# 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:  H8K42MnO12S2 manganese-leonite

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A8B2CD12E2_mC200_15_8f_2f_ae_2e11f_2f-001

# Last updated on 2024/08/01

data_H64K16Mn8O96S16
_pd_phase_name H64K16Mn8O96S16
_cell_length_a  24.0823400995
_cell_length_b  9.5490000000
_cell_length_c  19.8389180106
_cell_angle_alpha  90.0000000000
_cell_angle_beta  150.1421565475
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'C2/c'
_symmetry_Int_Tables_Number  15
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,y,-z+1/2
  3  -x,-y,-z
  4  x,-y,z+1/2
  5  x+1/2,y+1/2,z
  6  -x+1/2,y+1/2,-z+1/2
  7  -x+1/2,-y+1/2,-z
  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
Mn11 1.0000000000 -0.0000000000 0.0000000000 -0.0000000000  Biso 1.0 Mn 4 a
Mn12 1.0000000000 -0.0000000000 0.5004000000 0.2500000000  Biso 1.0 Mn 4 e
O13 1.0000000000 -0.0000000000 0.2720000000 0.2500000000  Biso 1.0 O 4 e
O14 1.0000000000 -0.0000000000 0.7285000000 0.2500000000  Biso 1.0 O 4 e
H1 1.0000000000 0.4212000000 0.7416000000 0.3654000000  Biso 1.0 H 8 f
H2 1.0000000000 0.9234000000 0.2504000000 0.8673000000  Biso 1.0 H 8 f
H3 1.0000000000 0.5832000000 0.3605000000 0.6996000000  Biso 1.0 H 8 f
H4 1.0000000000 0.5853000000 0.6425000000 0.7004000000  Biso 1.0 H 8 f
H5 1.0000000000 0.5555000000 0.2860000000 0.7863000000  Biso 1.0 H 8 f
H6 1.0000000000 0.5557000000 0.7128000000 0.7867000000  Biso 1.0 H 8 f
H7 1.0000000000 0.9290000000 0.4806000000 0.8169000000  Biso 1.0 H 8 f
H8 1.0000000000 0.0568000000 0.5080000000 0.9476000000  Biso 1.0 H 8 f
K10 1.0000000000 0.3300000000 0.7406000000 0.4520000000  Biso 1.0 K 8 f
K9 1.0000000000 0.3303000000 0.2670000000 0.4597000000  Biso 1.0 K 8 f
O15 1.0000000000 0.6584000000 0.3748000000 0.8528000000  Biso 1.0 O 8 f
O16 1.0000000000 0.6593000000 0.6281000000 0.8512000000  Biso 1.0 O 8 f
O17 1.0000000000 0.1508000000 0.5918000000 0.1999000000  Biso 1.0 O 8 f
O18 1.0000000000 0.1769000000 0.3485000000 0.2000000000  Biso 1.0 O 8 f
O19 1.0000000000 0.1727000000 0.4998000000 0.9528000000  Biso 1.0 O 8 f
O20 1.0000000000 0.1839000000 0.0070000000 0.9822000000  Biso 1.0 O 8 f
O21 1.0000000000 0.3321000000 0.5054000000 0.3648000000  Biso 1.0 O 8 f
O22 1.0000000000 0.1935000000 0.5197000000 0.1307000000  Biso 1.0 O 8 f
O23 1.0000000000 0.5373000000 0.3344000000 0.6121000000  Biso 1.0 O 8 f
O24 1.0000000000 0.5407000000 0.6670000000 0.6138000000  Biso 1.0 O 8 f
O25 1.0000000000 0.9899000000 0.5018000000 0.8501000000  Biso 1.0 O 8 f
S26 1.0000000000 0.7072000000 0.5028000000 0.9351000000  Biso 1.0 S 8 f
S27 1.0000000000 0.2121000000 0.4929000000 0.2219000000  Biso 1.0 S 8 f
