# 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:  B2H6

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/AB3_mP16_14_e_3e-002

# Last updated on 2024/08/01

data_B4H12
_pd_phase_name B4H12
_cell_length_a  4.4600000000
_cell_length_b  8.6800000000
_cell_length_c  4.5500000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  120.5000000000
_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 0.3698000000 0.4285000000 0.0119000000  Biso 1.0 B 4 e
H2 1.0000000000 0.0865000000 0.4057000000 0.7725000000  Biso 1.0 H 4 e
H3 1.0000000000 0.4789000000 0.1446000000 0.7686000000  Biso 1.0 H 4 e
H4 1.0000000000 0.5981000000 0.4237000000 0.9097000000  Biso 1.0 H 4 e
