data_1008029_molecule_0
loop_
_publ_author_name
'Klein, S'
'Reinen, D'
_publ_section_title
;
The structure of the high temperature $-alpha modification of Cs~2~ Pb
Cu (N O~2~)~6~ and the Jahn-Teller induced $-alpha $-beta phase
transition - a neutron diffraction study
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              295
_journal_page_last               299
_journal_volume                  25
_journal_year                    1978
_[local]_cod_src_chemical_formula_structural 'Cs2 Pb Cu (N O2)6'
_[local]_cod_src_chemical_formula_sum 'Cs2 Cu N6 O12 Pb'
_[local]_cod_src_chemical_name_systematic
'Dicaesium lead hexanitrocuprate - $-alpha'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   10.97(2)
_cell_length_b                   10.97(2)
_cell_length_c                   10.97(2)
_[local]_cod_src_refine_ls_R_factor_all 0.041
_audit_creation_method
'Id: <script_name> <revision_nr> <date> <time> <author>'
_chemical_formula_sum            'Cu N6 O12'
_cod_data_source_file            cif_molecule_234.inp
_cod_data_source_block           1008029
_cell_formula_units_Z            1
_space_group_name_H-M_alt        'P 1'
_cod_molecule_space_group_IT_number 202
_cod_molecule_is_polymer         no
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cs1+ 1
Pb2+ 2
Cu2+ 2
N3+ 3
O2- -2
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
N1 N3+ 0.000000 0.000000 0.198100 1. d
O1 O2- 0.000000 0.096800 0.261200 1. d
Cu1 Cu2+ 0.000000 0.000000 0.000000 1. d
N1_2_555 N3+ 0.000000 0.198100 0.000000 1. d
N1_3_555 N3+ 0.198100 0.000000 0.000000 1. d
N1_4_554 N3+ 0.000000 0.000000 -0.198100 1. d
N1_5_545 N3+ 0.000000 -0.198100 0.000000 1. d
N1_6_455 N3+ -0.198100 0.000000 0.000000 1. d
O1_2_555 O2- 0.096800 0.261200 0.000000 1. d
O1_3_555 O2- 0.261200 0.000000 0.096800 1. d
O1_4_544 O2- 0.000000 -0.096800 -0.261200 1. d
O1_5_445 O2- -0.096800 -0.261200 0.000000 1. d
O1_6_454 O2- -0.261200 0.000000 -0.096800 1. d
O1_8_545 O2- 0.096800 -0.261200 0.000000 1. d
O1_9_554 O2- 0.261200 0.000000 -0.096800 1. d
O1_11_455 O2- -0.096800 0.261200 0.000000 1. d
O1_12_455 O2- -0.261200 0.000000 0.096800 1. d
O1_13_554 O2- 0.000000 0.096800 -0.261200 1. d
O1_16_545 O2- 0.000000 -0.096800 0.261200 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
N1 N1 1_555 1 x,y,z 555 0 0 0 24 4
O1 O1 1_555 1 x,y,z 555 0 0 0 48 2
Cu1 Cu1 1_555 1 x,y,z 555 0 0 0 4 24
N1_2_555 N1 2_555 2 y,z,x 555 0 0 0 24 4
N1_3_555 N1 3_555 3 z,x,y 555 0 0 0 24 4
N1_4_554 N1 4_554 4 -x,-y,-z 554 0 0 -1 24 4
N1_5_545 N1 5_545 5 -y,-z,-x 545 0 -1 0 24 4
N1_6_455 N1 6_455 6 -z,-x,-y 455 -1 0 0 24 4
O1_2_555 O1 2_555 2 y,z,x 555 0 0 0 48 2
O1_3_555 O1 3_555 3 z,x,y 555 0 0 0 48 2
O1_4_544 O1 4_544 4 -x,-y,-z 544 0 -1 -1 48 2
O1_5_445 O1 5_445 5 -y,-z,-x 445 -1 -1 0 48 2
O1_6_454 O1 6_454 6 -z,-x,-y 454 -1 0 -1 48 2
O1_8_545 O1 8_545 8 y,-z,-x 545 0 -1 0 48 2
O1_9_554 O1 9_554 9 z,-x,-y 554 0 0 -1 48 2
O1_11_455 O1 11_455 11 -y,z,x 455 -1 0 0 48 2
O1_12_455 O1 12_455 12 -z,x,y 455 -1 0 0 48 2
O1_13_554 O1 13_554 13 -x,y,-z 554 0 0 -1 48 2
O1_16_545 O1 16_545 16 x,-y,z 545 0 -1 0 48 2
loop_
_cod_molecule_transform_label
_cod_molecule_transform_symop
N1 -x,y,z
N1 x,-y,z
N1 -x,-y,z
O1 -x,y,z
Cu1 y,z,x
Cu1 z,x,y
Cu1 -x,-y,-z
Cu1 -y,-z,-x
Cu1 -z,-x,-y
Cu1 x,-y,-z
Cu1 y,-z,-x
Cu1 z,-x,-y
Cu1 -x,y,z
Cu1 -y,z,x
Cu1 -z,x,y
Cu1 -x,y,-z
Cu1 -y,z,-x
Cu1 -z,x,-y
Cu1 x,-y,z
Cu1 y,-z,x
Cu1 z,-x,y
Cu1 -x,-y,z
Cu1 -y,-z,x
Cu1 -z,-x,y
Cu1 x,y,-z
Cu1 y,z,-x
Cu1 z,x,-y
N1_2_555 x,y,-z
N1_2_555 -x,y,z
N1_2_555 -x,y,-z
N1_3_555 x,-y,z
N1_3_555 x,y,-z
N1_3_555 x,-y,-z
N1_4_554 -x,y,z
N1_4_554 x,-y,z
N1_4_554 -x,-y,z
N1_5_545 x,y,-z
N1_5_545 -x,y,z
N1_5_545 -x,y,-z
N1_6_455 x,-y,z
N1_6_455 x,y,-z
N1_6_455 x,-y,-z
O1_2_555 x,y,-z
O1_3_555 x,-y,z
O1_4_544 -x,y,z
O1_5_445 x,y,-z
O1_6_454 x,-y,z
