# 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:  AlF5Tl2 K33

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/AB5C2_oC32_20_a_2abc_c-001

# Last updated on 2024/08/01

data_Al4F20Tl8
_pd_phase_name Al4F20Tl8
_cell_length_a  8.2400000000
_cell_length_b  10.0600000000
_cell_length_c  7.4600000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'C222_{1}'
_symmetry_Int_Tables_Number  20
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,-y,z+1/2
  3  -x,y,-z+1/2
  4  x,-y,-z
  5  x+1/2,y+1/2,z
  6  -x+1/2,-y+1/2,z+1/2
  7  -x+1/2,y+1/2,-z+1/2
  8  x+1/2,-y+1/2,-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
Al1 1.0000000000 -0.0000000000 0.0000000000 0.0000000000  Biso 1.0 Al 4 a
F3 1.0000000000 0.7700000000 0.0000000000 0.0000000000  Biso 1.0 F 4 a
F4 1.0000000000 0.2200000000 0.0000000000 0.0000000000  Biso 1.0 F 4 a
F2 1.0000000000 -0.0000000000 0.9670000000 0.2500000000  Biso 1.0 F 4 b
F5 1.0000000000 0.5000000000 0.3100000000 0.5400000000  Biso 1.0 F 8 c
Tl6 1.0000000000 0.7000000000 0.2100000000 0.2500000000  Biso 1.0 Tl 8 c
