# 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:  BH3O3 G51

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/AB3C3_aP28_2_2i_6i_6i-001

# Last updated on 2024/08/01

data_B4H12O12
_pd_phase_name B4H12O12
_cell_length_a  6.5600000000
_cell_length_b  7.0400000000
_cell_length_c  7.0400000000
_cell_angle_alpha  120.0000000000
_cell_angle_beta  92.5000000000
_cell_angle_gamma  101.1666700000
_symmetry_space_group_name_H-M  'P-1'
_symmetry_Int_Tables_Number  2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,-y,-z
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 0.2500000000 0.6530000000 0.4310000000  Biso 1.0 B 2 i
B2 1.0000000000 0.2500000000 0.3100000000 0.7640000000  Biso 1.0 B 2 i
H3 1.0000000000 0.2500000000 0.3190000000 0.4310000000  Biso 1.0 H 2 i
H4 1.0000000000 0.2500000000 0.3190000000 0.0970000000  Biso 1.0 H 2 i
H5 1.0000000000 0.2500000000 0.9900000000 0.4310000000  Biso 1.0 H 2 i
H6 1.0000000000 0.2500000000 0.6530000000 0.0970000000  Biso 1.0 H 2 i
H7 1.0000000000 0.2500000000 0.9900000000 0.7640000000  Biso 1.0 H 2 i
H8 1.0000000000 0.2500000000 0.6500000000 0.7640000000  Biso 1.0 H 2 i
O10 1.0000000000 0.2500000000 0.7640000000 0.3190000000  Biso 1.0 O 2 i
O11 1.0000000000 0.2500000000 0.7640000000 0.6530000000  Biso 1.0 O 2 i
O12 1.0000000000 0.2500000000 0.2100000000 0.5420000000  Biso 1.0 O 2 i
O13 1.0000000000 0.2500000000 0.2100000000 0.8750000000  Biso 1.0 O 2 i
O14 1.0000000000 0.2500000000 0.5420000000 0.8750000000  Biso 1.0 O 2 i
O9 1.0000000000 0.2500000000 0.4310000000 0.3190000000  Biso 1.0 O 2 i
