# 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:  H8K2MnO12S2 manganese-leonite

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A8B2CD12E2_mP100_14_8e_2e_ab_12e_2e-001

# Last updated on 2024/08/01

data_H32K8Mn4O48S8
_pd_phase_name H32K8Mn4O48S8
_cell_length_a  16.2370967634
_cell_length_b  9.5310000000
_cell_length_c  12.0310000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  142.5911256215
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'P2_{1}/c'
_symmetry_Int_Tables_Number  14
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,y+1/2,-z+1/2
  3  -x,-y,-z
  4  x,-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
Mn11 1.0000000000 0.0000000000 0.0000000000 0.0000000000  Biso 1.0 Mn 2 a
Mn12 1.0000000000 0.5000000000 0.0000000000 0.0000000000  Biso 1.0 Mn 2 b
H1 1.0000000000 0.6130000000 0.7290000000 0.6830000000  Biso 1.0 H 4 e
H2 1.0000000000 0.7250000000 0.6490000000 0.7990000000  Biso 1.0 H 4 e
H3 1.0000000000 0.3800000000 0.7350000000 0.3060000000  Biso 1.0 H 4 e
H4 1.0000000000 0.2790000000 0.6480000000 0.1980000000  Biso 1.0 H 4 e
H5 1.0000000000 0.9750000000 0.7200000000 0.0240000000  Biso 1.0 H 4 e
H6 1.0000000000 0.0370000000 0.7260000000 0.9940000000  Biso 1.0 H 4 e
H7 1.0000000000 0.2670000000 0.9920000000 0.2070000000  Biso 1.0 H 4 e
H8 1.0000000000 0.2710000000 0.0140000000 0.3150000000  Biso 1.0 H 4 e
K10 1.0000000000 0.7414800000 0.2578200000 0.5715600000  Biso 1.0 K 4 e
K9 1.0000000000 0.7062700000 0.7323200000 0.5366200000  Biso 1.0 K 4 e
O13 1.0000000000 0.8837000000 0.6276000000 0.0371000000  Biso 1.0 O 4 e
O14 1.0000000000 0.1112000000 0.6261000000 0.9479000000  Biso 1.0 O 4 e
O15 1.0000000000 0.4002000000 0.9092000000 0.2509000000  Biso 1.0 O 4 e
O16 1.0000000000 0.4545000000 0.1528000000 0.2754000000  Biso 1.0 O 4 e
O17 1.0000000000 0.9389000000 0.9873000000 0.7664000000  Biso 1.0 O 4 e
O18 1.0000000000 0.9027000000 0.4938000000 0.7174000000  Biso 1.0 O 4 e
O19 1.0000000000 0.5658000000 0.4911000000 0.3984000000  Biso 1.0 O 4 e
O20 1.0000000000 0.6259000000 0.9773000000 0.4328000000  Biso 1.0 O 4 e
O21 1.0000000000 0.6463000000 0.6684000000 0.6805000000  Biso 1.0 O 4 e
O22 1.0000000000 0.3516000000 0.6653000000 0.3085000000  Biso 1.0 O 4 e
O23 1.0000000000 0.0131000000 0.7721000000 0.0182000000  Biso 1.0 O 4 e
O24 1.0000000000 0.2198000000 0.0103000000 0.2087000000  Biso 1.0 O 4 e
S25 1.0000000000 0.0451900000 0.4952300000 0.8378700000  Biso 1.0 S 4 e
S26 1.0000000000 0.4802700000 0.0074700000 0.2677500000  Biso 1.0 S 4 e
