# 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:  H3PZr3

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A4BC3_tP64_133_2k_h_i2j-001

# Last updated on 2024/08/02

data_D32P8Zr24
_pd_phase_name D32P8Zr24
_cell_length_a  11.1800000000
_cell_length_b  11.1800000000
_cell_length_c  5.4297000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'P4_{2}/nbc'
_symmetry_Int_Tables_Number  133
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x+1/2,-y+1/2,z
  3  -y+1/2,x,z+1/2
  4  y,-x+1/2,z+1/2
  5  -x+1/2,y,-z
  6  x,-y+1/2,-z
  7  y,x,-z+1/2
  8  -y+1/2,-x+1/2,-z+1/2
  9  -x,-y,-z
  10  x+1/2,y+1/2,-z
  11  y+1/2,-x,-z+1/2
  12  -y,x+1/2,-z+1/2
  13  x+1/2,-y,z
  14  -x,y+1/2,z
  15  -y,-x,z+1/2
  16  y+1/2,x+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
 _atom_site_symmetry_multiplicity
 _atom_site_Wyckoff_label
P3 1.0000000000 0.5451000000 0.2500000000 0.0000000000  Biso 1.0 P 8 h
Zr4 1.0000000000 0.6108000000 0.2500000000 0.5000000000  Biso 1.0 Zr 8 i
Zr5 1.0000000000 0.6555000000 0.6555000000 0.2500000000  Biso 1.0 Zr 8 j
Zr6 1.0000000000 0.0560000000 0.0560000000 0.2500000000  Biso 1.0 Zr 8 j
D1 1.0000000000 0.9995000000 0.1050000000 0.5823000000  Biso 1.0 D 16 k
D2 1.0000000000 0.1813000000 0.1749000000 0.1338000000  Biso 1.0 D 16 k
