Database of Zeolite Structures
 
Framework Type TOL
Powder Diffraction Pattern for Tounkite-like mineral
Input Parameters
  Wavelength:  or
  2θ range:
  Step size:
  Polarization factor:
  Background:
  Reference peak is
    peak closest to °2θ
    reflection (hkl)
       scaled to
  Intensity axis:
     
Peak shape
  Pseudo-Voigt: (1-n)Gaussian + n Lorentzian
  FWHM = sqrt (U + V tan θ + W tan2θ)
  Mixing parameter (n): %
  Peak range: FWHM
  Peak width:
       set UVW at: U =   V =   W =
       Calculate UVW such that FWHM =
    FWHM =
       FWHM =
   
Select Output
 
List hkl and intensity
List powder pattern
plot powder pattern
Crystal Data
  Space group: P 3   (# 164)   
  Cell parameters: a = 12.757 Å b = 12.757Å c = 32.211 Å
    α = 90° β = 90° γ = 120 °
  Refinement: X-ray single crystal refinement, Rw = 0.035
  Reference: Rozenberg, K.A., Sapozhnikov, A.N., Rastsvetaeva, R.K., Bolotina, N.B. and Kashaev, A.A.
Crystallogr. Reports, 4, 635-642 (2004)
  Atomic Coordinates:          
   
Atom
Form Factor
x
y
z
PP
B(iso)
   
