# 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:  HMgN

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/ABC_hP36_175_jk_jk_jk-001

# Last updated on 2024/08/01

data_H12Mg12N12
_pd_phase_name H12Mg12N12
_cell_length_a  11.5796000000
_cell_length_b  11.5796000000
_cell_length_c  3.6811000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  120.0000000000
_symmetry_space_group_name_H-M  'P6/m'
_symmetry_Int_Tables_Number  175
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  -x,-y,z
  5  y,-x+y,z
  6  x-y,x,z
  7  -x,-y,-z
  8  y,-x+y,-z
  9  x-y,x,-z
  10  x,y,-z
  11  -y,x-y,-z
  12  -x+y,-x,-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
H1 1.0000000000 0.2550000000 0.0598000000 0.0000000000  Biso 1.0 H 6 j
Mg3 1.0000000000 0.1323000000 0.4160000000 0.0000000000  Biso 1.0 Mg 6 j
N5 1.0000000000 0.3483000000 0.0762000000 0.0000000000  Biso 1.0 N 6 j
H2 1.0000000000 0.2334000000 0.5727000000 0.5000000000  Biso 1.0 H 6 k
Mg4 1.0000000000 0.4279000000 0.0715000000 0.5000000000  Biso 1.0 Mg 6 k
N6 1.0000000000 0.1367000000 0.5046000000 0.5000000000  Biso 1.0 N 6 k
