# 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:  NSe

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/AB_mC32_15_2ef_2f-001

# Last updated on 2024/08/01

data_N16Se16
_pd_phase_name N16Se16
_cell_length_a  9.6500000000
_cell_length_b  9.7300000000
_cell_length_c  6.4700000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  104.9000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'C2/c'
_symmetry_Int_Tables_Number  15
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,y,-z+1/2
  3  -x,-y,-z
  4  x,-y,z+1/2
  5  x+1/2,y+1/2,z
  6  -x+1/2,y+1/2,-z+1/2
  7  -x+1/2,-y+1/2,-z
  8  x+1/2,-y+1/2,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 0.0040000000 0.2500000000  Biso 1.0 N 4 e
N2 1.0000000000 -0.0000000000 0.5950000000 0.2500000000  Biso 1.0 N 4 e
N3 1.0000000000 0.3040000000 0.7010000000 0.7750000000  Biso 1.0 N 8 f
Se4 1.0000000000 0.8623000000 0.1012000000 0.5832000000  Biso 1.0 Se 8 f
Se5 1.0000000000 0.4415000000 0.8012000000 0.9407000000  Biso 1.0 Se 8 f
