# 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:  H2O10Si2Zn4 hemimorphite S22

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A2B5CD2_oI40_44_2c_abcde_d_e-001

# Last updated on 2024/08/01

data_H8O20Si4Zn8
_pd_phase_name H8O20Si4Zn8
_cell_length_a  8.3670000000
_cell_length_b  10.7300000000
_cell_length_c  5.1150000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'Imm2'
_symmetry_Int_Tables_Number  44
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,-y,z
  3  x,-y,z
  4  -x,y,z
  5  x+1/2,y+1/2,z+1/2
  6  -x+1/2,-y+1/2,z+1/2
  7  x+1/2,-y+1/2,z+1/2
  8  -x+1/2,y+1/2,z+1/2
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
O3 1.0000000000 -0.0000000000 -0.0000000000 0.5912000000  Biso 1.0 O 2 a
O4 1.0000000000 0.0000000000 0.5000000000 0.0195000000  Biso 1.0 O 2 b
H1 1.0000000000 0.3740000000 -0.0000000000 0.1900000000  Biso 1.0 H 4 c
H2 1.0000000000 0.4256000000 -0.0000000000 0.6430000000  Biso 1.0 H 4 c
O5 1.0000000000 0.3050000000 -0.0000000000 0.0410000000  Biso 1.0 O 4 c
O6 1.0000000000 -0.0000000000 0.1669000000 0.1938000000  Biso 1.0 O 4 d
Si8 1.0000000000 -0.0000000000 0.1465000000 0.5076000000  Biso 1.0 Si 4 d
O7 1.0000000000 0.1602000000 0.2055000000 0.6362000000  Biso 1.0 O 8 e
Zn9 1.0000000000 0.7047000000 0.6613000000 0.5000000000  Biso 1.0 Zn 8 e
