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

# CRYSTAL DATA

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

data_VESTA_phase_1


_chemical_name_common                  'generated by phonopy                  '
_cell_length_a                         6.16184
_cell_length_b                         6.16184
_cell_length_c                         50.71195
_cell_angle_alpha                      90
_cell_angle_beta                       90
_cell_angle_gamma                      120
_symmetry_cell_setting  trigonal
_symmetry_space_group_name_H-M  "R 3"
_space_group_IT_number                 146

loop_
    _space_group_symop_id
    _space_group_symop_operation_xyz
     1  x,y,z
     2  -y,x-y,z
     3  y-x,-x,z
     4  2/3+x,1/3+y,1/3+z
     5  2/3-y,1/3+x-y,1/3+z
     6  2/3+y-x,1/3-x,1/3+z
     7  1/3+x,2/3+y,2/3+z
     8  1/3-y,2/3+x-y,2/3+z
     9  1/3+y-x,2/3-x,2/3+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_B_iso_or_equiv
   _atom_site_type_symbol
   Ba1        1.0    -0.000000     -0.000000      0.000494     Biso  1.000000 Ba
   Ba2        1.0    -0.000000     -0.000000      0.081831     Biso  1.000000 Ba
   Ba3        1.0    -0.000000     -0.000000      0.290490     Biso  1.000000 Ba
   Ba4        1.0     0.333333      0.666667      0.167154     Biso  1.000000 Ba
   Ba5        1.0     0.333333      0.666667      0.248471     Biso  1.000000 Ba
   Ba6        1.0     0.666667      0.333333      0.123928     Biso  1.000000 Ba
   Y1         1.0     0.666667      0.333333      0.046483     Biso  1.000000 Y
   Y2         1.0     0.333333      0.666667      0.098862     Biso  1.000000 Y
   Y3         1.0     0.333333      0.666667      0.035882     Biso  1.000000 Y
   Y4         1.0     0.333333      0.666667      0.316903     Biso  1.000000 Y
   Y5         1.0    -0.000000     -0.000000      0.213135     Biso  1.000000 Y
   Y6         1.0     0.666667      0.333333      0.265542     Biso  1.000000 Y
   Y7         1.0     0.666667      0.333333      0.202569     Biso  1.000000 Y
   Y8         1.0    -0.000000     -0.000000      0.150217     Biso  1.000000 Y
   O1         1.0     0.666923      0.766657      0.124538     Biso  1.000000 O
   O4         1.0     0.568694      0.983153      0.068719     Biso  1.000000 O
   O7         1.0     0.586998      0.569347      0.013934     Biso  1.000000 O
   O10        1.0     0.432910      0.433150      0.291201     Biso  1.000000 O
   O13        1.0     0.350139      0.098155      0.235388     Biso  1.000000 O
   O16        1.0     0.315811      0.236008      0.180589     Biso  1.000000 O
   