# 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:  H16Li2Mg

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A16B2C_hP19_164_2d2i_d_a-001

# Last updated on 2024/08/01

data_H16Li2Mg1
_pd_phase_name H16Li2Mg1
_cell_length_a  2.7959600000
_cell_length_b  2.7959600000
_cell_length_c  5.3133900000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  120.0000000000
_symmetry_space_group_name_H-M  'P-3m1'
_symmetry_Int_Tables_Number  164
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -y,x-y,z
  3  -x+y,-x,z
  4  y,x,-z
  5  x-y,-y,-z
  6  -x,-x+y,-z
  7  -x,-y,-z
  8  y,-x+y,-z
  9  x-y,x,-z
  10  -y,-x,z
  11  -x+y,y,z
  12  x,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
Mg6 1.0000000000 0.0000000000 0.0000000000 0.0000000000  Biso 1.0 Mg 1 a
H1 1.0000000000 0.3333300000 0.6666700000 0.0745100000  Biso 1.0 H 2 d
H2 1.0000000000 0.3333300000 0.6666700000 0.8913900000  Biso 1.0 H 2 d
Li5 1.0000000000 0.3333300000 0.6666700000 0.3362600000  Biso 1.0 Li 2 d
H3 1.0000000000 0.1715700000 0.8284300000 0.5797000000  Biso 1.0 H 6 i
H4 1.0000000000 0.1644000000 0.8356000000 0.7365300000  Biso 1.0 H 6 i
