;
;
; The structures should be submitted in the form given below (see some
; examples at the end of this file). Please, pay attention to the fact
; that *ALL* coordinates of atoms in the unit cell must be given (i.e.
; the coordinates resulted from applying the space group transformations)
; and that the coordinates must be brought into the [0.-1.] range.
; A common mistake is to provide only initial atomic coordinates in the
; structure (i.e. those before applying the space group generator) while
; the whole list is needed (i.e. after applying the space group). That
; would be like providing two atomic positions for Silicon instead of eight.
;
; In order to provide a cross check for the completeness of the structure
; coordinates, please submit the name and number (1-230) of respective space
; group number (like #3=P121, #69=Fmmm,#87=I4/m, #175=P6/m, and etc.)
;
;
;
;
;=======================================================================
;
;           |--------------------------|  |----------------------------|
;           |    Syngony numbers:      |  | Lattice constants required:|
;           |--------------------------|  |----------------------------|
;           |0/1= Cubic                |->| a                          |
;           | 2 = Hexagonal/Trigonal   |->| a, c                       |
;           | 3 = Tetragonal           |->| a, c                       |
;           | 4 = Trigonal/Rhombohedral|->| a, alpha                   |
;           | 5 = Orthorhombic         |->| a, b, c                    |
;           | 6 = Monoclinic           |->| a, b, c, beta              |
;           | 7 = Triclinic            |->| a, b, c, alpha, beta, gamma|
;           | 8 = ** Amorphous **      |->| ** none **                 |
;           |--------------+-----------|  |--------------------------+-|
;       		   |	                                     |
;|-------------------------+-----------------|                       |
;| STRUCTURE OF RECORDS:   |                 |                       |
;|-------------------------+-----------------|                       |
;|[;Comment]               |                 |                       |
;|Structure_code           |                 |                       |
;|;Comment          -------V------           |                       |
;|Nr_of_components, Syngony_number [, rho(*)]|                       |
;|[;Comment]                                 |                       |
;|Lattice_params(1-6) [, Poisson_Ratio(**)]  |skipped for Syngony=8 <+
;|;Comment      		             |
;|Name_of_Element_1 [Debye_mode,par1,par2]   |
;|Nr_of_positions_of_element_1 [, Occupation]|
;|x, y, z -+                                 |
;|.......  +-coords of positions of element-1|skipped for Syngony=8;
;|x, y, z -+                                 |
;|..............................             |
;|[;Comment]      			     |
;|Name_of_Element_N [Debye_mode,par1,par2]   |
;|Nr_of_positions_of_element_N [, Occupation]|
;|x, y, z -+                                 |
;|.......  + coords of positions of element-N|skipped for Syngony=8;
;|x, y, z -+                                 |
;|-------------------------------------------|
; (*)  rho           -- is the material density (gm/cm^3). This parameter
;                       is relevant Syngony_number=8 (amorphous structures)
;                       only.
; (**) Poisson_Ratio -- NOT used by X0h inteslf. It is simply supplied as
;                       a tabular value to calling diffraction programs.
;                       This parameter is relevant for Syngony_number=0/1
;                       (cubic structures) only.
; ----------------------------------------------------------------------

;=====================================================
; Auricupride (Cu3Au) crystal -- structure type: Pm3m, space group #221, (Z=1)
; Source:
; http://www.aue.auc.dk/~stoltze/cryst/221/Cu3Au/main.htm
; http://cst-www.nrl.navy.mil/lattice/struk/l1_2.html
; -----------
#Cu3Au
 2, 0
  3.7493,  0.333
Au
 1
 0.,   0.,   0.
Cu
 3
 0.5,  0.5,  0.0
 0.5,  0.0,  0.5
 0.0,  0.5,  0.5
;
;=====================================================
; Alfa-Quartz [SiO(2)] - symmetry: P3/121, space group #152, (Z=3)
; -------------------------------------------------------
; Hexagonal coords of atoms:
; Si:  (U0,  0, 0)    (-U0,-U0, 1/3)	 (0,   U0, 2/3)
; O:   (X0, Y0, Z0) (Y0-X0,-X0,Z0+1/3) (-Y0,X0-Y0,Z0+2/3)
;   (X0-Y0,-Y0,-Z0)    (Y0, X0,2/3-Z0) (-X0,Y0-X0,1/3-Z0)
;
; Here: X0=0.41303  Y0=0.27068  Z0=0.11651  U0=0.46808
;
; Structure parameters obtained from:
; R.H.D.Nuttall,J.A.Weil - Canadian Journal of Physics,
; vol.59, numb.11, 1981, p.1696-1708,1709-1718.
; -----------
#Quartz
 2, 2
 4.9079,   5.3991
;4.91304,  5.40463  - DABAX data
Si
 3
  0.46808,  0.00000,  0.00000
 -0.46808, -0.46808,  0.33333
  0.00000,  0.46808,  0.66667
O
 6
  0.41303,  0.27068,  0.11651
 -0.14235, -0.41303,  0.44984
 -0.27068,  0.14235,  0.78318
  0.14235, -0.27068, -0.11651
  0.27068,  0.41303,  0.55016
 -0.41303, -0.14235,  0.21682
;
;=====================================================
;                       _
; LiNbO(3) - symmetry: R3c (No 161), (Z=2)
;-----------------------------------------
#LiNbO3
 3, 2
5.14829, 13.8631
Li
  6
   .0000,   .0000,   .2829
   .0000,   .0000,   .7829
   .6667,   .3333,   .6162
   .6667,   .3333,   .1162
   .3333,   .6667,   .9496
   .3333,   .6667,   .4496
Nb
  6
   .0000,   .0000,   .0000
   .0000,   .0000,   .5000
   .6667,   .3333,   .3333
   .6667,   .3333,   .8333
   .3333,   .6667,   .6667
   .3333,   .6667,   .1667
O
 18
   .0492,   .3446,   .0647
   .6554,   .7046,   .0647
   .2954,   .9508,   .0647
   .6554,   .9508,   .5647
   .0492,   .7046,   .5647
   .2954,   .3446,   .5647
   .7159,   .6779,   .3980
   .3221,   .0379,   .3980
   .9621,   .2841,   .3980
   .3221,   .2841,   .8980
   .7159,   .0379,   .8980
   .9621,   .6779,   .8980
   .3825,   .0113,   .7314
   .9887,   .3713,   .7314
   .6287,   .6175,   .7314
   .9887,   .6175,   .7314
   .3825,   .3713,   .2314
   .6287,   .0113,   .2314
;
;=====================================================