Group,
I've got a few questions about the display of crystals.
First question:
I have a cif file of a MgCl2 crystal 'mgcl2_3x3x3.cif' (see attached).
when I load it as: 'load mgcl2_3x3x3.cif' I get the translational
asymmetric unit (2 atoms) displayed
when I load it as: 'load mgcl2_3x3x3.cif {1 1 1}' I get 10 atoms displayed
when I load it as: ' load mgcl2_3x3x3.cif {1 1 1} PACKED' I get 24 atoms
displayed
How do I switch between these display modes w/o having to reload the file?
Second question:
Is jmol smart enough to work out (and display it) the structure of the
smallest electrically neutral unit (I guess the "molecule" the crystal
is built from), in this case MgCl2 ?
thx a bunch,
H.
data_VESTA_phase_1
_pd_phase_name 'Structure 1 '
_cell_length_a 3.59600
_cell_length_b 3.59600
_cell_length_c 17.59000
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_symmetry_space_group_name_H-M 'R -3 m'
_symmetry_Int_Tables_number 166
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
'-y, x-y, z'
'y, -x+y, -z'
'-x+y, -x, z'
'x-y, x, -z'
'y, x, -z'
'-y, -x, z'
'x-y, -y, -z'
'-x+y, y, z'
'-x, -x+y, -z'
'x, x-y, z'
'x+2/3, y+1/3, z+1/3'
'-x+2/3, -y+1/3, -z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z+1/3'
'x-y+2/3, -y+1/3, -z+1/3'
'-x+y+2/3, y+1/3, z+1/3'
'-x+2/3, -x+y+1/3, -z+1/3'
'x+2/3, x-y+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-x+1/3, -y+2/3, -z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+2/3'
'x-y+1/3, -y+2/3, -z+2/3'
'-x+y+1/3, y+2/3, z+2/3'
'-x+1/3, -x+y+2/3, -z+2/3'
'x+1/3, x-y+2/3, z+2/3'
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_B_iso_or_equiv
_atom_site_type_symbol
Mg1 1.0 0 0 0 Biso 1.000 Mg
Cl1 1.0 0 0 0.25781 Biso 1.000 Cl
------------------------------------------------------------------------------
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