# 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:  Li4Ba(BN2)2

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/ A2BC4D4_aP22_2_2i_i_4i_4i-001 

# Last updated on 2024/10/05

data_Li4Ba(BN2)2
_pd_phase_name Li4Ba(BN2)2
_cell_length_a  5.3390000000
_cell_length_b  5.8500000000
_cell_length_c  8.6060000000
_cell_angle_alpha  80.7200000000
_cell_angle_beta   73.8900000000
_cell_angle_gamma  89.8700000000
_symmetry_space_group_name_H-M  'P-1'
_symmetry_Int_Tables_Number  2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,-y,-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
B1  1.0000000000 0.3030000000 0.2250000000 0.0938000000  Biso 1.0 B  2 i
B2  1.0000000000 0.2050000000 0.3400000000 0.6046000000  Biso 1.0 B  2 i
Ba3 1.0000000000 0.3392000000 0.6869100000 0.2512500000  Biso 1.0 Ba 2 i
Li4 1.0000000000 0.0410000000 0.1660000000 0.3830000000  Biso 1.0 Li 2 i
Li5 1.0000000000 0.5560000000 0.1750000000 0.3910000000  Biso 1.0 Li 2 i
Li6 1.0000000000 0.8260000000 0.4330000000 0.1360000000  Biso 1.0 Li 2 i
Li7 1.0000000000 0.8310000000 0.0130000000 0.1360000000  Biso 1.0 Li 2 i
N8  1.0000000000 0.1390000000 0.2474000000 0.0005000000  Biso 1.0 N  2 i
N9  1.0000000000 0.4760000000 0.2043000000 0.1816000000  Biso 1.0 N  2 i
N10 1.0000000000 0.1860000000 0.5637000000 0.6227000000  Biso 1.0 N  2 i
N11 1.0000000000 0.2034000000 0.1138000000 0.5966000000  Biso 1.0 N  2 i
