# 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:  OTi3

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/AB3_hP24_149_acgi_3l-001

# Last updated on 2024/08/01

data_O6Ti18
_pd_phase_name O6Ti18
_cell_length_a  5.1418000000
_cell_length_b  5.1418000000
_cell_length_c  14.3080000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  120.0000000000
_symmetry_space_group_name_H-M  'P312'
_symmetry_Int_Tables_Number  149
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
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
O1 1.0000000000 0.0000000000 0.0000000000 0.0000000000  Biso 1.0 O 1 a
O2 1.0000000000 0.3333300000 0.6666700000 0.0000000000  Biso 1.0 O 1 c
O3 1.0000000000 0.0000000000 0.0000000000 0.3333300000  Biso 1.0 O 2 g
O4 1.0000000000 0.6666700000 0.3333300000 0.3333300000  Biso 1.0 O 2 i
Ti5 1.0000000000 0.0000000000 0.3333300000 0.4210000000  Biso 1.0 Ti 6 l
Ti6 1.0000000000 0.3333300000 0.3333300000 0.2460000000  Biso 1.0 Ti 6 l
Ti7 1.0000000000 0.0000000000 0.3333300000 0.0880000000  Biso 1.0 Ti 6 l
