# 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:  TlZn2Sb2

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/ A2BC2_tI20_79_c_2a_c-001 

# Last updated on 2024/09/15

data_TlZn2Sb2
_pd_phase_name TlZn2Sb2
_cell_length_a  8.6490000000
_cell_length_b  8.6490000000
_cell_length_c  7.2870000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'I4'
_symmetry_Int_Tables_Number  79
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,-y,z
  3  -y,x,z
  4  y,-x,z
  5  x+1/2,y+1/2,z+1/2
  6  -x+1/2,-y+1/2,z+1/2
  7  -y+1/2,x+1/2,z+1/2
  8  y+1/2,-x+1/2,z+1/2
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
Tl2 1.0000000000 0.0000000000 0.0000000000 0.0000000000  Biso 1.0 Tl 2 a
Tl3 1.0000000000 0.0000000000 0.0000000000 0.5104000000  Biso 1.0 Tl 2 a
Sb1 1.0000000000 0.1640000000 0.6630000000 0.7804000000  Biso 1.0 Sb 8 c
Zn4 1.0000000000 0.1330000000 0.3650000000 0.9144000000  Biso 1.0 Zn 8 c
