# 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:  CuH10O9S chalcanthite H410

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/AB10C9D_aP42_2_bc_10i_9i_i-001

# Last updated on 2024/08/01

data_Cu2H20O18S2
_pd_phase_name Cu2H20O18S2
_cell_length_a  5.9860000000
_cell_length_b  6.1410000000
_cell_length_c  10.7360000000
_cell_angle_alpha  77.3333300000
_cell_angle_beta  82.2666700000
_cell_angle_gamma  72.5666700000
_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
Cu2 1.0000000000 0.0000000000 0.0000000000 0.5000000000  Biso 1.0 Cu 1 b
Cu1 1.0000000000 0.0000000000 0.5000000000 0.0000000000  Biso 1.0 Cu 1 c
H10 1.0000000000 0.8380000000 0.3570000000 0.6155000000  Biso 1.0 H 2 i
H11 1.0000000000 0.3329000000 0.1033000000 0.8679000000  Biso 1.0 H 2 i
H12 1.0000000000 0.3078000000 0.9108000000 0.8068000000  Biso 1.0 H 2 i
H3 1.0000000000 0.7453000000 0.3980000000 0.8588000000  Biso 1.0 H 2 i
H4 1.0000000000 0.7717000000 0.2185000000 0.9874000000  Biso 1.0 H 2 i
H5 1.0000000000 0.9333000000 0.8010000000 0.7984000000  Biso 1.0 H 2 i
H6 1.0000000000 0.6812000000 0.8341000000 0.8730000000  Biso 1.0 H 2 i
H7 1.0000000000 0.6594000000 0.8231000000 0.6215000000  Biso 1.0 H 2 i
H8 1.0000000000 0.5744000000 0.1016000000 0.6063000000  Biso 1.0 H 2 i
H9 1.0000000000 0.1153000000 0.3012000000 0.5989000000  Biso 1.0 H 2 i
O13 1.0000000000 0.3266000000 0.4072000000 0.8480000000  Biso 1.0 O 2 i
O14 1.0000000000 0.2040000000 0.7442000000 0.6828000000  Biso 1.0 O 2 i
O15 1.0000000000 0.3637000000 0.3601000000 0.6276000000  Biso 1.0 O 2 i
O16 1.0000000000 0.6151000000 0.5444000000 0.6978000000  Biso 1.0 O 2 i
O17 1.0000000000 0.8481000000 0.3176000000 0.9263000000  Biso 1.0 O 2 i
O18 1.0000000000 0.8510000000 0.7887000000 0.8823000000  Biso 1.0 O 2 i
O19 1.0000000000 0.7025000000 0.9654000000 0.5937000000  Biso 1.0 O 2 i
O20 1.0000000000 0.9809000000 0.2560000000 0.5839000000  Biso 1.0 O 2 i
O21 1.0000000000 0.3711000000 0.9350000000 0.8737000000  Biso 1.0 O 2 i
S22 1.0000000000 0.3747000000 0.5133000000 0.7129000000  Biso 1.0 S 2 i
