# 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:  N4Si3 nierite

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A4B3_hP28_159_ab2c_2c-001

# Last updated on 2024/08/01

data_N4Si3
_pd_phase_name N4Si3
_cell_length_a  7.7650000000
_cell_length_b  7.7650000000
_cell_length_c  5.6275000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  120.0000000000
_symmetry_space_group_name_H-M  'P31c'
_symmetry_Int_Tables_Number  159
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+1/2
  5  x-y,-y,z+1/2
  6  -x,-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
N1  1.0000000000 0.0000000000 0.0000000000 0.9710000000  Biso 1.0 N  2 a
N2  1.0000000000 0.3333300000 0.6666700000 0.6340000000  Biso 1.0 N  2 b
N3  1.0000000000 0.3488000000 0.9617000000 0.9780000000  Biso 1.0 N  6 c
N4  1.0000000000 0.3159000000 0.3165000000 0.2410000000  Biso 1.0 N  6 c
Si5 1.0000000000 0.5106000000 0.0815000000 0.1904000000  Biso 1.0 Si 6 c
Si6 1.0000000000 0.1658000000 0.2520000000 0.9832000000  Biso 1.0 Si 6 c
