# 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:  H12NiO10S retgersite H45

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A12BC10D_tP96_92_6b_a_5b_a-001

# Last updated on 2024/08/01

data_H48Ni4O40S4
_pd_phase_name H48Ni4O40S4
_cell_length_a  6.7830000000
_cell_length_b  6.7830000000
_cell_length_c  18.2880000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'P4_{1}2_{1}2'
_symmetry_Int_Tables_Number  92
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,-y,z+1/2
  3  -y+1/2,x+1/2,z+1/4
  4  y+1/2,-x+1/2,z+3/4
  5  -x+1/2,y+1/2,-z+1/4
  6  x+1/2,-y+1/2,-z+3/4
  7  y,x,-z
  8  -y,-x,-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
Ni7 1.0000000000 0.2106000000 0.2106000000 0.0000000000  Biso 1.0 Ni 4 a
S13 1.0000000000 0.7094300000 0.7094300000 0.0000000000  Biso 1.0 S 4 a
H1 1.0000000000 0.1097000000 0.8667000000 0.0394000000  Biso 1.0 H 8 b
H2 1.0000000000 0.2215000000 0.9254000000 0.0867000000  Biso 1.0 H 8 b
H3 1.0000000000 0.5702000000 0.1559000000 0.0507000000  Biso 1.0 H 8 b
H4 1.0000000000 0.5371000000 0.3532000000 0.0601000000  Biso 1.0 H 8 b
H5 1.0000000000 0.9949000000 0.4453000000 0.0744000000  Biso 1.0 H 8 b
H6 1.0000000000 0.9899000000 0.2941000000 0.1149000000  Biso 1.0 H 8 b
O10 1.0000000000 0.0658000000 0.3599000000 0.0850000000  Biso 1.0 O 8 b
O11 1.0000000000 0.6209000000 0.6203000000 0.0658000000  Biso 1.0 O 8 b
O12 1.0000000000 0.9237000000 0.6731000000 0.0003000000  Biso 1.0 O 8 b
O8 1.0000000000 0.1727000000 0.9530000000 0.0528000000  Biso 1.0 O 8 b
O9 1.0000000000 0.4705000000 0.2449000000 0.0561000000  Biso 1.0 O 8 b
