# 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:  BHO2

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/ABC2_oP48_62_3c_3c_6c-001

# Last updated on 2024/08/01

data_B12H12O24
_pd_phase_name B12H12O24
_cell_length_a  9.7030000000
_cell_length_b  6.1300000000
_cell_length_c  8.0190000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'Pnma'
_symmetry_Int_Tables_Number  62
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
  4  x+1/2,-y+1/2,-z+1/2
  5  -x,-y,-z
  6  x+1/2,y,-z+1/2
  7  x,-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
B1 1.0000000000 0.3281000000 0.2500000000 0.5029000000  Biso 1.0 B 4 c
B2 1.0000000000 0.0833000000 0.2500000000 0.4983000000  Biso 1.0 B 4 c
B3 1.0000000000 0.2074000000 0.2500000000 0.2440000000  Biso 1.0 B 4 c
H4 1.0000000000 0.5210000000 0.2500000000 0.5290000000  Biso 1.0 H 4 c
H5 1.0000000000 0.9780000000 0.2500000000 0.6630000000  Biso 1.0 H 4 c
H6 1.0000000000 0.2690000000 0.2500000000 0.0290000000  Biso 1.0 H 4 c
O10 1.0000000000 0.3290000000 0.2500000000 0.3312000000  Biso 1.0 O 4 c
O11 1.0000000000 0.0850000000 0.2500000000 0.3296000000  Biso 1.0 O 4 c
O12 1.0000000000 0.2034000000 0.2500000000 0.0761000000  Biso 1.0 O 4 c
O7 1.0000000000 0.4469000000 0.2500000000 0.5909000000  Biso 1.0 O 4 c
O8 1.0000000000 0.2057000000 0.2500000000 0.5885000000  Biso 1.0 O 4 c
O9 1.0000000000 0.9575000000 0.2500000000 0.5751000000  Biso 1.0 O 4 c
