# 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:  Ni9S8 godlevskite

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A9B8_oC68_21_acehik2l_4l-001

# Last updated on 2024/08/01

data_Ni36S32
_pd_phase_name Ni36S32
_cell_length_a  11.2185100000
_cell_length_b  9.3359100000
_cell_length_c  9.4300000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'C222'
_symmetry_Int_Tables_Number  21
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+1/2,y+1/2,z
  6  -x+1/2,-y+1/2,z
  7  -x+1/2,y+1/2,-z
  8  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
Ni1 1.0000000000 0.0000000000 -0.0000000000 0.0000000000  Biso 1.0 Ni 2 a
Ni2 1.0000000000 0.5000000000 -0.0000000000 0.5000000000  Biso 1.0 Ni 2 c
Ni3 1.0000000000 0.2365200000 -0.0000000000 0.0000000000  Biso 1.0 Ni 4 e
Ni4 1.0000000000 0.0000000000 0.2201000000 0.5000000000  Biso 1.0 Ni 4 h
Ni5 1.0000000000 0.0000000000 -0.0000000000 0.7152100000  Biso 1.0 Ni 4 i
Ni6 1.0000000000 0.2500000000 0.2500000000 0.7718700000  Biso 1.0 Ni 4 k
Ni7 1.0000000000 0.6841400000 0.3736900000 0.6214500000  Biso 1.0 Ni 8 l
Ni8 1.0000000000 0.0877900000 0.6256900000 0.8736800000  Biso 1.0 Ni 8 l
S10 1.0000000000 0.1169300000 0.8672400000 0.8615800000  Biso 1.0 S 8 l
S11 1.0000000000 0.3483500000 0.3821300000 0.6198200000  Biso 1.0 S 8 l
S12 1.0000000000 0.8802000000 0.6197700000 0.8859000000  Biso 1.0 S 8 l
S9 1.0000000000 0.1161000000 0.6326800000 0.6348300000  Biso 1.0 S 8 l
