/2,-z 554 0 0 -1 8 4
Na1_23_554 Na1 23_554 23 -x+1/2,-y+1/2,-z 554 0 0 -1 8 4
Ni2_13_555 Ni2 13_555 13 x+1/2,-y,-z+1/2 555 0 0 0 16 2
Ni2_16_555 Ni2 16_555 16 -x+1/2,y,-z+1/2 555 0 0 0 16 2
loop_
_cod_molecule_transform_label
_cod_molecule_transform_symop
O1 -x,y,z
Ba1 -x,y,-z
Ba1 -x,y,z
Ba1 x,y,-z
Ba2 x,-y+1/2,-z+1/2
Ba2 -x+1/2,y,-z+1/2
Ba2 -x+1/2,-y+1/2,z
Na1 -x,-y,z
Na1 -x,y,z
Na1 x,-y,z
Ni1 x,-y,-z
Ni1 x,-y,z
Ni1 x,y,-z
Ni1_3_555 x,-y,-z
Ni1_3_555 x,-y,z
Ni1_3_555 x,y,-z
Ba1_23_555 -x,y,-z
Ba1_23_555 -x,y,z
Ba1_23_555 x,y,-z
Ba2_23_554 x,-y+1/2,-z+1/2
Ba2_23_554 -x+1/2,y,-z+1/2
Ba2_23_554 -x+1/2,-y+1/2,z
Na1_23_554 -x,-y,z
Na1_23_554 -x,y,z
Na1_23_554 x,-y,z
Ni2_13_555 x,-y,z
Ni2_16_555 x,-y,z
