# 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:  FePSe3

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/ABC3_hR10_146_2a_2a_2b-001

# Last updated on 2024/08/01

data_Fe6P6Se18
_pd_phase_name Fe6P6Se18
_cell_length_a  6.2650000000
_cell_length_b  6.2650000000
_cell_length_c  19.8000000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  120.0000000000
_symmetry_space_group_name_H-M  'R3'
_symmetry_Int_Tables_Number  146
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+2/3,y+1/3,z+1/3
  5  -y+2/3,x-y+1/3,z+1/3
  6  -x+y+2/3,-x+1/3,z+1/3
  7  x+1/3,y+2/3,z+2/3
  8  -y+1/3,x-y+2/3,z+2/3
  9  -x+y+1/3,-x+2/3,z+2/3
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 0.0000000000 0.3911000000  Biso 1.0 Fe 3 a
Fe2 1.0000000000 0.0000000000 0.0000000000 0.7256000000  Biso 1.0 Fe 3 a
P3 1.0000000000 -0.0000000000 -0.0000000000 0.1132000000  Biso 1.0 P 3 a
P4 1.0000000000 -0.0000000000 -0.0000000000 0.0000000000  Biso 1.0 P 3 a
Se5 1.0000000000 0.3351333333 0.3362666667 0.8102666667  Biso 1.0 Se 9 b
Se6 1.0000000000 0.6394333333 0.6509666667 0.9756666667  Biso 1.0 Se 9 b
