#======================================================================

# CRYSTAL DATA

#----------------------------------------------------------------------

data_VESTA_phase_1


_pd_phase_name                         'PST-30'
_cell_length_a                         7.13478(9)
_cell_length_b                         9.12072(15)
_cell_length_c                         9.10508(15)
_cell_angle_alpha                      84.2765(20)
_cell_angle_beta                       83.3486(15)
_cell_angle_gamma                      87.8348(20)
_symmetry_space_group_name_H-M         'P -1'
_symmetry_Int_Tables_number            2

loop_
_symmetry_equiv_pos_as_xyz
   'x, y, z'
   '-x, -y, -z'

loop_
   _atom_site_label
   _atom_site_occupancy
   _atom_site_fract_x
   _atom_site_fract_y
   _atom_site_fract_z
   _atom_site_adp_type
   _atom_site_U_iso_or_equiv
   _atom_site_type_symbol
	Si1		1.0 	    0.65023(32)	0.34624(26)	0.15051(26)	Uiso	0.02287(24)	Si
	Si2		1.0 	    0.23937(32)	0.39134(26)	0.09030(25)	Uiso	0.02287(24)	Si
	Si3		1.0 	    0.03884(33)	0.82540(25)	0.01528(26)	Uiso	0.02287(24)	Si
	Si4		1.0 	    0.04670(32)	0.62107(26)	0.30260(26)	Uiso	0.02287(24)	Si
	Si5		1.0 	    0.28944(31)	0.55219(26)	0.55131(26)	Uiso	0.02287(24)	Si
	O1		1.0 	    0.7101(4)	0.34385(23)	0.31574(15)	Uiso	0.0332(7)	O
	O2		1.0 	    0.7072(4)	0.50213(18)	0.05898(20)	Uiso	0.0332(7)	O
	O3		1.0 	    0.75804(24)	0.21370(20)	0.06917(24)	Uiso	0.0332(7)	O
	O4		1.0 	    0.11378(33)	0.48311(18)	0.20981(20)	Uiso	0.0332(7)	O
	O5		1.0 	    0.12168(23)	0.25506(18)	0.05418(24)	Uiso	0.0332(7)	O
	O6		1.0 	    0.0338(4)	0.76739(21)	0.18951(17)	Uiso	0.0332(7)	O
	O7		1.0 	    0.15930(22)	0.41149(21)	0.60866(27)	Uiso	0.0332(7)	O
	O8		1.0 	    0.19695(25)	0.64318(26)	0.41580(17)	Uiso	0.0332(7)	O
	O9		1.0 	    0.42716(19)	0.32847(29)	0.15841(27)	Uiso	0.0332(7)	O
	O10		1.0 	    0.0	        0.0         0.0        	Uiso	0.0332(7)	O
	O11		1.0      	0.5	        0.5	        0.5     	Uiso	0.0332(7)	O
	Ow1		0.572(8)	0.4763(23)	0.9257(21)	0.2286(18)	Uiso	0.08	    O
	Ow2		0.416(7)	0.0894(32)	0.0481(30)	0.4235(26)	Uiso	0.08     	O
	Ow3		0.554(7)	0.3467(21)	1.0010(22)	0.5332(21)	Uiso	0.08    	O
