# 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:  BCTh

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/ABC_tP24_95_d_d_d-001

# Last updated on 2024/08/01

data_B8C8Th8
_pd_phase_name B8C8Th8
_cell_length_a  3.7620000000
_cell_length_b  3.7620000000
_cell_length_c  25.2460000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'P4_{3}22'
_symmetry_Int_Tables_Number  95
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,-y,z+1/2
  3  -y,x,z+3/4
  4  y,-x,z+1/4
  5  -x,y,-z
  6  x,-y,-z+1/2
  7  y,x,-z+1/4
  8  -y,-x,-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 0.3030000000 0.2020000000 0.9810000000  Biso 1.0 B 8 d
C2 1.0000000000 0.2960000000 0.1890000000 0.9200000000  Biso 1.0 C 8 d
Th3 1.0000000000 0.2975000000 0.1983000000 0.8205000000  Biso 1.0 Th 8 d
