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

# CRYSTAL DATA
# obtained from
# http://staff.aist.go.jp/nomura-k/japanese/itscgallary.htm
# Reference: M. Yashima, T. Hirose, S. Katano, Y. Suzuki, M. Kakihana,
# and M. Yoshimura, Physical Review B - Condensed Matter and Materials
# Physics, 51, 8018 (1995).

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

_pd_phase_name                         'ZrO2'
_cell_length_a                         5.1501(2)
_cell_length_b                         5.2077(2)
_cell_length_c                         5.3171(2)
_cell_angle_alpha                      90
_cell_angle_beta                       99.224(2)
_cell_angle_gamma                      90
_symmetry_space_group_name_H-M         'P 21/c  '
_symmetry_Int_Tables_number            14

loop_
_symmetry_equiv_pos_as_xyz
   'x, y, z'
   '-x, -y, -z'
   '-x, y+1/2, -z+1/2'
   'x, -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_thermal_displace_type
   _atom_site_B_iso_or_equiv
   _atom_site_type_symbol
   Zr       1    0.2746(3)    0.0407(3)    0.2078(2)   Biso 0.313   Zr
   O1       1    0.0705(3)    0.3327(3)    0.3447(3)   Biso 0.328   O
   O2       1    0.4499(3)    0.7588(3)    0.4793(3)   Biso 0.151   O