# 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 Si3N4

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A4B3_hP14_173_bc_c-001 

# Last updated on 2025/07/31

data_Si3N4
_pd_phase_name Si3N4
_cell_length_a  7.5950000000
_cell_length_b  7.5950000000
_cell_length_c  2.9023000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  120.0000000000
_symmetry_space_group_name_H-M  'P6_{3}'
_symmetry_Int_Tables_Number  173
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+1/2
  5  y,-x+y,z+1/2
  6  x-y,x,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 0.3333333333 0.6666666667 0.2608000000  Biso 1.0 N  2 b
N2  1.0000000000 0.3294000000 0.2996000000 0.2628000000  Biso 1.0 N  6 c
Si3 1.0000000000 0.1744000000 0.4058000000 0.2500000000  Biso 1.0 Si 6 c
