[Wien] structure file

[Jinjan Ren]

Dear wien2k users:
           When I do wien2k calculation of Li2.5Si. The generated stucture is
           very strange. The Rmt of Li and Si is only 0.85 and 0.26,
           respectively.  There should be some problems. The cif file and the
           structure file are attached.   Thanks in advance for your help.
Best,
Jinjun


Li2.35 Si1
;
_chemical_formula_sum 'Li2.35 Si1'
_chemical_formula_structural 'Li2.35 Si'
_chemical_name_systematic
;
Lithium silicide (2.35/1)
;
_refine_ls_R_factor_all 0.026
_cell_length_a 4.435(1)
_cell_length_b 4.435(1)
_cell_length_c 18.134(3)
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 120.000
_cell_volume 308.9(1)
_cell_formula_units_Z 6
_symmetry_int_tables_number 166
_symmetry_space_group_name_H-M 'R -3 m'
_symmetry_space_group_name_Hall '-R_3_2"'

loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_radius_bond
Si+0 0.000 1.340
Li+0 0.000 1.560


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_attached_hydrogens
_atom_site_calc_flag
_atom_site_thermal_displace_type
_atom_site_u_iso_or_equiv
Si1 Si+0 0.0000 0.0000 0.0644(1) 1.000 6 c ? d Uani ?
Li1 Li+0 0.0000 0.0000 0.3522(6) 1.000 6 c ? d Uani ?
Li2 Li+0 0.0000 0.0000 0.2082(5) 0.95(2) 6 c ? d Uani ?
Li3 Li+0 0.0000 0.0000 0.5000 0.80(4) 3 b ? d Uani ?


loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Si1 0.0154(4) 0.0154(4) 0.0125(5) 0.0077(2) 0.00000 0.00000
Li1 0.0177(21) 0.0177(21) 0.0670(51) 0.0089(11) 0.00000 0.00000
Li2 0.0468(35) 0.0468(35) 0.0377(42) 0.0234(18) 0.00000 0.00000
Li3 0.184(8) 0.184(8) 0.1320(79) 0.092(4) 0.00000 0.00000





Title
R   LATTICE,NONEQUIV.ATOMS:  4166_R-3m
MODE OF CALC=RELA unit=ang
  8.380939  8.380939 34.268307 90.000000 90.000000120.000000
ATOM   1: X=0.00000000 Y=0.35220000 Z=0.00000000
          MULT= 6          ISPLIT= 8
ATOM   1:X= 0.00000000 Y=0.64780000 Z=0.00000000
ATOM   1:X= 0.35220000 Y=0.00000000 Z=0.00000000
ATOM   1:X= 0.64780000 Y=0.00000000 Z=0.00000000
ATOM   1:X= 0.00000000 Y=0.00000000 Z=0.35220000
ATOM   1:X= 0.00000000 Y=0.00000000 Z=0.64780000
Li1        NPT=  781  R0=0.00010000 RMT=    0.8500   Z:  3.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM   2: X=0.00000000 Y=0.20820000 Z=0.00000000
          MULT= 6          ISPLIT= 8
ATOM   2:X= 0.00000000 Y=0.79180000 Z=0.00000000
ATOM   2:X= 0.20820000 Y=0.00000000 Z=0.00000000
ATOM   2:X= 0.79180000 Y=0.00000000 Z=0.00000000
ATOM   2:X= 0.00000000 Y=0.00000000 Z=0.20820000
ATOM   2:X= 0.00000000 Y=0.00000000 Z=0.79180000
Li2        NPT=  781  R0=0.00010000 RMT=    0.8500   Z:  3.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM   3: X=0.00000001 Y=0.50000000 Z=0.00000000
          MULT= 3          ISPLIT= 8
ATOM   3:X= 0.50000000 Y=0.00000000 Z=0.00000001
ATOM   3:X= 0.00000001 Y=0.00000000 Z=0.50000000
Li3        NPT=  781  R0=0.00010000 RMT=    0.8500   Z:  3.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM   4: X=0.99999998 Y=0.06439000 Z=0.00000000
          MULT= 6          ISPLIT= 8
ATOM   4:X= 0.00000002 Y=0.93561000 Z=0.00000000
ATOM   4:X= 0.06439000 Y=0.00000000 Z=0.99999998
ATOM   4:X= 0.93561000 Y=0.00000000 Z=0.00000002
ATOM   4:X= 0.99999998 Y=0.00000000 Z=0.06439000
ATOM   4:X= 0.00000002 Y=0.00000000 Z=0.93561000
Si1        NPT=  781  R0=0.00010000 RMT=    0.2600   Z: 14.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
  12      NUMBER OF SYMMETRY OPERATIONS
 1 0 0 0.00000000
 0 1 0 0.00000000
 0 0 1 0.00000000
       1
 0 0 1 0.00000000
 1 0 0 0.00000000
 0 1 0 0.00000000
       2
 0 1 0 0.00000000
 0 0 1 0.00000000
 1 0 0 0.00000000
       3
 0-1 0 0.00000000
-1 0 0 0.00000000
 0 0-1 0.00000000
       4
-1 0 0 0.00000000
 0 0-1 0.00000000
 0-1 0 0.00000000
       5
 0 0-1 0.00000000
 0-1 0 0.00000000
-1 0 0 0.00000000
       6
-1 0 0 0.00000000
 0-1 0 0.00000000
 0 0-1 0.00000000
       7
 0 0-1 0.00000000
-1 0 0 0.00000000
 0-1 0 0.00000000
       8
 0-1 0 0.00000000
 0 0-1 0.00000000
-1 0 0 0.00000000
       9
 0 1 0 0.00000000
 1 0 0 0.00000000
 0 0 1 0.00000000
      10
 1 0 0 0.00000000
 0 0 1 0.00000000
 0 1 0 0.00000000
      11
 0 0 1 0.00000000
 0 1 0 0.00000000
 1 0 0 0.00000000
      12