# 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:  Cs2Sb

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A2B_oP24_62_4c_2c-001

# Last updated on 2024/08/01

data_Cs16Sb8
_pd_phase_name Cs16Sb8
_cell_length_a  15.9850000000
_cell_length_b  6.3190000000
_cell_length_c  10.9950000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'Pnma'
_symmetry_Int_Tables_Number  62
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x+1/2,-y,z+1/2
  3  -x,y+1/2,-z
  4  x+1/2,-y+1/2,-z+1/2
  5  -x,-y,-z
  6  x+1/2,y,-z+1/2
  7  x,-y+1/2,z
  8  -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
Cs1 1.0000000000 0.0006500000 0.2500000000 0.6743000000  Biso 1.0 Cs 4 c
Cs2 1.0000000000 0.2044200000 0.2500000000 0.4059100000  Biso 1.0 Cs 4 c
Cs3 1.0000000000 0.2560900000 0.2500000000 0.7397900000  Biso 1.0 Cs 4 c
Cs4 1.0000000000 0.4392900000 0.2500000000 0.4136400000  Biso 1.0 Cs 4 c
Sb5 1.0000000000 0.1618200000 0.2500000000 0.0628800000  Biso 1.0 Sb 4 c
Sb6 1.0000000000 0.3436100000 0.2500000000 0.0915800000  Biso 1.0 Sb 4 c
