# 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:  KNO3

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/ABC3_oC80_36_2ab_2ab_2a5b-001

# Last updated on 2024/08/01

data_K16N16O48
_pd_phase_name K16N16O48
_cell_length_a  10.8250000000
_cell_length_b  18.3510000000
_cell_length_c  6.4350000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'Cmc2_{1}'
_symmetry_Int_Tables_Number  36
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+1/2
  4  -x,y,z
  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+1/2
  8  -x+1/2,y+1/2,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
K1 1.0000000000 0.0000000000 0.4170300000 0.2604000000  Biso 1.0 K 4 a
K2 1.0000000000 -0.0000000000 0.9167900000 0.2614000000  Biso 1.0 K 4 a
N4 1.0000000000 0.0000000000 0.2483000000 0.4215000000  Biso 1.0 N 4 a
N5 1.0000000000 0.0000000000 0.7469000000 0.4208000000  Biso 1.0 N 4 a
O7 1.0000000000 0.0000000000 0.1807000000 0.4140000000  Biso 1.0 O 4 a
O8 1.0000000000 -0.0000000000 0.6788000000 0.4138000000  Biso 1.0 O 4 a
K3 1.0000000000 0.2498000000 0.1667000000 0.2510400000  Biso 1.0 K 8 b
N6 1.0000000000 0.7497000000 0.9979000000 0.0911000000  Biso 1.0 N 8 b
O10 1.0000000000 0.3987000000 0.2809000000 0.4248000000  Biso 1.0 O 8 b
O11 1.0000000000 0.6506000000 0.0313000000 0.0984000000  Biso 1.0 O 8 b
O12 1.0000000000 0.8479000000 0.0321000000 0.0896000000  Biso 1.0 O 8 b
O13 1.0000000000 0.7478000000 0.9296000000 0.0937000000  Biso 1.0 O 8 b
O9 1.0000000000 0.5999000000 0.7830000000 0.4206000000  Biso 1.0 O 8 b
