# 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:  FeS troilite

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/AB_hP24_190_i_afh-001

# Last updated on 2024/08/01

data_Fe12S12
_pd_phase_name Fe12S12
_cell_length_a  5.9699820408
_cell_length_b  5.9699820408
_cell_length_c  11.7599646231
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  120.0000000000
_symmetry_space_group_name_H-M  'P-62c'
_symmetry_Int_Tables_Number  190
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -y,x-y,z
  3  -x+y,-x,z
  4  x,y,-z+1/2
  5  -y,x-y,-z+1/2
  6  -x+y,-x,-z+1/2
  7  y,x,-z
  8  x-y,-y,-z
  9  -x,-x+y,-z
  10  y,x,z+1/2
  11  x-y,-y,z+1/2
  12  -x,-x+y,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
S2 1.0000000000 0.0000000000 0.0000000000 0.0000000000  Biso 1.0 S 2 a
S3 1.0000000000 0.3333300000 0.6666700000 0.5200000000  Biso 1.0 S 4 f
S4 1.0000000000 0.6683000000 0.6653000000 0.2500000000  Biso 1.0 S 6 h
Fe1 1.0000000000 0.3786000000 0.3233000000 0.6230000000  Biso 1.0 Fe 12 i
