scripts/cif_molecule: tests/cases/cif_molecule_179.inp data_2106582: WARNING, atoms 'O2_27_545' and 'O2_29_555' are too close (distance = 0.6047) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_179.inp data_2106582: WARNING, atoms 'O2_29_545' and 'O2_25_555' are too close (distance = 0.6047) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_179.inp data_2106582: WARNING, atoms 'O2_29_545' and 'O2_27_555' are too close (distance = 0.6047) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_179.inp data_2106582: WARNING, atoms 'O2_28_545' and 'O2_27_555' are too close (distance = 0.6047) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_179.inp data_2106582: WARNING, atoms 'O2_27_555' and 'O2_29_555' are too close (distance = 0.6047) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_179.inp data_2106582: WARNING, 12 pair(s) of atoms are too close to each other and are considered as bumps.
data_2106582_molecule_0
loop_
_publ_author_name
'Radha, A.V.'
'Kamath, P.V.'
'Shivakumara, C.'
_publ_section_title
;
 Order and disorder among the layered double hydroxides: A combined
 Rietveld and DIFFaX approach
;
_journal_name_full               'Acta Crystallographica B (39,1983-)'
_journal_page_first              243
_journal_page_last               250
_journal_volume                  63
_journal_year                    2007
_[local]_cod_src_chemical_formula_sum 'C0.5 H9 Al Co2 O9'
_[local]_cod_src_chemical_name_systematic '(Co4 Al2 (O H)12 C O3 (H2 O)3)0.5'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   3.066045
_cell_length_b                   3.066045
_cell_length_c                   22.59311
_audit_creation_method
'Id: <script_name> <revision_nr> <date> <time> <author>'
_chemical_formula_sum            'C2 Al Co O7'
_cod_data_source_file            cif_molecule_179.inp
_cod_data_source_block           2106582
_cell_formula_units_Z            1
_space_group_name_H-M_alt        'P 1'
_cod_molecule_space_group_IT_number 166
_cod_molecule_is_polymer         yes
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_U_iso_or_equiv
_atom_site_occupancy
C1 C+4 0.000000 0.000000 0.167000 0.0 0.07787
Al1 Al+3 0.000000 0.000000 0.000000 0.0 0.31147
Co1 Co+2 0.000000 0.000000 0.000000 0.0 0.68157
C1_16_555 C+4 0.666667 0.333333 0.166333 0.0 0.07787
O1_25_555 O-2 0.333333 0.666667 0.041367 0.0 1
O2_25_555 O-2 0.447193 0.552807 0.166667 0.0 0.16627
O2_26_555 O-2 0.447193 0.894387 0.166667 0.0 0.16627
O2_27_555 O-2 0.105613 0.552807 0.166667 0.0 0.16627
O2_28_555 O-2 0.219473 0.780527 0.166667 0.0 0.16627
O2_29_555 O-2 0.219473 0.438947 0.166667 0.0 0.16627
O2_30_555 O-2 0.561053 0.780527 0.166667 0.0 0.16627
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
C1 C1 1_555 1 x,y,z 555 0 0 0 6 6
Al1 Al1 1_555 1 x,y,z 555 0 0 0 3 12
Co1 Co1 1_555 1 x,y,z 555 0 0 0 3 12
C1_16_555 C1 16_555 16 y+2/3,x+1/3,-z+1/3 555 0 0 0 6 6
O1_25_555 O1 25_555 25 x+1/3,y+2/3,z+2/3 555 0 0 0 6 6
O2_25_555 O2 25_555 25 x+1/3,y+2/3,z+2/3 555 0 0 0 18 2
O2_26_555 O2 26_555 26 -y+1/3,x-y+2/3,z+2/3 555 0 0 0 18 2
O2_27_555 O2 27_555 27 -x+y+1/3,-x+2/3,z+2/3 555 0 0 0 18 2
O2_28_555 O2 28_555 28 y+1/3,x+2/3,-z+2/3 555 0 0 0 18 2
O2_29_555 O2 29_555 29 -x+1/3,-x+y+2/3,-z+2/3 555 0 0 0 18 2
O2_30_555 O2 30_555 30 x-y+1/3,-y+2/3,-z+2/3 555 0 0 0 18 2
loop_
_cod_molecule_transform_label
_cod_molecule_transform_symop
C1 -y,x-y,z
C1 -x+y,-x,z
C1 -y,-x,z
C1 x,x-y,z
C1 -x+y,y,z
Al1 -y,x-y,z
Al1 -x+y,-x,z
Al1 y,x,-z
Al1 -x,-x+y,-z
Al1 x-y,-y,-z
Al1 -x,-y,-z
Al1 y,-x+y,-z
Al1 x-y,x,-z
Al1 -y,-x,z
Al1 x,x-y,z
Al1 -x+y,y,z
Co1 -y,x-y,z
Co1 -x+y,-x,z
Co1 y,x,-z
Co1 -x,-x+y,-z
Co1 x-y,-y,-z
Co1 -x,-y,-z
Co1 y,-x+y,-z
Co1 x-y,x,-z
Co1 -y,-x,z
Co1 x,x-y,z
Co1 -x+y,y,z
C1_16_555 -x+y,-x,z
C1_16_555 -y,x-y,z
C1_16_555 -y,-x,z
C1_16_555 -x+y,y,z
C1_16_555 x,x-y,z
O1_25_555 -y,x-y,z
O1_25_555 -x+y,-x,z
O1_25_555 -y,-x,z
O1_25_555 x,x-y,z
O1_25_555 -x+y,y,z
O2_25_555 -y,-x,z
O2_26_555 -x+y,y,z
O2_27_555 x,x-y,z
O2_28_555 -y,-x,z
O2_29_555 -x+y,y,z
O2_30_555 x,x-y,z
