# 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:  H2O3Se

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A2B3C_oP24_19_2a_3a_a-001

# Last updated on 2024/08/01

data_H8O12Se4
_pd_phase_name H8O12Se4
_cell_length_a  9.1320000000
_cell_length_b  5.9880000000
_cell_length_c  5.0910000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'P2_{1}2_{1}2_{1}'
_symmetry_Int_Tables_Number  19
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x+1/2,-y,z+1/2
  3  -x,y+1/2,-z+1/2
  4  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
H1 1.0000000000 0.8830000000 0.8021000000 0.8091000000  Biso 1.0 H 4 a
H2 1.0000000000 0.9522000000 0.4398000000 0.3423000000  Biso 1.0 H 4 a
O3 1.0000000000 0.8765000000 0.8695000000 0.1431000000  Biso 1.0 O 4 a
O4 1.0000000000 0.9200000000 0.8200000000 0.6283000000  Biso 1.0 O 4 a
O5 1.0000000000 0.8431000000 0.4635000000 0.3552000000  Biso 1.0 O 4 a
Se6 1.0000000000 0.7943000000 0.7434000000 0.3890000000  Biso 1.0 Se 4 a
