[Cod-bugs] COD duplication error

[Kazuki Komatsu]

Dear COD developer team,

I recently try to deposit the attached cif file to the COD. It is 
validated, but can not be allocated as a new entry due to the 
duplication to the previously deposited item 1538611.

The previous entry is the same compound, based on the same data from the 
same publication, but refined as a different structure model, so that 
they should be separately regarded.

Could you let me know how this should be resolved?

Thank you so much for your effort to manage this issue in advance.


Best regards,


Kazuki Komatsu, Ph.D.

Associate Prof.
Graduate School of Science, The University of Tokyo


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data_iceVII_Jorgensen1985_split

loop_
_publ_author_name
'Jorgensen, J. D.'
'Worlton, T. G.'
_publ_section_title
;
Disordered structure of D2O ice VII from in situ neutron powder diffraction
;
_journal_name_full               'The Journal of Chemical Physics'
_journal_year                    1985
_journal_volume                  83
_journal_page_first              329




_chemical_name_systematic        'Ice VII'
_chemical_formula_sum            'D2 O1'
_cell_length_a                   3.3501(1)
_cell_length_b                   3.3501
_cell_length_c                   3.3501
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     37.60(1)
_cell_formula_units_Z            2
_symmetry_space_group_name_H-M   'P n -3 m Z'
_symmetry_Int_Tables_number      224
_symmetry_cell_setting           cubic

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 '-y, x+1/2, z+1/2'
2 'y+1/2, x+1/2, -z'
3 'y+1/2, -x, z+1/2'
4 '-y, -x, -z'
5 '-z, x+1/2, y+1/2'
6 'z+1/2, x+1/2, -y'
7 'z+1/2, -x, y+1/2'
8 '-z, -x, -y'
9 'z+1/2, -y, x+1/2'
10 '-z, y+1/2, x+1/2'
11 'z+1/2, y+1/2, -x'
12 '-z, -y, -x'
13 'y+1/2, -z, x+1/2'
14 '-y, z+1/2, x+1/2'
15 'y+1/2, z+1/2, -x'
16 '-y, -z, -x'
17 'x+1/2, z+1/2, -y'
18 'x+1/2, -z, y+1/2'
19 '-x, z+1/2, y+1/2'
20 '-x, -z, -y'
21 'x+1/2, y+1/2, -z'
22 'x+1/2, -y, z+1/2'
23 '-x, y+1/2, z+1/2'
24 '-x, -y, -z'
25 'y, -x+1/2, -z+1/2'
26 '-y+1/2, -x+1/2, z'
27 '-y+1/2, x, -z+1/2'
28 'y, x, z'
29 'z, -x+1/2, -y+1/2'
30 '-z+1/2, -x+1/2, y'
31 '-z+1/2, x, -y+1/2'
32 'z, x, y'
33 '-z+1/2, y, -x+1/2'
34 'z, -y+1/2, -x+1/2'
35 '-z+1/2, -y+1/2, x'
36 'z, y, x'
37 '-y+1/2, z, -x+1/2'
38 'y, -z+1/2, -x+1/2'
39 '-y+1/2, -z+1/2, x'
40 'y, z, x'
41 '-x+1/2, -z+1/2, y'
42 '-x+1/2, z, -y+1/2'
43 'x, -z+1/2, -y+1/2'
44 'x, z, y'
45 '-x+1/2, -y+1/2, z'
46 '-x+1/2, y, -z+1/2'
47 'x, -y+1/2, -z+1/2'
48 '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_B_iso_or_equiv
D1 D 0.433(1) 0.433(1) 0.373(2) 1.82(7)
O1 O 0.25 0.25 0.25 2.14(6)