# 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:  Ti3Al2N2

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A2B4C5_hP22_186_ab_4b_a4b-001 

# Last updated on 2025/01/17

data_Ti3Al2N2
_pd_phase_name Ti3Al2N2
_cell_length_a  2.9875000000
_cell_length_b  2.9875000000
_cell_length_c  23.3500000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  120.0000000000
_symmetry_space_group_name_H-M  'P6_{3}mc'
_symmetry_Int_Tables_Number  186
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -y,x-y,z
  3  -x+y,-x,z
  4  -x,-y,z+1/2
  5  y,-x+y,z+1/2
  6  x-y,x,z+1/2
  7  -y,-x,z
  8  -x+y,y,z
  9  x,x-y,z
  10  y,x,z+1/2
  11  x-y,-y,z+1/2
  12  -x,-x+y,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
Al1  1.0000000000 0.0000000000 0.0000000000 0.1500000000  Biso 1.0 Al 2 a
Ti2  1.0000000000 0.0000000000 0.0000000000 0.3500000000  Biso 1.0 Ti 2 a
Al3  1.0000000000 0.3333333333 0.6666666667 0.2500000000  Biso 1.0 Al 2 b
N4   0.9000000000 0.3333333333 0.6666666667 0.6000000000  Biso 1.0 N  2 b
N5   0.9000000000 0.3333333333 0.6666666667 0.9000000000  Biso 1.0 N  2 b
N6   0.1000000000 0.3333333333 0.6666666667 0.1000000000  Biso 1.0 N  2 b
N7   0.1000000000 0.3333333333 0.6666666667 0.4000000000  Biso 1.0 N  2 b
Ti8  0.9000000000 0.3333333333 0.6666666667 0.0500000000  Biso 1.0 Ti 2 b
Ti9  0.9000000000 0.3333333333 0.6666666667 0.4500000000  Biso 1.0 Ti 2 b
Ti10 0.1000000000 0.3333333333 0.6666666667 0.5500000000  Biso 1.0 Ti 2 b
Ti11 0.1000000000 0.3333333333 0.6666666667 0.9500000000  Biso 1.0 Ti 2 b
