# 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:  FeNb3S6 (Edgarite)

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/AB3C6_hP20_173_b_a2b_2c-001 

# Last updated on 2025/07/14

data_FeNb3S6
_pd_phase_name FeNb3S6
_cell_length_a  5.9120000000
_cell_length_b  5.9120000000
_cell_length_c  12.6750000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  120.0000000000
_symmetry_space_group_name_H-M  'P6_{3}'
_symmetry_Int_Tables_Number  173
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
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
Nb1 1.0000000000 0.0000000000 0.0000000000 0.0018000000  Biso 1.0 Nb 2 a
Fe2 1.0000000000 0.3333333333 0.6666666667 0.7397000000  Biso 1.0 Fe 2 b
Nb3 1.0000000000 0.3333333333 0.6666666667 0.5030000000  Biso 1.0 Nb 2 b
Nb4 1.0000000000 0.3333333333 0.6666666667 0.9766000000  Biso 1.0 Nb 2 b
S5  1.0000000000 0.0163000000 0.6967000000 0.3693000000  Biso 1.0 S  6 c
S6  1.0000000000 0.3262000000 0.3249000000 0.6301000000  Biso 1.0 S  6 c
