# 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:  LiBH4 (LT)

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/AB4C_oP24_62_c_2cd_c-002 

# Last updated on 2025/02/26

data_LiBH4
_pd_phase_name LiBH4
_cell_length_a  7.1785800000
_cell_length_b  4.4368600000
_cell_length_c  6.8032100000
_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
B1  1.0000000000 0.3040000000 0.2500000000 0.4305000000  Biso 1.0 B  4 c
H2  1.0000000000 0.9000000000 0.2500000000 0.9560000000  Biso 1.0 H  4 c
H3  1.0000000000 0.4040000000 0.2500000000 0.2800000000  Biso 1.0 H  4 c
Li4 1.0000000000 0.1568000000 0.2500000000 0.1015000000  Biso 1.0 Li 4 c
H5  1.0000000000 0.1720000000 0.0540000000 0.4280000000  Biso 1.0 H  8 d
