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

# CRYSTAL DATA

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

data_VESTA_phase_1


_pd_phase_name                         'New structure'
_cell_length_a                         5.29787(62)
_cell_length_b                         6.25321(82)
_cell_length_c                         7.28292(84)
_cell_angle_alpha                      90
_cell_angle_beta                       90
_cell_angle_gamma                      90
_symmetry_space_group_name_H-M         'P b n m'
_symmetry_Int_Tables_number            62

loop_
_symmetry_equiv_pos_as_xyz
   'x, y, z'
   '-x, -y, -z'
   'x+1/2, -y+1/2, -z'
   '-x+1/2, y+1/2, z'
   '-x, -y, z+1/2'
   'x, y, -z+1/2'
   '-x+1/2, y+1/2, -z+1/2'
   'x+1/2, -y+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
   Pr       1.0    0.02663(48)  0.09383(41)  0.250000     Biso  0.741000  Pr
   Cu       1.0    0.500000      0            0           Biso  0.800000  Cu
   O1       1.0    0.6181(42)   0.9670(44)   0.250000     Biso  1.000000  O
   O2       1.0    0.3064(37)   0.3589(25)   0.0531(25)  Biso  1.000000  O
