# 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:  Ga9O2S13Tl3

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A9B2C13D3_hP27_174_jl_i_ajkl_bcd-001

# Last updated on 2024/08/01

data_Ga9O2S13Tl3
_pd_phase_name Ga9O2S13Tl3
_cell_length_a  9.5980000000
_cell_length_b  9.5980000000
_cell_length_c  7.4330000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  120.0000000000
_symmetry_space_group_name_H-M  'P-6'
_symmetry_Int_Tables_Number  174
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
  5  -y,x-y,-z
  6  -x+y,-x,-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
S4 1.0000000000 0.9999966667 0.0000033333 0.0000000000  Biso 1.0 S 1 a
Tl8 1.0000000000 0.9999966667 0.0000033333 0.5000000000  Biso 1.0 Tl 1 b
Tl9 1.0000000000 0.3333266667 0.6666733333 0.0000000000  Biso 1.0 Tl 1 c
Tl10 1.0000000000 0.3333266667 0.6666733333 0.5000000000  Biso 1.0 Tl 1 d
O3 1.0000000000 0.6666666667 0.3333333333 0.2610000000  Biso 1.0 O 2 i
Ga1 1.0000000000 0.7902266667 0.7402733333 0.0000000000  Biso 1.0 Ga 3 j
S5 1.0000000000 0.3753266667 0.3256733333 0.0000000000  Biso 1.0 S 3 j
S6 1.0000000000 0.3583266667 0.3306733333 0.5000000000  Biso 1.0 S 3 k
Ga2 1.0000000000 0.5274266667 0.4199733333 0.2649000000  Biso 1.0 Ga 6 l
S7 1.0000000000 0.6498266667 0.6897733333 0.2554000000  Biso 1.0 S 6 l
