# 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:  AlH3 delta-alane

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/AB3_tP64_85_2ceg_2cf5g-001

# Last updated on 2024/08/01

data_Al16H48
_pd_phase_name Al16H48
_cell_length_a  9.5090000000
_cell_length_b  9.5090000000
_cell_length_c  6.8470000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'P4/n'
_symmetry_Int_Tables_Number  85
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x+1/2,-y+1/2,z
  3  -y+1/2,x,z
  4  y,-x+1/2,z
  5  -x,-y,-z
  6  x+1/2,y+1/2,-z
  7  y+1/2,-x,-z
  8  -y,x+1/2,-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
Al1 1.0000000000 0.2500000000 0.2500000000 0.0930000000  Biso 1.0 Al 2 c
Al2 1.0000000000 0.2500000000 0.2500000000 0.5920000000  Biso 1.0 Al 2 c
H5 1.0000000000 0.2500000000 0.2500000000 0.8420000000  Biso 1.0 H 2 c
H6 1.0000000000 0.2500000000 0.2500000000 0.3420000000  Biso 1.0 H 2 c
Al3 1.0000000000 0.0000000000 0.0000000000 0.5000000000  Biso 1.0 Al 4 e
H7 1.0000000000 0.2500000000 0.7500000000 0.2570000000  Biso 1.0 H 4 f
Al4 1.0000000000 0.2620000000 0.5860000000 0.1680000000  Biso 1.0 Al 8 g
H10 1.0000000000 0.7010000000 0.5780000000 0.9140000000  Biso 1.0 H 8 g
H11 1.0000000000 0.6370000000 0.6040000000 0.4050000000  Biso 1.0 H 8 g
H12 1.0000000000 0.6350000000 0.1050000000 0.0070000000  Biso 1.0 H 8 g
H8 1.0000000000 0.6100000000 0.4240000000 0.6580000000  Biso 1.0 H 8 g
H9 1.0000000000 0.3670000000 0.9650000000 0.3310000000  Biso 1.0 H 8 g
