# 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:  ClH4NO2

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/AB4CD2_tP16_113_c_f_a_e-001

# Last updated on 2024/08/01

data_Cl2H8N2O4
_pd_phase_name Cl2H8N2O4
_cell_length_a  6.3397000000
_cell_length_b  6.3397000000
_cell_length_c  3.7560000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'P-42_{1}m'
_symmetry_Int_Tables_Number  113
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,-y,z
  3  y,-x,-z
  4  -y,x,-z
  5  -x+1/2,y+1/2,-z
  6  x+1/2,-y+1/2,-z
  7  -y+1/2,-x+1/2,z
  8  y+1/2,x+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
N3 1.0000000000 0.0000000000 0.0000000000 -0.0000000000  Biso 1.0 N 2 a
Cl1 1.0000000000 0.0000000000 0.5000000000 0.3712300000  Biso 1.0 Cl 2 c
O4 1.0000000000 0.1456200000 0.6456200000 0.6062000000  Biso 1.0 O 4 e
H2 1.0000000000 0.1110000000 0.0300000000 0.1250000000  Biso 1.0 H 8 f
