# 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:  C2HO2 squaric acid

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A2BC2_mP20_11_4e_2e_4e-001

# Last updated on 2024/08/01

data_C8H4O8
_pd_phase_name C8H4O8
_cell_length_a  6.1400000000
_cell_length_b  5.2730000000
_cell_length_c  6.1290000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'P2_{1}/m'
_symmetry_Int_Tables_Number  11
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,y+1/2,-z
  3  -x,-y,-z
  4  x,-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
C1 1.0000000000 0.0980600000 0.2500000000 0.1999400000  Biso 1.0 C 2 e
C2 1.0000000000 0.3078800000 0.2500000000 0.1067700000  Biso 1.0 C 2 e
C3 1.0000000000 0.4108500000 0.2500000000 0.3209900000  Biso 1.0 C 2 e
C4 1.0000000000 0.1873700000 0.2500000000 0.4204000000  Biso 1.0 C 2 e
H5 1.0000000000 0.7831200000 0.2500000000 0.2302900000  Biso 1.0 H 2 e
H6 1.0000000000 0.2630700000 0.2500000000 0.7845000000  Biso 1.0 H 2 e
O10 1.0000000000 0.1113200000 0.2500000000 0.6056700000  Biso 1.0 O 2 e
O7 1.0000000000 0.9061400000 0.2500000000 0.1141500000  Biso 1.0 O 2 e
O8 1.0000000000 0.3906500000 0.2500000000 0.9130100000  Biso 1.0 O 2 e
O9 1.0000000000 0.5977700000 0.2500000000 0.3926500000  Biso 1.0 O 2 e