  Si1
Si
0.257 0.0019 0 1 0.4
  Si2
Si
0.9245 0.5856 0.084 1 0.5
  Si3
Si
0.0036 0.2553 0.1659 1 0.4
  Si4
Si
0.9249 0.5854 0.2477 1 0.5
  Si5
Si
0.0003 0.2543 0.3318 1 0.7
  Si6
Si
0.3409 0.4152 0.4156 1 0.7
  Si7
Si
0.2552 0.0039 0.4975 1 0.5
  Si8
Si
0.339 0.414 0.5803 1 0.6
  Si9
Si
0.2532 -0.0024 0.6642 1 0.7
  Si10
Si
0.9249 0.5866 0.7477 1 0.9
  Si11
Si
0.2534 0.0001 0.8319 1 0.7
  Si12
Si
0.587 0.9236 0.9165 1 0.8
  Al1
Al
0.7405 -0.0005 -0.0014 1 0.86
  Al2
Al
0.4026 0.0779 0.0838 1 0.53
  Al3
Al
0.2627 0.2601 0.165 1 0.71
  Al4
Al
0.4025 0.078 0.2476 1 0.43
  Al5
Al
0.2597 0.2599 0.3319 1 0.65
  Al6
Al
0.0772 0.402 0.4154 1 0.75
  Al7
Al
0.0033 0.7405 0.4982 1 0.7
  Al8
Al
0.0773 0.4021 0.5805 1 0.69
  Al9
Al
0.7423 0.0005 0.6661 1 1.05
  Al10
Al
0.402 0.0767 0.7483 1 0.74
  Al11
Al
0.7399 0.0005 0.8319 1 0.58
  Al12
Al
0.0786 0.403 0.916 1 0.37
  O1
O
0.1205 0.8817 0.002 1 1.6
  O2
O
0.8903 0.1134 -0.0017 1 1.8
  O3
O
0.3495 0.3463 0.0398 1 1.8
  O4
O
0.673 0.6657 0.0367 1 1.6
  O5
O
0.5501 0.453 0.0857 1 1.7
  O6
O
0.7777 0.2118 0.0855 1 1.4
  O7
O
0.3336 0.3455 0.1206 1 1.4
  O8
O
0.6633 0.6756 0.1237 1 2
  O9
O
0.8841 0.1239 0.1659 1 0.8
  O10
O
0.1154 0.8833 0.167 1 1.3
  O11
O
0.3407 0.3454 0.2076 1 1.4
  O12
O
0.6638 0.671 0.2031 1 1.3
  O13
O
0.5479 0.4521 0.2483 1 1.3
  O14
O
0.7733 0.2039 0.2473 1 1.4
  O15
O
0.3407 0.3418 0.2865 1 1.9
  O16
O
0.6728 0.6744 0.2912 1 1.3
  O17
O
0.8852 0.1194 0.3324 1 1.9
  O18
O
0.1178 0.8872 0.3291 1 1.5
  O19
O
0.3434 0.3482 0.3734 1 1.8
  O20
O
0.665 0.6695 0.3704 1 1.4
  O21
O
0.4511 0.5474 0.4131 1 2
  O22
O
0.2091 0.7696 0.4181 1 0.9
  O23
O
0.348 0.3384 0.4535 1 0.9
  O24
O
0.6744 0.6603 0.4574 1 2
  O25
O
0.1266 0.8875 0.4979 1 1.7
  O26
O
0.8853 0.1151 0.4978 1 1.5
  O27
O
0.3449 0.3354 0.5401 1 1.4
  O28
O
0.6734 0.6631 0.5369 1 1.4
  O29
O
0.4564 0.5476 0.582 1 1.9
  O30
O
0.2153 0.7763 0.5774 1 1.5
  O31
O
0.3441 0.3476 0.6216 1 1.4
  O32
O
0.6681 0.6743 0.6235 1 1.4
  O33
O
0.1163 0.8878 0.6648 1 1.5
  O34
O
0.8844 0.1209 0.6643 1 2
  O35
O
0.3443 0.3451 0.7047 1 2.2
  O36
O
0.6705 0.6772 0.7042 1 1.2
  O37
O
0.5465 0.4578 0.7489 1 2.6
  O38
O
0.7739 0.2146 0.7474 1 1.9
  O39
O
0.3432 0.3412 0.7883 1 1.7
  O40
O
0.6707 0.6664 0.7902 1 2.3
  O41
O
0.1213 0.8869 0.8329 1 1.8
  O42
O
0.8882 0.1196 0.8349 1 1.3
  O43
O
0.342 0.3416 0.8734 1 1.4
  O44
O
0.669 0.6695 0.8698 1 1.8
  O45
O
0.4577 0.5481 0.9196 1 2
  O46
O
0.2108 0.7774 0.9174 1 1.7
  O47
O
0.3432 0.3436 0.9555 1 1.8
  O48
O
0.6761 0.6704 0.9564 1 1
  Ca1
Ca
0 0 0.001 1 1.21
  Ca2
Ca
0 0 0.1667 1 0.81
  Ca3
Ca
0 0 0.3314 1 1.21
  Ca4
Ca
0 0 0.4988 1 0.67
  Ca5
Ca
0 0 0.666 1 1.08
  Ca6
Ca
0 0 0.8331 1 1.15
  Ca7
Ca
0.6667 0.3333 0.0864 1 1.6
  Ca8
Ca
0.6667 0.3333 0.2497 1 1.92
  Ca9
Ca
0.6667 0.3333 0.7489 1 3.17
  Ca10
Ca
0.3333 0.6667 0.4163 1 1.19
  Ca11
Ca
0.3333 0.6667 0.9255 1 1.85
  Ca12
Ca
0.3333 0.6667 0.5778 1 1.63
  Cl1
Cl
0 0 0.0844 1 5.5
  Cl2
Cl
0 0 0.2498 1 6.5
  Cl3
Cl
0.3333 0.6667 0.4976 1 5.4
  Cl4
Cl
0 0 0.4162 1 4.9
  Cl5
Cl
0 0 0.5805 1 5.3
  Cl6
Cl
0.6667 0.3333 0.1711 1 5.8
  Cl7
Cl
0 0 0.7481 1 4.5
  Cl8
Cl
0 0 0.9171 1 4.9
  Na1
Na
0.5056 0.5036 -0.0009 1 2.8
  Na2
Na
0.2181 0.4271 0.0827 0.86 3.84
  Na3
Na
0.169 0.334 0.0767 0.14 3.2
  Na4
Na
0.4783 0.5307 0.1629 1 3.4
  Na5
Na
0.2208 0.4395 0.2458 1 3.6
  Na6
Na
0.5049 0.4996 0.3319 0.65 3.79
  Ca13
Ca
0.5049 0.4996 0.3319 0.35 3.79
  Na7
Na
0.4326 0.218 0.4153 1 2.87
  Na8
Na
0.526 0.4818 0.4964 0.65 3.87
  Ca14
Ca
0.526 0.4818 0.4964 0.35 3.87
  Na9
Na
0.4415 0.2245 0.5789 1 3.53
  Na10
Na
0.4987 0.5099 0.6652 0.65 3.52
  Ca15
Ca
0.4987 0.5099 0.6652 0.35 3.52
  Na11
Na
0.2265 0.446 0.7509 0.48 3.63
  K
K
0.2265 0.446 0.7509 0.32 3.63
  Na12
Na
0.213 0.411 0.7398 0.2 4.5
  Na13
Na
0.504 0.5075 0.8328 1 2.92
  Na14
Na
0.4413 0.2238 0.9156 0.49 3.65
  Ca16
Ca
0.4413 0.2238 0.9156 0.26 3.65
  Na15
Na
0.36 0.186 0.9129 0.25 6.6
  S1
S
0.3333 0.6667 0.0213 1 5.24
  S2
S
0.3333 0.6667 0.1713 1 4
  S3
S
0.6667 0.3333 0.4991 1 2.59
  S4
S
0.6667 0.3333 0.6382 1 3.39
  S5
S
0.6667 0.3333 0.8492 1 3.02
  S6
S
0.3333 0.6667 0.3068 1 3.3
  S7
S
0.3333 0.6667 0.6846 1 3.07
  S8
S
0.3333 0.6667 0.8141 1 2.99
  S9
S
0.6667 0.3333 0.3575 1 2.44
  S10
S
0.6667 0.3333 0.9786 1 2.63
  O49
O
0.22 0.614 0.051 0.7 5.6
  O50
O
0.237 0.615 0.9951 0.3 3.6
  O51
O
0.3333 0.6667 0.062 0.3 6.8
  O52
O
0.235 0.618 0.2023 0.5 7.4
  O53
O
0.3333 0.6667 0.129 0.5 7.9
  O54
O
0.272 0.559 0.155 0.5 8.9
  O55
O
0.3333 0.6667 0.215 0.5 6.8
  O56
O
0.558 0.28 0.4774 0.5 4.6
  O57
O
0.6667 0.3333 0.5443 0.5 6.6
  O58
O
0.5705 0.253 0.5239 0.5 5.4
  O59
O
0.6667 0.3333 0.4544 0.5 6.2
  O60
O
0.6 0.39 0.6313 1 8.3
  O61
O
0.6667 0.3333 0.681 1 6.4
  O62
O
0.627 0.407 0.8701 1 4.7
  O63
O
0.6667 0.3333 0.805 1 6.7
  O64
O
0.212 0.603 0.2885 1 7.6
  O65
O
0.3333 0.6667 0.3471 1 7.5
  O66
O
0.211 0.597 0.6969 1 5.8
  O67
O
0.3333 0.6667 0.647 1 7.2
  O68
O
0.2075 0.592 0.8019 1 7.6
  O69
O
0.3333 0.6667 0.8553 1 8.7
  O70
O
0.609 0.399 0.3669 1 5.7
  O71
O
0.6667 0.3333 0.3166 1 5.8
  O72
O
0.61 0.396 0.9634 1 6.9
  O73
O
0.6667 0.3333 0.0214 1 5