# 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 gamma-alane

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/AB3_oP24_58_ag_c2gh-001

# Last updated on 2024/08/01

data_Al6H18
_pd_phase_name Al6H18
_cell_length_a  5.3806000000
_cell_length_b  7.3555000000
_cell_length_c  5.7750900000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'Pnnm'
_symmetry_Int_Tables_Number  58
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,-y,z
  3  -x+1/2,y+1/2,-z+1/2
  4  x+1/2,-y+1/2,-z+1/2
  5  -x,-y,-z
  6  x,y,-z
  7  x+1/2,-y+1/2,z+1/2
  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
Al1 1.0000000000 0.0000000000 0.0000000000 0.0000000000  Biso 1.0 Al 2 a
H3 1.0000000000 0.0000000000 0.5000000000 0.0000000000  Biso 1.0 H 2 c
Al2 1.0000000000 0.7125000000 0.5849000000 0.0000000000  Biso 1.0 Al 4 g
H4 1.0000000000 0.8740000000 0.7780000000 0.0000000000  Biso 1.0 H 4 g
H5 1.0000000000 0.4060000000 0.6300000000 0.0000000000  Biso 1.0 H 4 g
H6 1.0000000000 0.7380000000 0.5780000000 0.6910000000  Biso 1.0 H 8 h
