# 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:  Fe7S8 pyrrhotite

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A7B8_mC60_15_e3f_4f-001

# Last updated on 2024/08/01

data_Fe28S32
_pd_phase_name Fe28S32
_cell_length_a  11.9020000000
_cell_length_b  6.5900000000
_cell_length_c  21.1060343942
_cell_angle_alpha  90.0000000000
_cell_angle_beta  147.3295358329
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'C2/c'
_symmetry_Int_Tables_Number  15
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
  4  x,-y,z+1/2
  5  x+1/2,y+1/2,z
  6  -x+1/2,y+1/2,-z+1/2
  7  -x+1/2,-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
Fe1 1.0000000000 0.0000000000 0.3972000000 0.2500000000  Biso 1.0 Fe 4 e
Fe2 1.0000000000 0.1498000000 0.4000000000 0.0126000000  Biso 1.0 Fe 8 f
Fe3 1.0000000000 0.2614000000 0.8840000000 0.7532000000  Biso 1.0 Fe 8 f
Fe4 1.0000000000 0.8584000000 0.8525000000 0.4998000000  Biso 1.0 Fe 8 f
S5 1.0000000000 0.1415000000 0.3840000000 0.1236000000  Biso 1.0 S 8 f
S6 1.0000000000 0.1124000000 0.3667000000 0.8804000000  Biso 1.0 S 8 f
S7 1.0000000000 0.9181000000 0.8642000000 0.6390000000  Biso 1.0 S 8 f
S8 1.0000000000 0.3667000000 0.3855000000 0.3826000000  Biso 1.0 S 8 f
