# 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:  AsHO5Zn2 adamite H27

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/ABC5D2_oP36_58_g_g_3gh_eg-001

# Last updated on 2024/08/01

data_As4H4O20Zn8
_pd_phase_name As4H4O20Zn8
_cell_length_a  8.3060000000
_cell_length_b  8.5240000000
_cell_length_c  6.0430000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'Pnnm'
_symmetry_Int_Tables_Number  58
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,-y,z
  3  -x+1/2,y+1/2,-z+1/2
  4  x+1/2,-y+1/2,-z+1/2
  5  -x,-y,-z
  6  x,y,-z
  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
Zn7 1.0000000000 0.0000000000 0.0000000000 0.2473700000  Biso 1.0 Zn 4 e
As1 1.0000000000 0.2495200000 0.7439400000 0.0000000000  Biso 1.0 As 4 g
H2 1.0000000000 0.2000000000 0.1300000000 0.0000000000  Biso 1.0 H 4 g
O3 1.0000000000 0.4240000000 0.6447000000 0.0000000000  Biso 1.0 O 4 g
O4 1.0000000000 0.1079000000 0.1268000000 0.0000000000  Biso 1.0 O 4 g
O5 1.0000000000 0.1040000000 0.6063000000 0.0000000000  Biso 1.0 O 4 g
Zn8 1.0000000000 0.1348200000 0.3642300000 0.0000000000  Biso 1.0 Zn 4 g
O6 1.0000000000 0.2685000000 0.3615000000 0.2778000000  Biso 1.0 O 8 h
