# 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_mC10_8_ab_a_a-001 O3PbZr `PZT'

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A3BC_mC10_8_ab_a_a-001

# Last updated on 2024/08/01
data_O6Pb2Zr2
_pd_phase_name O6Pb2Zr2
_cell_length_a  5.7220400000
_cell_length_b  5.7095700000
_cell_length_c  7.0897042199
_cell_angle_alpha  90.0000000000
_cell_angle_beta  144.3077702127
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'Cm'
_symmetry_Int_Tables_Number  8
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  x,-y,z
  3  x+1/2,y+1/2,z
  4  x+1/2,-y+1/2,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 0.4521000000 0.0000000000 0.9006000000  Biso 1.0 O 2 a
Pb3 1.0000000000 0.0000000000 0.0000000000 0.0000000000  Biso 1.0 Pb 2 a
Zr4 1.0000000000 0.9722000000 0.0000000000 0.4492000000  Biso 1.0 Zr 2 a
O2 1.0000000000 0.6609000000 0.2434000000 0.3729000000  Biso 1.0 O 4 b
