# 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:  Ni7S6

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A9B5_oC56_63_c4f_c2f-001

# Last updated on 2024/08/01

data_Ni36S20
_pd_phase_name Ni36S20
_cell_length_a  3.2740000000
_cell_length_b  11.3590000000
_cell_length_c  16.1570000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'Cmcm'
_symmetry_Int_Tables_Number  63
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,-y,z+1/2
  3  -x,y,-z+1/2
  4  x,-y,-z
  5  -x,-y,-z
  6  x,y,-z+1/2
  7  x,-y,z+1/2
  8  -x,y,z
  9  x+1/2,y+1/2,z
  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
  13  -x+1/2,-y+1/2,-z
  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
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 0.8448000000 0.2500000000  Biso 1.0 Ni 4 c
S6 1.0000000000 0.0000000000 0.6418000000 0.2500000000  Biso 1.0 S 4 c
Ni2 1.0000000000 -0.0000000000 0.2838000000 0.6277000000  Biso 1.0 Ni 8 f
Ni3 1.0000000000 -0.0000000000 0.9601000000 0.6728000000  Biso 1.0 Ni 8 f
Ni4 1.0000000000 -0.0000000000 0.6836000000 0.5289000000  Biso 1.0 Ni 8 f
Ni5 1.0000000000 0.0000000000 0.5195000000 0.5346000000  Biso 1.0 Ni 8 f
S7 1.0000000000 -0.0000000000 0.8793000000 0.5450000000  Biso 1.0 S 8 f
S8 1.0000000000 -0.0000000000 0.6142000000 0.6527000000  Biso 1.0 S 8 f
