# 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:  CH4N2O2 N-hydroxyurea

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/AB4C2D2_mP36_14_e_4e_2e_2e-001

# Last updated on 2024/08/01

data_C4H16N8O8
_pd_phase_name C4H16N8O8
_cell_length_a  8.4464993971
_cell_length_b  4.9070000000
_cell_length_c  14.3585096068
_cell_angle_alpha  90.0000000000
_cell_angle_beta  148.6144581600
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'P2_{1}/c'
_symmetry_Int_Tables_Number  14
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,y+1/2,-z+1/2
  3  -x,-y,-z
  4  x,-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
C1 1.0000000000 0.2200000000 0.0255000000 0.2469000000  Biso 1.0 C 4 e
H2 1.0000000000 0.8300000000 0.8250000000 0.5200000000  Biso 1.0 H 4 e
H3 1.0000000000 0.2750000000 0.7450000000 0.1750000000  Biso 1.0 H 4 e
H4 1.0000000000 0.5400000000 0.3050000000 0.4200000000  Biso 1.0 H 4 e
H5 1.0000000000 0.2250000000 0.3350000000 0.3500000000  Biso 1.0 H 4 e
N6 1.0000000000 0.3930000000 0.8781000000 0.2764000000  Biso 1.0 N 4 e
N7 1.0000000000 0.3439000000 0.2436000000 0.3500000000  Biso 1.0 N 4 e
O8 1.0000000000 0.6906000000 0.9619000000 0.4079000000  Biso 1.0 O 4 e
O9 1.0000000000 0.9518000000 0.9509000000 0.1270000000  Biso 1.0 O 4 e
