# 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:  B5H8KO12 santite K35

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A5B8CD12_oC104_41_a2b_4b_a_6b-001

# Last updated on 2024/08/01

data_B20H32K4O48
_pd_phase_name B20H32K4O48
_cell_length_a  11.0620000000
_cell_length_b  11.1750100000
_cell_length_c  9.0410000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'Aea2'
_symmetry_Int_Tables_Number  41
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
  4  -x+1/2,y+1/2,z
  5  x,y+1/2,z+1/2
  6  -x,-y+1/2,z+1/2
  7  x+1/2,-y,z+1/2
  8  -x+1/2,y,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
B1 1.0000000000 0.0000000000 -0.0000000000 0.4041000000  Biso 1.0 B 4 a
K8 1.0000000000 0.0000000000 0.0000000000 0.0000000000  Biso 1.0 K 4 a
B2 1.0000000000 0.1890000000 0.0943000000 0.3126000000  Biso 1.0 B 8 b
B3 1.0000000000 0.2042000000 0.9432000000 0.4952000000  Biso 1.0 B 8 b
H4 1.0000000000 0.9780000000 0.7470000000 0.3040000000  Biso 1.0 H 8 b
H5 1.0000000000 0.9670000000 0.1110000000 0.6490000000  Biso 1.0 H 8 b
H6 1.0000000000 0.1610000000 0.1590000000 0.7410000000  Biso 1.0 H 8 b
H7 1.0000000000 0.2510000000 0.8160000000 0.6930000000  Biso 1.0 H 8 b
O10 1.0000000000 0.0832000000 0.9313000000 0.4991000000  Biso 1.0 O 8 b
O11 1.0000000000 0.2591000000 0.0254000000 0.4033000000  Biso 1.0 O 8 b
O12 1.0000000000 0.2448000000 0.1753000000 0.2235000000  Biso 1.0 O 8 b
O13 1.0000000000 0.2816000000 0.8801000000 0.5802000000  Biso 1.0 O 8 b
O14 1.0000000000 0.0151000000 0.1707000000 0.7588000000  Biso 1.0 O 8 b
O9 1.0000000000 0.0672000000 0.0843000000 0.3082000000  Biso 1.0 O 8 b
