# 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:  C60Cs3

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A15B_oI128_71_lmn6o_eg-001

# Last updated on 2024/08/02

data_C120Cs8
_pd_phase_name C120Cs8
_cell_length_a  11.8430000000
_cell_length_b  12.2200000000
_cell_length_c  11.4640000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'Immm'
_symmetry_Int_Tables_Number  71
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,-y,z
  3  -x,y,-z
  4  x,-y,-z
  5  -x,-y,-z
  6  x,y,-z
  7  x,-y,z
  8  -x,y,z
  9  x+1/2,y+1/2,z+1/2
  10  -x+1/2,-y+1/2,z+1/2
  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+1/2
  14  x+1/2,y+1/2,-z+1/2
  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
Cs11 1.0000000000 0.7080000000 0.0000000000 -0.0000000000  Biso 1.0 Cs 4 e
Cs10 1.0000000000 0.0000000000 0.7490000000 0.0000000000  Biso 1.0 Cs 4 g
C2 1.0000000000 -0.0000000000 0.7140000000 0.5630000000  Biso 1.0 C 8 l
C1 1.0000000000 0.6080000000 -0.0000000000 0.8050000000  Biso 1.0 C 8 m
C3 1.0000000000 0.7950000000 0.4410000000 -0.0000000000  Biso 1.0 C 8 n
C4 1.0000000000 0.5980000000 0.2500000000 0.1260000000  Biso 1.0 C 16 o
C5 1.0000000000 0.6220000000 0.4050000000 0.2660000000  Biso 1.0 C 16 o
C6 1.0000000000 0.7580000000 0.3820000000 0.1020000000  Biso 1.0 C 16 o
C7 1.0000000000 0.6970000000 0.2870000000 0.0630000000  Biso 1.0 C 16 o
C8 1.0000000000 0.5610000000 0.3090000000 0.2270000000  Biso 1.0 C 16 o
C9 1.0000000000 0.7200000000 0.4410000000 0.2030000000  Biso 1.0 C 16 o
