# 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:  FeS2 (P-1)

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/ AB2_aP12_1_4a_8a-001

# Last updated on 2024/08/09

data_FeS2
_pd_phase_name FeS2
_cell_length_a  5.4170000000
_cell_length_b  5.4170000000
_cell_length_c  5.4170000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'P1'
_symmetry_Int_Tables_Number  1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,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
Fe1 1.0000000000 0.0020000000 0.0030000000 0.0010000000  Biso 1.0 Fe 1 a
Fe2 1.0000000000 0.0001000000 0.5036000000 0.4966000000  Biso 1.0 Fe 1 a
Fe3 1.0000000000 0.5020000000 0.0011000000 0.5001000000  Biso 1.0 Fe 1 a
Fe4 1.0000000000 0.5013000000 0.5038000000 0.9994000000  Biso 1.0 Fe 1 a
S5  1.0000000000 0.3832000000 0.3840000000 0.3857000000  Biso 1.0 S  1 a
S6  1.0000000000 0.6114000000 0.8846000000 0.1149000000  Biso 1.0 S  1 a
S7  1.0000000000 0.1157000000 0.6143000000 0.8854000000  Biso 1.0 S  1 a
S8  1.0000000000 0.8865000000 0.1141000000 0.6153000000  Biso 1.0 S  1 a
S9  1.0000000000 0.6132000000 0.6137000000 0.6151000000  Biso 1.0 S  1 a
S10 1.0000000000 0.3818000000 0.1149000000 0.8854000000  Biso 1.0 S  1 a
S11 1.0000000000 0.8856000000 0.3841000000 0.1147000000  Biso 1.0 S  1 a
S12 1.0000000000 0.1161000000 0.8842000000 0.3857000000  Biso 1.0 S  1 a
