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

# 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