# 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:  B2BeH8

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A2BC8_tI176_110_2b_b_8b-001

# Last updated on 2024/08/01

data_B32Be16H128
_pd_phase_name B32Be16H128
_cell_length_a  13.6200000000
_cell_length_b  13.6200000000
_cell_length_c  9.1000000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'I4_{1}cd'
_symmetry_Int_Tables_Number  110
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x+1/2,-y+1/2,z+1/2
  3  -y,x+1/2,z+1/4
  4  y+1/2,-x,z+3/4
  5  x,-y,z+1/2
  6  -x+1/2,y+1/2,z
  7  -y,-x+1/2,z+3/4
  8  y+1/2,x,z+1/4
  9  x+1/2,y+1/2,z+1/2
  10  -x,-y,z
  11  -y+1/2,x,z+3/4
  12  y,-x+1/2,z+1/4
  13  x+1/2,-y+1/2,z
  14  -x,y,z+1/2
  15  -y+1/2,-x,z+1/4
  16  y,x+1/2,z+3/4
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 0.5491000000 0.8362000000 0.2590000000  Biso 1.0 B 16 b
B2 1.0000000000 0.3065000000 0.1386000000 0.8704000000  Biso 1.0 B 16 b
Be3 1.0000000000 0.1998000000 0.0869000000 -0.0000000000  Biso 1.0 Be 16 b
H10 1.0000000000 0.2286000000 0.1450000000 0.8515000000  Biso 1.0 H 16 b
H11 1.0000000000 0.3150000000 0.0899000000 0.9761000000  Biso 1.0 H 16 b
H4 1.0000000000 0.5687000000 0.9045000000 0.3098000000  Biso 1.0 H 16 b
H5 1.0000000000 0.6012000000 0.7807000000 0.2082000000  Biso 1.0 H 16 b
H6 1.0000000000 0.5033000000 0.7931000000 0.3482000000  Biso 1.0 H 16 b
H7 1.0000000000 0.1413000000 0.0083000000 0.9159000000  Biso 1.0 H 16 b
H8 1.0000000000 0.3436000000 0.1054000000 0.7752000000  Biso 1.0 H 16 b
H9 1.0000000000 0.3374000000 0.2122000000 0.8904000000  Biso 1.0 H 16 b
