# 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:  Ta5Ti11

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A5B11_mP16_6_2abc_2a3b3c-001

# Last updated on 2024/08/01

data_Ta5Ti11
_pd_phase_name Ta5Ti11
_cell_length_a  6.5421326204
_cell_length_b  6.5421326204
_cell_length_c  6.5421326204
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'Pm'
_symmetry_Int_Tables_Number  6
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  x,-y,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
Ta1 1.0000000000 -0.0000000000 0.0000000000 0.5000000000  Biso 1.0 Ta 1 a
Ta2 1.0000000000 0.5000000000 0.0000000000 0.5000000000  Biso 1.0 Ta 1 a
Ti5 1.0000000000 0.0000000000 0.0000000000 0.0000000000  Biso 1.0 Ti 1 a
Ti6 1.0000000000 0.5000000000 0.0000000000 0.0000000000  Biso 1.0 Ti 1 a
Ta3 1.0000000000 0.5000000000 0.5000000000 -0.0000000000  Biso 1.0 Ta 1 b
Ti7 1.0000000000 -0.0000000000 0.5000000000 -0.0000000000  Biso 1.0 Ti 1 b
Ti8 1.0000000000 -0.0000000000 0.5000000000 0.5000000000  Biso 1.0 Ti 1 b
Ti9 1.0000000000 0.5000000000 0.5000000000 0.5000000000  Biso 1.0 Ti 1 b
Ta4 1.0000000000 0.7500000000 0.2500000000 0.2500000000  Biso 1.0 Ta 2 c
Ti10 1.0000000000 0.7500000000 0.2500000000 0.7500000000  Biso 1.0 Ti 2 c
Ti11 1.0000000000 0.2500000000 0.2500000000 0.7500000000  Biso 1.0 Ti 2 c
Ti12 1.0000000000 0.2500000000 0.2500000000 0.2500000000  Biso 1.0 Ti 2 c
