# 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:  AsC32CeP4S8

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/AB32CD4E8_tP184_93_i_16p_af_2p_4p-001

# Last updated on 2024/08/01

data_As4C128Ce4P16S32
_pd_phase_name As4C128Ce4P16S32
_cell_length_a  11.4610000000
_cell_length_b  11.4610000000
_cell_length_c  33.4790000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'P4_{2}22'
_symmetry_Int_Tables_Number  93
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,-y,z
  3  -y,x,z+1/2
  4  y,-x,z+1/2
  5  -x,y,-z
  6  x,-y,-z
  7  y,x,-z+1/2
  8  -y,-x,-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
Ce18 1.0000000000 0.0000000000 0.0000000000 0.0000000000  Biso 1.0 Ce 2 a
Ce19 1.0000000000 0.5000000000 0.5000000000 0.2500000000  Biso 1.0 Ce 2 f
As1 1.0000000000 0.0000000000 0.5000000000 0.6227900000  Biso 1.0 As 4 i
C10 1.0000000000 0.3430000000 0.4850000000 0.5842000000  Biso 1.0 C 8 p
C11 1.0000000000 0.2370000000 0.4630000000 0.6031000000  Biso 1.0 C 8 p
C12 1.0000000000 0.0080000000 0.3660000000 0.6554000000  Biso 1.0 C 8 p
C13 1.0000000000 0.0770000000 0.3710000000 0.6892000000  Biso 1.0 C 8 p
C14 1.0000000000 0.0820000000 0.2730000000 0.7151000000  Biso 1.0 C 8 p
C15 1.0000000000 0.0230000000 0.1700000000 0.7031000000  Biso 1.0 C 8 p
C16 1.0000000000 0.9600000000 0.1650000000 0.6678000000  Biso 1.0 C 8 p
C17 1.0000000000 0.9500000000 0.2650000000 0.6408000000  Biso 1.0 C 8 p
C2 1.0000000000 0.3690000000 0.1400000000 0.5403000000  Biso 1.0 C 8 p
C3 1.0000000000 0.2510000000 0.1290000000 0.6173000000  Biso 1.0 C 8 p
C4 1.0000000000 0.1380000000 0.6470000000 0.7882000000  Biso 1.0 C 8 p
C5 1.0000000000 0.2150000000 0.5800000000 0.8645000000  Biso 1.0 C 8 p
C6 1.0000000000 0.1380000000 0.5170000000 0.5910000000  Biso 1.0 C 8 p
C7 1.0000000000 0.1320000000 0.5800000000 0.5541000000  Biso 1.0 C 8 p
C8 1.0000000000 0.2440000000 0.6050000000 0.5360000000  Biso 1.0 C 8 p
C9 1.0000000000 0.3450000000 0.5540000000 0.5495000000  Biso 1.0 C 8 p
P20 1.0000000000 0.2272000000 0.1019000000 0.5636000000  Biso 1.0 P 8 p
P21 1.0000000000 0.2601000000 0.5802000000 0.8120000000  Biso 1.0 P 8 p
S22 1.0000000000 0.1021000000 0.2050000000 0.5436000000  Biso 1.0 S 8 p
S23 1.0000000000 0.1936000000 0.9324000000 0.5558000000  Biso 1.0 S 8 p
S24 1.0000000000 0.4040000000 0.6758000000 0.8049000000  Biso 1.0 S 8 p
S25 1.0000000000 0.2809000000 0.4180000000 0.7912000000  Biso 1.0 S 8 p
