Output file:
  xlsx file: D:\tkProg\tkProg.main\tkprog_COE\Cp\SrTiO3-out.xlsx
X-ray source: CuKa1*1+CuKa2*0.5

====== tkcrystal.Print start ======
CIF path = D:\tkProg\tkProg.main\tkprog_COE\Cp\SrTiO3.cif
CrystalName = 'Sr (Ti O3)'
SampleName = 'Strontium Titanate'

Symmetry:
Lattice system: cubic
Lattice axis: cubic
Space group: [P m -3 m]  #221  set 1
  0: x,y,z
  1: z, y, -x
  2: y, x, -z
  3: x, z, -y
  4: z, x, -y
  5: y, z, -x
  6: x, y, -z
  7: z, -y, x
  8: y, -x, z
  9: x, -z, y
  10: z, -x, y
  11: y, -z, x
  12: x, -y, z
  13: -z, y, x
  14: -y, x, z
  15: -x, z, y
  16: -z, x, y
  17: -y, z, x
  18: -x, y, z
  19: -z, -y, -x
  20: -y, -x, -z
  21: -x, -z, -y
  22: -z, -x, -y
  23: -y, -z, -x
  24: -x, -y, -z
  25: -z, -y, x
  26: -y, -x, z
  27: -x, -z, y
  28: -z, -x, y
  29: -y, -z, x
  30: -x, -y, z
  31: -z, y, -x
  32: -y, x, -z
  33: -x, z, -y
  34: -z, x, -y
  35: -y, z, -x
  36: -x, y, -z
  37: z, -y, -x
  38: y, -x, -z
  39: x, -z, -y
  40: z, -x, -y
  41: y, -z, -x
  42: x, -y, -z
  43: z, y, x
  44: y, x, z
  45: x, z, y
  46: z, x, y
  47: y, z, x
  48: x, y, z

Real space:
cell:   3.90500000   3.90500000   3.90500000 A    90.000000  90.000000  90.000000
Metrics gij:
Lattice vectors aij:
Volume: 59.54744262499999 A^3

Reciprocal space:
cell:     0.256082     0.256082     0.256082 A^-1   90.0 90.0 90.0
Metrics Rgij (A):
Lattice vectors Raij (A^-1):
Volume: 0.016793332440781718 A^-3

Properties:
  Chemical composition: SrTiO3
  Sum chemical composition: SrTiO3
  Formula unit: 1.0
  Unit cell weight: 183.4982
  Density: 5.117g/cm3
  Atom density: 8.396666e+22 /cm3

Atom types:
     O ( O) charge= -2.0000  [Z=  8  M=15.9994]
    Sr (Sr) charge=  2.0000  [Z= 38  M=87.6200]
    Ti (Ti) charge=  4.0000  [Z= 22  M=47.8800]

Asymmetric atom sites:
    0:   Sr1: Sr2+ charge= 2.000 ( 0.000,  0.000,  0.000) occ=  1.0000  m=1
    1:   Ti1: Ti4+ charge= 4.000 ( 0.500,  0.500,  0.500) occ=  1.0000  m=1
    2:    O1:  O2- charge=-2.000 ( 0.000,  0.500,  0.500) occ=  1.0000  m=3

Expanded atom sites:
    0:   Sr1: Sr2+ charge= 2.000 ( 0.000,  0.000,  0.000) occ=  1.0000  m=1
    1:   Ti1: Ti4+ charge= 4.000 ( 0.500,  0.500,  0.500) occ=  1.0000  m=1
    2:    O1:  O2- charge=-2.000 ( 0.000,  0.500,  0.500) occ=  1.0000  m=3
    2:    O1:  O2- charge=-2.000 ( 0.500,  0.500, -0.000) occ=  1.0000  m=3
    2:    O1:  O2- charge=-2.000 ( 0.500,  0.000,  0.500) occ=  1.0000  m=3
====== tkcrystal.Print end ======
X-ray source: CuKa1*1+CuKa2*0.5
  Source: CuKa1  Wavelength: 1.54056 angstrom  Intensity: 1.0
  Source: CuKa2  Wavelength: 1.54439 angstrom  Intensity: 0.5
2Theta range:        20 -        60 at      0.02 degree (2001 points)
2Theta range for a peak:       2.4 degree for 121 points
  FWHM of Gaussian functin: 0.2 degree

Diffractions for wl=1.54056: 6 diffractions
h  k  l    m     dhkl     2Theta   Intensity
 1  0  0    6    3.905000 22.752946 18405.0268
 1  1  0   12    2.761252 32.396338 473856.0438
 1  1  1    8    2.254553 39.955517 100073.1218
 2  0  0    6    1.952500 46.470786 194279.0469
 2  1  0   24    1.746369 52.345000 13860.9279
 2  1  1   24    1.594210 57.785763 177784.1319

Calculate specrum for wl=1.54056
 1  0  0    6    3.905000 22.810271 9154.3140
 1  1  0   12    2.761252 32.479104 235623.8384
 1  1  1    8    2.254553 40.059099 49749.2236
 2  0  0    6    1.952500 46.593125 96562.8496
 2  1  0   24    1.746369 52.485054 6888.4084
 2  1  1   24    1.594210 57.943043 88348.3929

Calculate specrum for wl=1.54439

Save to [D:\tkProg\tkProg.main\tkprog_COE\Cp\SrTiO3-out.xlsx]