# 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:  Co3H2O10Se3

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A3B2C10D3_aP36_2_be2i_2i_10i_3i-001

# Last updated on 2024/08/01

data_Co6H4O20Se6
_pd_phase_name Co6H4O20Se6
_cell_length_a  8.1020000000
_cell_length_b  8.2190000000
_cell_length_c  8.5720000000
_cell_angle_alpha  69.1500000000
_cell_angle_beta  62.8800000000
_cell_angle_gamma  67.2300000000
_symmetry_space_group_name_H-M  'P-1'
_symmetry_Int_Tables_Number  2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,-y,-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
Co2 1.0000000000 0.0000000000 -0.0000000000 0.5000000000  Biso 1.0 Co 1 b
Co1 1.0000000000 0.5000000000 0.5000000000 -0.0000000000  Biso 1.0 Co 1 e
Co3 1.0000000000 0.1538800000 0.5372600000 0.7989500000  Biso 1.0 Co 2 i
Co4 1.0000000000 0.2166400000 0.3563600000 0.3900500000  Biso 1.0 Co 2 i
H5 1.0000000000 0.5040000000 0.3670000000 0.7040000000  Biso 1.0 H 2 i
H6 1.0000000000 0.4350000000 0.3230000000 0.6240000000  Biso 1.0 H 2 i
O10 1.0000000000 0.0375000000 0.4447000000 0.6739000000  Biso 1.0 O 2 i
O11 1.0000000000 0.4496000000 0.2241000000 0.4515000000  Biso 1.0 O 2 i
O12 1.0000000000 0.2083000000 0.0180000000 0.2467000000  Biso 1.0 O 2 i
O13 1.0000000000 0.0988000000 0.3268000000 0.0273000000  Biso 1.0 O 2 i
O14 1.0000000000 0.3667000000 0.2852000000 0.1424000000  Biso 1.0 O 2 i
O15 1.0000000000 0.6894000000 0.3592000000 0.1263000000  Biso 1.0 O 2 i
O16 1.0000000000 0.4179000000 0.3725000000 0.6893000000  Biso 1.0 O 2 i
O7 1.0000000000 0.8023000000 0.2124000000 0.3858000000  Biso 1.0 O 2 i
O8 1.0000000000 0.0468000000 0.1953000000 0.5643000000  Biso 1.0 O 2 i
O9 1.0000000000 0.7128000000 0.3964000000 0.7589000000  Biso 1.0 O 2 i
Se17 1.0000000000 0.0645700000 0.7336500000 0.2387700000  Biso 1.0 Se 2 i
Se18 1.0000000000 0.2966200000 0.1673700000 0.0649200000  Biso 1.0 Se 2 i
Se19 1.0000000000 0.6762400000 0.1696600000 0.2981100000  Biso 1.0 Se 2 i
