# 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:  Ta3Ti5

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A3B5_oC32_38_abcd_abcef-001

# Last updated on 2024/08/01

data_Ta12Ti20
_pd_phase_name Ta12Ti20
_cell_length_a  6.5421326204
_cell_length_b  9.2519726786
_cell_length_c  9.2519726786
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'Amm2'
_symmetry_Int_Tables_Number  38
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,-y,z
  3  x,-y,z
  4  -x,y,z
  5  x,y+1/2,z+1/2
  6  -x,-y+1/2,z+1/2
  7  x,-y+1/2,z+1/2
  8  -x,y+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
Ta2 1.0000000000 0.0000000000 0.0000000000 -0.0000000000  Biso 1.0 Ta 2 a
Ti6 1.0000000000 0.0000000000 0.0000000000 0.5000000000  Biso 1.0 Ti 2 a
Ta1 1.0000000000 0.5000000000 0.0000000000 0.5000000000  Biso 1.0 Ta 2 b
Ti5 1.0000000000 0.5000000000 0.0000000000 0.0000000000  Biso 1.0 Ti 2 b
Ta3 1.0000000000 0.7500000000 -0.0000000000 0.7500000000  Biso 1.0 Ta 4 c
Ti7 1.0000000000 0.7500000000 -0.0000000000 0.2500000000  Biso 1.0 Ti 4 c
Ta4 1.0000000000 0.0000000000 0.7500000000 0.2500000000  Biso 1.0 Ta 4 d
Ti8 1.0000000000 0.5000000000 0.7500000000 0.2500000000  Biso 1.0 Ti 4 e
Ti9 1.0000000000 0.7500000000 0.7500000000 0.0000000000  Biso 1.0 Ti 8 f
