# 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 clinometaborite

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/ABC2_mP48_14_3e_3e_6e-001

# Last updated on 2024/08/01

data_B12H12O24
_pd_phase_name B12H12O24
_cell_length_a  6.7710000000
_cell_length_b  8.8420000000
_cell_length_c  7.1220000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  93.2600000000
_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
B1 1.0000000000 0.5220000000 0.7109000000 0.7382000000  Biso 1.0 B 4 e
B2 1.0000000000 0.8286000000 0.6617000000 0.5985000000  Biso 1.0 B 4 e
B3 1.0000000000 0.6705000000 0.4578000000 0.7676000000  Biso 1.0 B 4 e
H4 1.0000000000 0.8490000000 0.3800000000 0.9800000000  Biso 1.0 H 4 e
H5 1.0000000000 0.0510000000 0.6430000000 0.4530000000  Biso 1.0 H 4 e
H6 1.0000000000 0.6580000000 0.4480000000 0.0670000000  Biso 1.0 H 4 e
O10 1.0000000000 0.8176000000 0.5134000000 0.6443000000  Biso 1.0 O 4 e
O11 1.0000000000 0.9820000000 0.7162000000 0.5021000000  Biso 1.0 O 4 e
O12 1.0000000000 0.7763000000 0.4533000000 0.9667000000  Biso 1.0 O 4 e
O7 1.0000000000 0.3792000000 0.8061000000 0.7879000000  Biso 1.0 O 4 e
O8 1.0000000000 0.5055000000 0.5610000000 0.7840000000  Biso 1.0 O 4 e
O9 1.0000000000 0.6841000000 0.7621000000 0.6462000000  Biso 1.0 O 4 e
