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Output cif file for Diamond

Description: outputs cif data in a file format that Diamond will import.

Contributed by: Pamela Whitfield

'Description: output cif file for Diamond
'Why: outputs Biso in format that Diamond will import properly
'Contributed by: Pamela Whitfield
 
macro Out_CIF_Diamond(file)
{
   out file
      Out_String("\ndata_")
      Out(Get(phase_name), "\n_chemical_name_mineral %s")
      Out(Get(a), "\n_cell_length_a  %V")
      Out(Get(b), "\n_cell_length_b  %V")
      Out(Get(c), "\n_cell_length_c  %V")
      Out(Get(al), "\n_cell_angle_alpha %V")
      Out(Get(be), "\n_cell_angle_beta  %V")
      Out(Get(ga), "\n_cell_angle_gamma %V")
      Out(Get(cell_volume), "\n_cell_volume %V")
 
      Out(Get(sp_grp_char), "\n_symmetry_space_group_name_H-M %s")
 
      Out_String("\nloop_\n_symmetry_equiv_pos_as_xyz")
      Out(Get(sp_xyzs_txt),  "%s")
 
		Out_String("\nloop_")
			Out_String("\n_atom_site_label")
         Out_String("\n_atom_site_type_symbol")
         Out_String("\n_atom_site_fract_x")
         Out_String("\n_atom_site_fract_y")
         Out_String("\n_atom_site_fract_z")
         Out_String("\n_atom_site_occupancy")
         Out_String("\n_atom_site_symmetry_multiplicity")
         Out_String("\n_atom_site_adp_type")
         Out_String("\n_atom_site_U_iso_or_equiv")
         atom_out file append
            load out_record out_fmt out_eqn
            {
               "\n%s" = Get_From_String(Get(current_atom), site);
	       " %s" = Get_From_String(Get(current_atom), atom);
               " %V" = Get_From_String(Get(current_atom), x);
               " %V" = Get_From_String(Get(current_atom), y);
               " %V" = Get_From_String(Get(current_atom), z);
               " %V" = Get_From_String(Get(current_atom), occ);
               " %3.0f" = Get_From_String(Get(current_atom), num_posns);
               " %s" = "Biso";
               " %V" = Get_From_String(Get(current_atom), beq);
            }
}

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