# 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:  CsV8Sb12

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/AB8C12_oF84_a_2i2m_fij-001 

# Last updated on 2025/08/15

data_CsV8Sb12
_pd_phase_name CsV8Sb12
_cell_length_a  36.2270000000
_cell_length_b  5.5564000000
_cell_length_c  9.5226000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'Fmmm'
_symmetry_Int_Tables_Number  69
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,y+1/2,z+1/2
  10  -x,-y+1/2,z+1/2
  11  -x,y+1/2,-z+1/2
  12  x,-y+1/2,-z+1/2
  13  -x,-y+1/2,-z+1/2
  14  x,y+1/2,-z+1/2
  15  x,-y+1/2,z+1/2
  16  -x,y+1/2,z+1/2
  17  x+1/2,y,z+1/2
  18  -x+1/2,-y,z+1/2
  19  -x+1/2,y,-z+1/2
  20  x+1/2,-y,-z+1/2
  21  -x+1/2,-y,-z+1/2
  22  x+1/2,y,-z+1/2
  23  x+1/2,-y,z+1/2
  24  -x+1/2,y,z+1/2
  25  x+1/2,y+1/2,z
  26  -x+1/2,-y+1/2,z
  27  -x+1/2,y+1/2,-z
  28  x+1/2,-y+1/2,-z
  29  -x+1/2,-y+1/2,-z
  30  x+1/2,y+1/2,-z
  31  x+1/2,-y+1/2,z
  32  -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
Cs1 1.0000000000 0.0000000000 0.0000000000 0.0000000000  Biso 1.0 Cs  4 a
V6  0.9410000000 0.2500000000 0.2500000000 0.2500000000  Biso 1.0 V   8 f
Sb2 0.9869000000 0.8625300000 0.0000000000 0.0000000000  Biso 1.0 Sb  8 g
Sb3 1.0000000000 0.2224300000 0.0000000000 0.0000000000  Biso 1.0 Sb  8 g
V7  0.9719000000 0.3734900000 0.0000000000 0.0000000000  Biso 1.0 V   8 g
V8  0.9831000000 0.8734000000 0.2500000000 0.2500000000  Biso 1.0 V  16 l
Sb4 1.0000000000 0.4344900000 0.0000000000 0.1671600000  Biso 1.0 Sb 16 n
Sb5 1.0000000000 0.3114700000 0.0000000000 0.8384600000  Biso 1.0 Sb 16 n
