# 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:  BH4O12P2Sc

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/AB4C12D2E_hP120_179_b_2c_6c_c_b-001

# Last updated on 2024/08/02

data_B6H24O72P12Sc6
_pd_phase_name B6H24O72P12Sc6
_cell_length_a  9.5752000000
_cell_length_b  9.5752000000
_cell_length_c  15.8145000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  120.0000000000
_symmetry_space_group_name_H-M  'P6_{5}22'
_symmetry_Int_Tables_Number  179
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -y,x-y,z+2/3
  3  -x+y,-x,z+1/3
  4  -x,-y,z+1/2
  5  y,-x+y,z+1/6
  6  x-y,x,z+5/6
  7  y,x,-z+2/3
  8  x-y,-y,-z
  9  -x,-x+y,-z+1/3
  10  -y,-x,-z+1/6
  11  -x+y,y,-z+1/2
  12  x,x-y,-z+5/6
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 0.8540500000 0.7081000000 0.7500000000  Biso 1.0 B 6 b
Sc11 1.0000000000 0.5552400000 0.1104800000 0.7500000000  Biso 1.0 Sc 6 b
H2 1.0000000000 0.4140000000 0.2690000000 0.7970000000  Biso 1.0 H 12 c
H3 1.0000000000 0.5610000000 0.3760000000 0.7920000000  Biso 1.0 H 12 c
O4 1.0000000000 0.4042400000 0.1711400000 0.4867300000  Biso 1.0 O 12 c
O5 1.0000000000 0.2062900000 0.0242200000 0.6028700000  Biso 1.0 O 12 c
O6 1.0000000000 0.5036800000 0.1436000000 0.6263500000  Biso 1.0 O 12 c
O7 1.0000000000 0.3777000000 0.3205900000 0.6111700000  Biso 1.0 O 12 c
O8 1.0000000000 0.4949000000 0.2919000000 0.7837300000  Biso 1.0 O 12 c
O9 1.0000000000 0.1795000000 0.1592000000 0.8528000000  Biso 1.0 O 12 c
P10 1.0000000000 0.3764500000 0.1687200000 0.5842000000  Biso 1.0 P 12 c
