data_*-SVY

#**************************************************************************
#
# CIF taken from the IZA-SC Database of Zeolite Structures
# Ch. Baerlocher and L.B. McCusker
# Database of Zeolite Structures: http://www.iza-structure.org/databases/ 
#
# The atom coordinates and the cell parameters were optimized with DLS76
# assuming a pure SiO2 composition.
#
#**************************************************************************

_cell_length_a    14.40474
_cell_length_b    14.40474
_cell_length_c    50.35448
_cell_angle_alpha   90.00000
_cell_angle_beta    90.00000
_cell_angle_gamma  120.00000
_cell_volume 9048.516

_symmetry_space_group_name_H-M 'P63MC'
_symmetry_Int_Tables_number         186
_symmetry_cell_setting             hexagonal

loop_
  _symmetry_equiv_pos_as_xyz
X,Y,Z
-Y,X-Y,Z
-X+Y,-X,Z
-Y,-X,Z
X,X-Y,Z
-X+Y,Y,Z
-X,-Y,Z+1/2
Y,-X+Y,Z+1/2
X-Y,X,Z+1/2
Y,X,Z+1/2
-X,-X+Y,Z+1/2
X-Y,-Y,Z+1/2

loop_
  _atom_site_label
  _atom_site_type_symbol
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
Si1   Si  0.72591   0.66661   0.91945 
Si2   Si  0.27343   0.33289   0.08017 
Si3   Si  0.94064   0.27405   0.85562 
Si4   Si  0.05958   0.72645   0.14403 
Si5   Si  0.09852   0.90148   0.93118 
Si6   Si  0.90178   0.09822   0.06834 
Si7   Si  0.86764   0.43382   0.56810 
Si8   Si  0.13630   0.56815   0.43124 
Si9   Si  0.12345   0.87655   0.82746 
Si10  Si  0.87663   0.12337   0.17220 
Si11  Si  0.54316   0.45684   0.82739 
Si12  Si  0.45701   0.54299   0.17185 
Si13  Si  0.45991   0.54009   0.77998 
Si14  Si  0.53992   0.46008   0.21934 
Si15  Si  0.79316   0.20684   0.28008 
Si16  Si  0.20696   0.79304   0.71949 
Si17  Si  0.33333   0.66667   0.46779 
Si18  Si  0.33333   0.66667   0.10391 
Si19  Si  0.66667   0.33333   0.89475 
Si20  Si  0.66667   0.33333   0.83089 
Si21  Si  0.33333   0.66667   0.16777 
Si22  Si  0.00000   0.00000   0.96775 
Si23  Si  0.00000   0.00000   0.03162 
Si24  Si  0.00000   0.00000   0.89470 
Si25  Si  0.00000   0.00000   0.10498 
Si26  Si  0.00000   0.00000   0.83084 
Si27  Si  0.00000   0.00000   0.16884 
O1    O   0.87818   0.93909   0.95717 
O2    O   0.00000   0.00000   0.99969 
O3    O   0.12170   0.06085   0.04227 
O4    O   0.60574   0.21148   0.95723 
O5    O   0.33333   0.66667   0.49976 
O6    O   0.39908   0.79816   0.04116 
O7    O   0.04365   0.77283   0.93078 
O8    O   0.06096   0.93904   0.90517 
O9    O   0.95672   0.22683   0.06872 
O10   O   0.93910   0.06090   0.09443 
O11   O   0.94120   0.56238   0.56920 
O12   O   0.78842   0.39421   0.59334 
O13   O   0.06251   0.43949   0.43085 
O14   O   0.21142   0.60571   0.40523 
O15   O   0.83333   0.66666   0.92834 
O16   O   0.71983   0.66641   0.88754 
O17   O   0.16771   0.33542   0.07090 
O18   O   0.27759   0.33196   0.11209 
O19   O   0.00000   0.00000   0.86277 
O20   O   0.00000   0.00000   0.13691 
O21   O   0.66667   0.33333   0.86282 
O22   O   0.33333   0.66667   0.13585 
O23   O   0.87864   0.93932   0.82004 
O24   O   0.12128   0.06064   0.17969 
O25   O   0.60599   0.21198   0.82009 
O26   O   0.39396   0.78792   0.17866 
O27   O   0.83324   0.16676   0.84668 
O28   O   0.04521   0.27363   0.84449 
O29   O   0.94063   0.37871   0.84440 
O30   O   0.16708   0.83292   0.15332 
O31   O   0.95496   0.72674   0.15516 
O32   O   0.05841   0.62074   0.15487 
O33   O   0.15648   0.84352   0.80002 
O34   O   0.84348   0.15652   0.19960 
O35   O   0.51030   0.48970   0.79990 
O36   O   0.48942   0.51058   0.19948 
O37   O   0.48046   0.51954   0.74967 
O38   O   0.51519   0.66659   0.78565 
O39   O   0.66652   0.51522   0.21380 
O40   O   0.81370   0.18630   0.24977 
