# 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:  P4Se3

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A4B3_oP112_62_8c4d_4c4d-001

# Last updated on 2024/08/01

data_P64Se48
_pd_phase_name P64Se48
_cell_length_a  11.7970000000
_cell_length_b  9.7390000000
_cell_length_c  26.2700000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'Pnma'
_symmetry_Int_Tables_Number  62
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x+1/2,-y,z+1/2
  3  -x,y+1/2,-z
  4  x+1/2,-y+1/2,-z+1/2
  5  -x,-y,-z
  6  x+1/2,y,-z+1/2
  7  x,-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
P1 1.0000000000 0.0860000000 0.2500000000 0.6270000000  Biso 1.0 P 4 c
P2 1.0000000000 0.0410000000 0.2500000000 0.5000000000  Biso 1.0 P 4 c
P3 1.0000000000 0.9660000000 0.2500000000 0.2820000000  Biso 1.0 P 4 c
P4 1.0000000000 0.2380000000 0.2500000000 0.3310000000  Biso 1.0 P 4 c
P5 1.0000000000 0.9520000000 0.2500000000 0.8250000000  Biso 1.0 P 4 c
P6 1.0000000000 0.2390000000 0.2500000000 0.8070000000  Biso 1.0 P 4 c
P7 1.0000000000 0.1920000000 0.2500000000 0.1040000000  Biso 1.0 P 4 c
P8 1.0000000000 0.9680000000 0.2500000000 0.0150000000  Biso 1.0 P 4 c
Se13 1.0000000000 0.9430000000 0.2500000000 0.5710000000  Biso 1.0 Se 4 c
Se14 1.0000000000 0.1480000000 0.2500000000 0.2567000000  Biso 1.0 Se 4 c
Se15 1.0000000000 0.1070000000 0.2500000000 0.8700000000  Biso 1.0 Se 4 c
Se16 1.0000000000 0.1630000000 0.2500000000 0.0178000000  Biso 1.0 Se 4 c
P10 1.0000000000 0.0340000000 0.6340000000 0.6443000000  Biso 1.0 P 8 d
P11 1.0000000000 0.9900000000 0.1340000000 0.7527000000  Biso 1.0 P 8 d
P12 1.0000000000 0.9610000000 0.6340000000 0.8663000000  Biso 1.0 P 8 d
P9 1.0000000000 0.2270000000 0.1340000000 0.5875000000  Biso 1.0 P 8 d
Se17 1.0000000000 0.1592000000 0.0720000000 0.5139000000  Biso 1.0 Se 8 d
Se18 1.0000000000 0.8527000000 0.5720000000 0.6298000000  Biso 1.0 Se 8 d
Se19 1.0000000000 0.1723000000 0.0720000000 0.7612000000  Biso 1.0 Se 8 d
Se20 1.0000000000 0.0602000000 0.5720000000 0.9355000000  Biso 1.0 Se 8 d
