
data_topas_cif_out
_chemical_name_mineral ??
_cell_length_a 14.30550(17)
_cell_length_b 14.30550(17)
_cell_length_c 12.8455(2)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 2628.79(8)
_symmetry_space_group_name_H-M P4/mmm
loop_
	_symmetry_equiv_pos_as_xyz
	 'x, y, z '
	 '-x, -y, z '
	 '-x, y, -z '
	 '-x, y, z '
	 '-y, -x, -z '
	 '-y, -x, z '
	 '-y, x, -z '
	 '-y, x, z '
	 'y, -x, -z '
	 'y, -x, z '
	 'y, x, -z '
	 'y, x, z '
	 'x, -y, -z '
	 'x, -y, z '
	 'x, y, -z '
	 '-x, -y, -z '
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Si1 Si  16 0.8964(3) 0.6103(2) 0.3796(2) 0.480(8) 3.45(7)
Si1 Ge  16 0.8964(3) 0.6103(2) 0.3796(2) 0.520(8) 2.76(5)
Si2 Si   4 0.6121(6) 0.6121(6) 0.5 0.838(10) 3.45(7)
Si2 Ge   4 0.6121(6) 0.6121(6) 0.5 0.162(10) 2.76(5)
Si3 Si   8 0.6111(3) 0.6111(3) 0.1200(3) 0.405(10) 3.45(7)
Si3 Ge   8 0.6111(3) 0.6111(3) 0.1200(3) 0.595(10) 2.76(5)
Si4 Si   8 0.7160(3) 0.7160(3) 0.3068(5) 0.650(11) 3.45(7)
Si4 Ge   8 0.7160(3) 0.7160(3) 0.3068(5) 0.350(11) 2.76(5)
O2 O  16 0.8290(9) 0.6904(9) 0.3190(9) 1 5.18(10)
O5 O   8 0.6788(8) 0.6788(8) 0.1941(17) 1 5.18(10)
O6 O   8 0.3429(9) 0.3429(9) 0.3953(17) 1 5.18(10)
O8 O   8 0.8599(11) 0.5 0.3719(14) 1 5.18(10)
O9 O   8 0.6486(11) 0.9137(13) 0.5 1 5.18(10)
O4 O   8 0.5 0.6397(10) 0.1466(13) 1 5.18(10)
O7 O   8 0 0.6058(11) 0.3203(14) 1 5.18(10)
O3 O   4 0.6439(12) 0.6439(12) 0 1 5.18(10)
O1 O   4 0.3699(17) 0.5 0.5 1 5.18(10)
F1 F   1 0.5 0.5 0 1 4.3(6)
F2 F   2 0.5 0 0.5 1 4.3(6)
C1 C  16 0.670(3) 1.0432(10) 0.987(2) 0.1726(12) 4.3(8)
C2 C  16 0.7111(17) 0.9629(12) 0.9423(17) 0.1726(12) 4.3(8)
C3 C  16 0.8027(17) 0.970(2) 0.900(2) 0.1726(12) 4.3(8)
C4 C  16 0.849(3) 1.057(3) 0.901(3) 0.1726(12) 4.3(8)
C5 C  16 0.806(4) 1.136(2) 0.944(3) 0.1726(12) 4.3(8)
C6 C  16 0.717(4) 1.1287(12) 0.988(3) 0.1726(12) 4.3(8)
C7 C  16 0.6592(11) 0.8700(10) 0.9410(14) 0.1726(12) 4.3(8)
C8 C  16 0.8547(12) 0.888(3) 0.853(2) 0.1726(12) 4.3(8)
N9 N  16 0.5608(11) 0.8783(18) 0.9708(16) 0.1726(12) 4.3(8)
N10 N  16 0.8646(16) 0.900(4) 0.741(2) 0.1726(12) 4.3(8)
C11 C  16 0.4869(11) 0.886(5) 0.9060(19) 0.1726(12) 4.3(8)
C12 C  16 0.4066(11) 0.889(4) 0.965(2) 0.1726(12) 4.3(8)
N13 N  16 0.4314(14) 0.882(5) 1.066(2) 0.1726(12) 4.3(8)
C14 C  16 0.5252(14) 0.875(5) 1.0679(18) 0.1726(12) 4.3(8)
C15 C  16 0.939(2) 0.878(5) 0.682(3) 0.1726(12) 4.3(8)
N16 N  16 0.924(2) 0.899(5) 0.581(2) 0.1726(12) 4.3(8)
C17 C  16 0.837(2) 0.935(4) 0.576(2) 0.1726(12) 4.3(8)
C18 C  16 0.800(2) 0.936(4) 0.6749(19) 0.1726(12) 4.3(8)
C19 C  16 0.3694(18) 0.881(8) 1.156(3) 0.1726(12) 4.3(8)
C20 C  16 0.989(3) 0.885(7) 0.495(3) 0.1726(12) 4.3(8)
H21 H  16 0.602(3) 1.0408(15) 1.023(2) 0.1726(12) 4.3(8)
H22 H  16 0.918(3) 1.064(4) 0.868(3) 0.1726(12) 4.3(8)
H23 H  16 0.842(5) 1.202(3) 0.944(3) 0.1726(12) 4.3(8)
H24 H  16 0.685(5) 1.1896(11) 1.022(3) 0.1726(12) 4.3(8)
H25 H  16 0.6953(13) 0.8211(11) 0.9949(15) 0.1726(12) 4.3(8)
H26 H  16 0.6618(13) 0.8395(11) 0.8616(14) 0.1726(12) 4.3(8)
H27 H  16 0.8204(14) 0.820(3) 0.8687(19) 0.1726(12) 4.3(8)
H28 H  16 0.9249(11) 0.884(4) 0.890(2) 0.1726(12) 4.3(8)
H29 H  16 0.4912(15) 0.889(8) 0.8220(19) 0.1726(12) 4.3(8)
H30 H  16 0.3356(12) 0.895(7) 0.937(3) 0.1726(12) 4.3(8)
H31 H  16 0.5667(18) 0.868(8) 1.1380(17) 0.1726(12) 4.3(8)
H32 H  16 1.003(2) 0.848(7) 0.712(3) 0.1726(12) 4.3(8)
H33 H  16 0.804(3) 0.958(5) 0.505(2) 0.1726(12) 4.3(8)
H34 H  16 0.732(3) 0.961(4) 0.6971(18) 0.1726(12) 4.3(8)
H35 H  16 0.397(16) 0.83(3) 1.216(14) 0.1726(12) 4.3(8)
H36 H  16 0.298(8) 0.86(3) 1.134(8) 0.1726(12) 4.3(8)
H37 H  16 0.36(2) 0.953(11) 1.19(2) 0.1726(12) 4.3(8)
H38 H  16 0.985(18) 0.946(13) 0.442(15) 0.1726(12) 4.3(8)
H39 H  16 0.969(15) 0.821(15) 0.451(16) 0.1726(12) 4.3(8)
H40 H  16 1.061(4) 0.88(3) 0.524(4) 0.1726(12) 4.3(8)