# 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:  beta-LiNH2 (sg45)

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A2BC_oI32_45_2c_c_c-001

# Last updated on 2024/07/29

data_A2BC_oI32_45_2c_c_c-001
_pd_phase_name A2BC_oI32_45_2c_c_c-001
_cell_length_a  10.1538000000
_cell_length_b  4.9442000000
_cell_length_c  3.7977000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'Iba2'
_symmetry_Int_Tables_Number  45
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
  4  -x+1/2,y+1/2,z
  5  x+1/2,y+1/2,z+1/2
  6  -x+1/2,-y+1/2,z+1/2
  7  x,-y,z+1/2
  8  -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
H1  1.0000000000 0.0336000000 0.7884000000 0.3550000000  Biso 1.0 H  8 c
H2  1.0000000000 0.1105000000 0.5652000000 0.1018000000  Biso 1.0 H  8 c
Li3 1.0000000000 0.1820000000 0.8522000000 0.7359000000  Biso 1.0 Li 8 c
N4  1.0000000000 0.1257000000 0.7518000000 0.2343000000  Biso 1.0 N  8 c
