XRD 12 ID = 10019
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#======================================================================
# CRYSTAL DATA
#----------------------------------------------------------------------
data_VESTA_phase_1
_pd_phase_name ''
_cell_length_a 14.41857
_cell_length_b 14.41857
_cell_length_c 18.21569
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_symmetry_space_group_name_H-M 'P -4 21 c'
_symmetry_Int_Tables_number 114
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-y+1/2, -x+1/2, z+1/2'
'y+1/2, x+1/2, z+1/2'
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_B_iso_or_equiv
_atom_site_type_symbol
Al1 1.0 0.262490 0.394090 0.448610 Biso 0.475161 Al
Al2 1.0 0.122990 0.099220 0.424580 Biso 0.475161 Al
Al3 1.0 0.243900 0.270310 0.161070 Biso 0.475161 Al
Al4 1.0 0.363880 0.111300 0.426800 Biso 0.475161 Al
P1 1.0 0.400260 0.392540 0.092910 Biso 0.475161 P
P2 1.0 0.244610 0.245680 0.336310 Biso 0.475161 P
P3 1.0 0.233740 0.110140 0.045800 Biso 0.475161 P
P4 1.0 0.093970 0.384770 0.077230 Biso 0.475161 P
O1 1.0 0.332590 0.115840 0.014860 Biso 1.333184 O
O2 1.0 0.348490 0.318600 0.138970 Biso 1.333184 O
O3 1.0 0.226300 0.168710 0.114690 Biso 1.333184 O
O4 1.0 0.334300 0.199430 0.362340 Biso 1.333184 O
O5 1.0 0.244520 0.075420 0.449220 Biso 1.333184 O
O6 1.0 0.114940 0.332130 0.005590 Biso 1.333184 O
O7 1.0 0.160890 0.190010 0.366160 Biso 1.333184 O
O8 1.0 0.238030 0.345270 0.364840 Biso 1.333184 O
O9 1.0 0.156070 0.347430 0.139340 Biso 1.333184 O
O10 1.0 0.163410 0.144550 -0.012250 Biso 1.333184 O
O11 1.0 0.115430 0.133530 0.513050 Biso 1.333184 O
O12 1.0 0.010800 0.122760 0.623030 Biso 1.333184 O
O13 1.0 0.008260 0.626820 0.098700 Biso 1.333184 O
O14 1.0 0.116520 0.488400 0.065090 Biso 1.333184 O
O15 1.0 0.208800 0.008730 0.064410 Biso 1.333184 O
O16 1.0 0.005150 0.128080 0.401600 Biso 1.333184 O
O17 1.0 0.240410 0.246800 0.253190 Biso 1.333026 O
N26 0.7485 0.390430 0.522860 0.685590 Biso 6.316536 N
C27 0.7485 0.449480 0.492460 0.745300 Biso 6.316536 C
C28 0.7485 0.546310 0.531320 0.737530 Biso 6.316536 C
C29 0.7485 0.342100 0.445080 0.650960 Biso 6.316536 C
C30 0.7485 0.407540 0.401940 0.594280 Biso 6.316536 C
N31 0.7838 0.458030 -0.054990 0.692470 Biso 6.316536 N
C32 0.7838 0.433150 0.004590 0.755000 Biso 6.316536 C
C33 0.7838 0.327580 0.024330 0.752540 Biso 6.316536 C
C34 0.7838 0.417810 -0.027210 0.621430 Biso 6.316536 C
C35 0.7838 0.365320 0.062670 0.631250 Biso 6.316536 C