# 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:  PTi3

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/AB3_tP32_86_g_3g-001

# Last updated on 2024/08/01

data_P8Ti24
_pd_phase_name P8Ti24
_cell_length_a  9.9979993330
_cell_length_b  9.9979993330
_cell_length_c  4.9979996666
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'P4_{2}/n'
_symmetry_Int_Tables_Number  86
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,x+1/2,z+1/2
  4  y+1/2,-x,z+1/2
  5  -x,-y,-z
  6  x+1/2,y+1/2,-z
  7  y,-x+1/2,-z+1/2
  8  -y+1/2,x,-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
P1 1.0000000000 0.0439000000 0.2081200000 0.5354000000  Biso 1.0 P 8 g
Ti2 1.0000000000 0.1100900000 0.2215100000 0.0295000000  Biso 1.0 Ti 8 g
Ti3 1.0000000000 0.1427500000 0.6661300000 0.7153000000  Biso 1.0 Ti 8 g
Ti4 1.0000000000 0.5334200000 0.0695700000 0.7593000000  Biso 1.0 Ti 8 g
