scripts/cif_guess_AMCSD_atom_types: tests/cases/cif_guess_AMCSD_atom_types_012.inp data_unrecognised_element: WARNING, could not determine the atom type of atom 'M1'.
scripts/cif_guess_AMCSD_atom_types: tests/cases/cif_guess_AMCSD_atom_types_012.inp data_invalid_name: WARNING, could not determine the atom type of atom '2HO'.
data_unrecognised_element
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_type_symbol
_atom_site_attached_hydrogens
Mn1 0.00000 0.10238 0.75000 0.00874 Mn 0
Mn2 0.31696 0.08821 -0.31470 0.00849 Mn 0
M1 0.17453 -0.02833 -0.13408 0.00937 ? 0
P1 0.41723 0.32038 -0.09009 0.00836 P 0
P2 0.16098 0.26066 -0.37176 0.00760 P 0
O1 0.34550 0.22780 -0.13380 0.01431 O 0
O-H2 0.48840 0.21500 -0.07960 0.01570 O 1
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1
;cod-tools version 9.9.9
Id: <script_name> <revision_nr> <date> <time> <author>
;
9999-99-99T99:99:99+99:99
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
data_invalid_name
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_type_symbol
_atom_site_attached_hydrogens
Mn1 0.00000 0.10238 0.75000 0.00874 Mn 0
Mn2 0.31696 0.08821 -0.31470 0.00849 Mn 0
2HO 0.17453 -0.02833 -0.13408 0.00937 ? 0
P1 0.41723 0.32038 -0.09009 0.00836 P 0
P2 0.16098 0.26066 -0.37176 0.00760 P 0
O1 0.34550 0.22780 -0.13380 0.01431 O 0
O-H2 0.48840 0.21500 -0.07960 0.01570 O 1
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1
;cod-tools version 9.9.9
Id: <script_name> <revision_nr> <date> <time> <author>
;
9999-99-99T99:99:99+99:99
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
