# AFLOW CIF FILE
# AFLOW.org Repositories
# ANRL - DUKE UNIVERSITY
# Part 1 (2017) doi: 10.1016/j.commatsci.2017.01.017
# Part 2 (2018) doi: 10.1016/j.commatsci.2018.10.043
# Part 3 (2021) doi: 10.1016/j.commatsci.2021.110450
# Part 4 (2024) doi: 10.1016/j.commatsci.2024.112988

# Chemical Composition:  A3BC_tP5_99_ac_b_a-002 O3PbZr `PZT'

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A3BC_tP5_99_ac_b_a-002

# Last updated on 2024/08/01
data_O3Pb1Zr1
_pd_phase_name O3Pb1Zr1
_cell_length_a  4.0460000000
_cell_length_b  4.0460000000
_cell_length_c  4.1394000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'P4mm'
_symmetry_Int_Tables_Number  99
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,-y,z
  3  -y,x,z
  4  y,-x,z
  5  x,-y,z
  6  -x,y,z
  7  -y,-x,z
  8  y,x,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
 _atom_site_symmetry_multiplicity
 _atom_site_Wyckoff_label
O1 1.0000000000 0.0000000000 0.0000000000 0.8973000000  Biso 1.0 O 1 a
Zr4 1.0000000000 -0.0000000000 0.0000000000 0.4517000000  Biso 1.0 Zr 1 a
Pb3 1.0000000000 0.5000000000 0.5000000000 0.0000000000  Biso 1.0 Pb 1 b
O2 1.0000000000 0.5000000000 0.0000000000 0.3785000000  Biso 1.0 O 2 c
