# 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:  STl2 carlinite

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/AB2_hR27_146_3a2b_6b-001

# Last updated on 2024/08/01

data_S27Tl54
_pd_phase_name S27Tl54
_cell_length_a  12.1500000000
_cell_length_b  12.1500000000
_cell_length_c  18.1900000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  120.0000000000
_symmetry_space_group_name_H-M  'R3'
_symmetry_Int_Tables_Number  146
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+2/3,y+1/3,z+1/3
  5  -y+2/3,x-y+1/3,z+1/3
  6  -x+y+2/3,-x+1/3,z+1/3
  7  x+1/3,y+2/3,z+2/3
  8  -y+1/3,x-y+2/3,z+2/3
  9  -x+y+1/3,-x+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
S1 1.0000000000 0.0000000000 -0.0000000000 0.0365000000  Biso 1.0 S 3 a
S2 1.0000000000 0.0000000000 0.0000000000 0.3078300000  Biso 1.0 S 3 a
S3 1.0000000000 0.0000000000 0.0000000000 0.6405700000  Biso 1.0 S 3 a
S4 1.0000000000 0.6691666667 0.9963333333 0.3602333333  Biso 1.0 S 9 b
S5 1.0000000000 0.3325333333 0.9900666667 0.6466666667  Biso 1.0 S 9 b
Tl10 1.0000000000 0.2065666667 0.0821333333 0.4179333333  Biso 1.0 Tl 9 b
Tl11 1.0000000000 0.2045333333 0.0790666667 0.7516666667  Biso 1.0 Tl 9 b
Tl6 1.0000000000 0.4590333333 0.8696666667 0.5885666667  Biso 1.0 Tl 9 b
Tl7 1.0000000000 0.8018333333 0.5731666667 0.5697666667  Biso 1.0 Tl 9 b
Tl8 1.0000000000 0.1398333333 0.2385666667 0.5674666667  Biso 1.0 Tl 9 b
Tl9 1.0000000000 0.5740333333 0.7726666667 0.7712666667  Biso 1.0 Tl 9 b
