# 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:  Cl8Na2Ti3

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A8B2C3_hR13_160_2a2b_2a_b-001

# Last updated on 2024/08/01

data_Cl24Na6Ti9
_pd_phase_name Cl24Na6Ti9
_cell_length_a  6.9739000000
_cell_length_b  6.9739000000
_cell_length_c  20.1851000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  120.0000000000
_symmetry_space_group_name_H-M  'R3m'
_symmetry_Int_Tables_Number  160
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  -y,-x,z
  5  -x+y,y,z
  6  x,x-y,z
  7  x+2/3,y+1/3,z+1/3
  8  -y+2/3,x-y+1/3,z+1/3
  9  -x+y+2/3,-x+1/3,z+1/3
  10  -y+2/3,-x+1/3,z+1/3
  11  -x+y+2/3,y+1/3,z+1/3
  12  x+2/3,x-y+1/3,z+1/3
  13  x+1/3,y+2/3,z+2/3
  14  -y+1/3,x-y+2/3,z+2/3
  15  -x+y+1/3,-x+2/3,z+2/3
  16  -y+1/3,-x+2/3,z+2/3
  17  -x+y+1/3,y+2/3,z+2/3
  18  x+1/3,x-y+2/3,z+2/3
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
Cl1 1.0000000000 -0.0000000000 0.0000000000 0.5824000000  Biso 1.0 Cl 3 a
Cl2 1.0000000000 -0.0000000000 -0.0000000000 0.3959000000  Biso 1.0 Cl 3 a
Na5 1.0000000000 -0.0000000000 -0.0000000000 0.8400000000  Biso 1.0 Na 3 a
Na6 1.0000000000 -0.0000000000 -0.0000000000 0.1703000000  Biso 1.0 Na 3 a
Cl3 1.0000000000 0.8304333333 0.1695666667 0.0730666667  Biso 1.0 Cl 9 b
Cl4 1.0000000000 0.8364000000 0.1636000000 0.2609000000  Biso 1.0 Cl 9 b
Ti7 1.0000000000 0.5199000000 0.4801000000 -0.0000000000  Biso 1.0 Ti 9 b
