data_2002614_molecule_0
loop_
_publ_author_name
'Sonne, P'
'Mueller-Buschbaum, Hk'
_publ_section_title
;
Zur Kenntnis eines Erdalkalimetall-Oxopalladats(II) mit ringfoermigen
Pd6 O12-Baugruppen: Ca Ba2 Pd3 O6
;
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first              1004
_journal_page_last               1006
_journal_volume                  619
_journal_year                    1993
_[local]_cod_src_chemical_formula_structural 'Ca Ba2 Pd3 O6'
_[local]_cod_src_chemical_formula_sum 'Ba2 Ca O6 Pd3'
_[local]_cod_src_chemical_name_systematic 'Calcium dibarium tripalladium oxide'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   8.717(2)
_cell_length_b                   11.47(3)
_cell_length_c                   14.933(7)
_[local]_cod_src_refine_ls_R_factor_all 0.078
_audit_creation_method
'Id: <script_name> <revision_nr> <date> <time> <author>'
_chemical_formula_sum            'Ba4 Ca2 O3 Pd4'
_cod_data_source_file            cif_molecule_154.inp
_cod_data_source_block           2002614
_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
Pd2+ 2.000
Ca2+ 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 0.116000 0.197000 1. d
Ba1 Ba2+ 0.000000 0.230400 0.000000 1. d
Ba2 Ba2+ 0.250000 0.250000 0.250000 1. d
Ca1 Ca2+ 0.000000 0.000000 0.328800 1. d
Pd1 Pd2+ 0.676900 0.000000 0.000000 1. d
O2_13_555 O2- 0.687000 0.118000 0.100200 1. d
O2_22_555 O2- 0.313000 0.118000 0.100200 1. d
Pd1_3_555 Pd2+ 0.323100 0.000000 0.000000 1. d
Ba1_23_555 Ba2+ 0.500000 0.269600 0.000000 1. d
Ba2_23_554 Ba2+ 0.250000 0.250000 -0.250000 1. d
Ca1_23_554 Ca2+ 0.500000 0.500000 -0.328800 1. d
Pd2_13_555 Pd2+ 0.842400 0.000000 0.151500 1. d
Pd2_16_555 Pd2+ 0.157600 0.000000 0.151500 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
Ca1 Ca1 1_555 1 x,y,z 555 0 0 0 8 4
Pd1 Pd1 1_555 1 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
Pd1_3_555 Pd1 3_555 3 -x,y,-z 555 0 0 0 8 4
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
Ca1_23_554 Ca1 23_554 23 -x+1/2,-y+1/2,-z 554 0 0 -1 8 4
Pd2_13_555 Pd2 13_555 13 x+1/2,-y,-z+1/2 555 0 0 0 16 2
Pd2_16_555 Pd2 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
Ca1 -x,-y,z
Ca1 -x,y,z
Ca1 x,-y,z
Pd1 x,-y,-z
Pd1 x,-y,z
Pd1 x,y,-z
Pd1_3_555 x,-y,-z
Pd1_3_555 x,-y,z
Pd1_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
Ca1_23_554 -x,-y,z
Ca1_23_554 -x,y,z
Ca1_23_554 x,-y,z
Pd2_13_555 x,-y,z
Pd2_16_555 x,-y,z