O1_8_545 x,y,-z
O1_9_554 x,-y,z
O1_11_455 x,y,-z
O1_12_455 x,-y,z
O1_13_554 -x,y,z
O1_16_545 -x,y,z
data_1008029_molecule_1
loop_
_publ_author_name
'Klein, S'
'Reinen, D'
_publ_section_title
;
The structure of the high temperature $-alpha modification of Cs~2~ Pb
Cu (N O~2~)~6~ and the Jahn-Teller induced $-alpha $-beta phase
transition - a neutron diffraction study
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              295
_journal_page_last               299
_journal_volume                  25
_journal_year                    1978
_[local]_cod_src_chemical_formula_structural 'Cs2 Pb Cu (N O2)6'
_[local]_cod_src_chemical_formula_sum 'Cs2 Cu N6 O12 Pb'
_[local]_cod_src_chemical_name_systematic
'Dicaesium lead hexanitrocuprate - $-alpha'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   10.97(2)
_cell_length_b                   10.97(2)
_cell_length_c                   10.97(2)
_[local]_cod_src_refine_ls_R_factor_all 0.041
_audit_creation_method
'Id: <script_name> <revision_nr> <date> <time> <author>'
_chemical_formula_sum            Cs
_cod_data_source_file            cif_molecule_234.inp
_cod_data_source_block           1008029
_cell_formula_units_Z            1
_space_group_name_H-M_alt        'P 1'
_cod_molecule_space_group_IT_number 202
_cod_molecule_is_polymer         no
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cs1+ 1
Pb2+ 2
Cu2+ 2
N3+ 3
O2- -2
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
Cs1 Cs1+ 0.250000 0.250000 0.250000 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
Cs1 Cs1 1_555 1 x,y,z 555 0 0 0 8 12
loop_
_cod_molecule_transform_label
_cod_molecule_transform_symop
Cs1 y,z,x
Cs1 z,x,y
Cs1 x,-y+1/2,-z+1/2
Cs1 y,-z+1/2,-x+1/2
Cs1 z,-x+1/2,-y+1/2
Cs1 -x+1/2,y,-z+1/2
Cs1 -y+1/2,z,-x+1/2
Cs1 -z+1/2,x,-y+1/2
Cs1 -x+1/2,-y+1/2,z
Cs1 -y+1/2,-z+1/2,x
Cs1 -z+1/2,-x+1/2,y
data_1008029_molecule_2
loop_
_publ_author_name
'Klein, S'
'Reinen, D'
_publ_section_title
;
The structure of the high temperature $-alpha modification of Cs~2~ Pb
Cu (N O~2~)~6~ and the Jahn-Teller induced $-alpha $-beta phase
transition - a neutron diffraction study
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              295
_journal_page_last               299
_journal_volume                  25
_journal_year                    1978
_[local]_cod_src_chemical_formula_structural 'Cs2 Pb Cu (N O2)6'
_[local]_cod_src_chemical_formula_sum 'Cs2 Cu N6 O12 Pb'
_[local]_cod_src_chemical_name_systematic
'Dicaesium lead hexanitrocuprate - $-alpha'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   10.97(2)
_cell_length_b                   10.97(2)
_cell_length_c                   10.97(2)
_[local]_cod_src_refine_ls_R_factor_all 0.041
_audit_creation_method
'Id: <script_name> <revision_nr> <date> <time> <author>'
_chemical_formula_sum            Pb
_cod_data_source_file            cif_molecule_234.inp
_cod_data_source_block           1008029
_cell_formula_units_Z            1
_space_group_name_H-M_alt        'P 1'
_cod_molecule_space_group_IT_number 202
_cod_molecule_is_polymer         no
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cs1+ 1
Pb2+ 2
Cu2+ 2
N3+ 3
O2- -2
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
Pb1 Pb2+ 0.000000 0.000000 0.500000 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
Pb1 Pb1 1_555 1 x,y,z 555 0 0 0 4 24
loop_
_cod_molecule_transform_label
_cod_molecule_transform_symop
Pb1 -x,-y,-z
Pb1 x,-y,-z
Pb1 -x,y,z
Pb1 -x,y,-z
Pb1 x,-y,z
Pb1 -x,-y,z
Pb1 x,y,-z
Pb1 y,z+1/2,x+1/2
Pb1 z+1/2,x,y+1/2
Pb1 -y,-z+1/2,-x+1/2
Pb1 -z+1/2,-x,-y+1/2
Pb1 y,-z+1/2,-x+1/2
Pb1 z+1/2,-x,-y+1/2
Pb1 -y,z+1/2,x+1/2
Pb1 -z+1/2,x,y+1/2
Pb1 -y,z+1/2,-x+1/2
Pb1 -z+1/2,x,-y+1/2
Pb1 y,-z+1/2,x+1/2
Pb1 z+1/2,-x,y+1/2
Pb1 -y,-z+1/2,x+1/2
Pb1 -z+1/2,-x,y+1/2
Pb1 y,z+1/2,-x+1/2
Pb1 z+1/2,x,-y+1/2
