# 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:  H14NiO11S morenosite H412

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A14BC11D_oP108_19_14a_a_11a_a-001

# Last updated on 2024/08/01

data_H56Ni4O44S4
_pd_phase_name H56Ni4O44S4
_cell_length_a  6.7060000000
_cell_length_b  11.7960000000
_cell_length_c  11.9490000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'P2_{1}2_{1}2_{1}'
_symmetry_Int_Tables_Number  19
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x+1/2,-y,z+1/2
  3  -x,y+1/2,-z+1/2
  4  x+1/2,-y+1/2,-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
H10 1.0000000000 0.7803000000 0.9185000000 0.4407000000  Biso 1.0 H 4 a
H1 1.0000000000 0.1073000000 0.7327000000 0.7178000000  Biso 1.0 H 4 a
H11 1.0000000000 0.3349000000 0.7840000000 0.5291000000  Biso 1.0 H 4 a
H12 1.0000000000 0.4032000000 0.9090000000 0.5001000000  Biso 1.0 H 4 a
H13 1.0000000000 0.9456000000 0.9274000000 0.9815000000  Biso 1.0 H 4 a
H14 1.0000000000 0.9990000000 0.9746000000 0.8650000000  Biso 1.0 H 4 a
H2 1.0000000000 0.8742000000 0.7354000000 0.6933000000  Biso 1.0 H 4 a
H3 1.0000000000 0.3017000000 0.9180000000 0.7701000000  Biso 1.0 H 4 a
H4 1.0000000000 0.2476000000 0.0449000000 0.7492000000  Biso 1.0 H 4 a
H5 1.0000000000 0.6927000000 0.9215000000 0.7208000000  Biso 1.0 H 4 a
H6 1.0000000000 0.7464000000 0.0451000000 0.6803000000  Biso 1.0 H 4 a
H7 1.0000000000 0.1954000000 0.1219000000 0.5531000000  Biso 1.0 H 4 a
H8 1.0000000000 0.0143000000 0.1037000000 0.4737000000  Biso 1.0 H 4 a
H9 1.0000000000 0.9778000000 0.8634000000 0.3913000000  Biso 1.0 H 4 a
Ni15 1.0000000000 0.0412000000 0.9185000000 0.6033400000  Biso 1.0 Ni 4 a
O16 1.0000000000 0.4282000000 0.1792000000 0.5720000000  Biso 1.0 O 4 a
O17 1.0000000000 0.4813000000 0.3485000000 0.6819000000  Biso 1.0 O 4 a
O18 1.0000000000 0.6986000000 0.1867000000 0.7040000000  Biso 1.0 O 4 a
O19 1.0000000000 0.3615000000 0.1773000000 0.7709000000  Biso 1.0 O 4 a
O20 1.0000000000 0.0043000000 0.7587000000 0.6652000000  Biso 1.0 O 4 a
O21 1.0000000000 0.1898000000 0.9680000000 0.7492000000  Biso 1.0 O 4 a
O22 1.0000000000 0.7705000000 0.9646000000 0.6675000000  Biso 1.0 O 4 a
O23 1.0000000000 0.0711000000 0.0785000000 0.5435000000  Biso 1.0 O 4 a
O24 1.0000000000 0.8955000000 0.8701000000 0.4582000000  Biso 1.0 O 4 a
O25 1.0000000000 0.3051000000 0.8635000000 0.5390000000  Biso 1.0 O 4 a
O26 1.0000000000 0.9289000000 0.9925000000 0.9333000000  Biso 1.0 O 4 a
S27 1.0000000000 0.4927000000 0.2226000000 0.6809000000  Biso 1.0 S 4 a
