# 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:  AlLi3P2

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/AB3C2_oI96_73_f_3f_acde-001

# Last updated on 2024/08/01

data_Al16Li48P32
_pd_phase_name Al16Li48P32
_cell_length_a  11.2899900000
_cell_length_b  11.4299900000
_cell_length_c  11.5499900000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'Ibca'
_symmetry_Int_Tables_Number  73
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+1/2
  4  x+1/2,-y+1/2,-z
  5  -x,-y,-z
  6  x+1/2,y,-z+1/2
  7  x,-y+1/2,z+1/2
  8  -x+1/2,y+1/2,z
  9  x+1/2,y+1/2,z+1/2
  10  -x,-y+1/2,z
  11  -x+1/2,y,-z
  12  x,-y,-z+1/2
  13  -x+1/2,-y+1/2,-z+1/2
  14  x,y+1/2,-z
  15  x+1/2,-y,z
  16  -x,y,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
P5 1.0000000000 0.0000000000 0.0000000000 0.0000000000  Biso 1.0 P 8 a
P6 1.0000000000 0.2400000000 0.0000000000 0.2500000000  Biso 1.0 P 8 c
P7 1.0000000000 0.2500000000 0.1900000000 0.0000000000  Biso 1.0 P 8 d
P8 1.0000000000 0.0000000000 0.2500000000 0.2000000000  Biso 1.0 P 8 e
Al1 1.0000000000 0.1210000000 0.1000000000 0.1290000000  Biso 1.0 Al 16 f
Li2 1.0000000000 0.1620000000 0.3700000000 0.1000000000  Biso 1.0 Li 16 f
Li3 1.0000000000 0.1000000000 0.1620000000 0.3700000000  Biso 1.0 Li 16 f
Li4 1.0000000000 0.8700000000 0.6000000000 0.6620000000  Biso 1.0 Li 16 f
