# 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:  I3Th

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A3B_oC64_66_kl2m_acl-001

# Last updated on 2024/08/01

data_I48Th16
_pd_phase_name I48Th16
_cell_length_a  20.2970000000
_cell_length_b  8.7350000000
_cell_length_c  14.6610000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'Cccm'
_symmetry_Int_Tables_Number  66
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,-y,z
  3  -x,y,-z+1/2
  4  x,-y,-z+1/2
  5  -x,-y,-z
  6  x,y,-z
  7  x,-y,z+1/2
  8  -x,y,z+1/2
  9  x+1/2,y+1/2,z
  10  -x+1/2,-y+1/2,z
  11  -x+1/2,y+1/2,-z+1/2
  12  x+1/2,-y+1/2,-z+1/2
  13  -x+1/2,-y+1/2,-z
  14  x+1/2,y+1/2,-z
  15  x+1/2,-y+1/2,z+1/2
  16  -x+1/2,y+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
Th5 1.0000000000 0.0000000000 0.0000000000 0.2500000000  Biso 1.0 Th 4 a
Th6 1.0000000000 -0.0000000000 0.0000000000 -0.0000000000  Biso 1.0 Th 4 c
I1 1.0000000000 0.2500000000 0.2500000000 0.1826000000  Biso 1.0 I 8 k
I2 1.0000000000 0.6994000000 0.0318000000 -0.0000000000  Biso 1.0 I 8 l
Th7 1.0000000000 0.6716000000 0.6730000000 -0.0000000000  Biso 1.0 Th 8 l
I3 1.0000000000 0.9510000000 0.7106000000 0.1302000000  Biso 1.0 I 16 m
I4 1.0000000000 0.8773000000 0.8867000000 0.3708000000  Biso 1.0 I 16 m
