Hello All
Whenever i attempt to save a cif file (either through save or save as) the program hard crashes. The program does manage to write out some information about the crystal, but dies once it begins writing atoms. I am using Avagadro version 1.2.0 and OpenBabel version 2.4.1 on windows.
Cif that i started with:
#======================================================================
CRYSTAL DATA
#----------------------------------------------------------------------
data_VESTA_phase_1
_chemical_name_common ‘’
_cell_length_a 22.77000
_cell_length_b 38.25000
_cell_length_c 23.21200
_cell_angle_alpha 90
_cell_angle_beta 115.68400
_cell_angle_gamma 90
_space_group_name_H-M_alt ‘P 1’
_space_group_IT_number 1
loop_
_space_group_symop_operation_xyz
’x, y, z’
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_type_symbol
O1 1.0 0.470450 0.454580 0.357350 O
Ni2 1.0 0.413250 0.497530 0.335420 Ni
C3 1.0 0.354500 0.485400 0.400700 C
O4 1.0 0.336300 0.470170 0.348100 O
C5 1.0 0.311450 0.485400 0.435250 C
O6 1.0 0.396950 0.487990 0.247230 O
C7 1.0 0.557900 0.415400 0.410150 C
O8 1.0 0.526000 0.457460 0.464650 O
C9 1.0 0.513700 0.445050 0.410200 C
O10 1.0 0.407150 0.503500 0.422550 O
O11 1.0 0.488450 0.529620 0.349600 O
O12 1.0 0.357630 0.538700 0.306120 O
C13 1.0 0.529200 0.541850 0.402500 C
O14 1.0 0.536050 0.533740 0.457300 O
C15 1.0 0.573500 0.570800 0.399600 C
C16 1.0 0.470800 0.458150 0.597500 C
O17 1.0 0.463950 0.466260 0.542700 O
C18 1.0 0.426500 0.429200 0.600400 C
O19 1.0 0.592850 0.496500 0.577450 O
O20 1.0 0.511550 0.470380 0.650400 O
O21 1.0 0.644230 0.462030 0.694500 O
C22 1.0 0.442100 0.584600 0.589850 C
O23 1.0 0.474000 0.542540 0.535350 O
C24 1.0 0.486300 0.554950 0.589800 C
O25 1.0 0.529550 0.545420 0.642650 O
Ni26 1.0 0.586750 0.502470 0.664580 Ni
C27 1.0 0.645500 0.514600 0.599300 C
O28 1.0 0.663700 0.529830 0.651900 O
C29 1.0 0.688550 0.514600 0.564750 C
O30 1.0 0.610330 0.513080 0.754090 O
Ni31 1.0 0.500000 0.500000 0.500000 Ni
H32 1.0 0.388530 0.562420 0.316490 H
H33 1.0 0.300850 0.457300 0.444170 H
H34 1.0 0.263710 0.499320 0.404730 H
H35 1.0 0.337330 0.499580 0.482900 H
H36 1.0 0.443530 0.489350 0.242850 H
H37 1.0 0.558000 0.413630 0.361170 H
H38 1.0 0.539370 0.389750 0.421150 H
H39 1.0 0.609550 0.420530 0.448090 H
H40 1.0 0.564880 0.574940 0.347900 H
H41 1.0 0.626520 0.563160 0.429660 H
H42 1.0 0.562350 0.596030 0.419060 H
H43 1.0 0.457350 0.407070 0.631910 H
H44 1.0 0.395720 0.418860 0.550150 H
H45 1.0 0.393180 0.439950 0.621320 H
H46 1.0 0.695610 0.470970 0.715130 H
H47 1.0 0.401420 0.573800 0.600880 H
H48 1.0 0.420050 0.597690 0.540890 H
H49 1.0 0.471600 0.604590 0.627820 H
H50 1.0 0.662450 0.528520 0.516870 H
H51 1.0 0.699590 0.486500 0.556300 H
H52 1.0 0.736070 0.528780 0.595030 H
H53 1.0 0.661240 0.522850 0.777230 H
H54 1.0 0.606220 0.489030 0.778870 H
H55 1.0 0.375590 0.461480 0.233450 H
H19 1.0 0.644230 0.440000 0.694500 H
H20 1.0 0.320000 0.538700 0.306120 H
Partial Cif
CIF file generated by openbabel 2.3.90, see http://openbabel.sf.net
data_I
_chemical_name_common ‘’
_cell_length_a 22.77
_cell_length_b 38.25
_cell_length_c 23.212
_cell_angle_alpha 90
_cell_angle_beta 115.684
cell_angle_gamma 90
loop
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy