# 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:  B2C2Sc

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A2B2C_oP20_55_2g_2g_h-001

# Last updated on 2024/08/01

data_B8C8Sc4
_pd_phase_name B8C8Sc4
_cell_length_a  5.1750000000
_cell_length_b  10.0750000000
_cell_length_c  3.4400000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'Pbam'
_symmetry_Int_Tables_Number  55
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,-y,z
  3  -x+1/2,y+1/2,-z
  4  x+1/2,-y+1/2,-z
  5  -x,-y,-z
  6  x,y,-z
  7  x+1/2,-y+1/2,z
  8  -x+1/2,y+1/2,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 0.3608000000 0.4667000000 0.0000000000  Biso 1.0 B 4 g
B2 1.0000000000 0.4836000000 0.1900000000 0.0000000000  Biso 1.0 B 4 g
C3 1.0000000000 0.3904000000 0.0446000000 0.0000000000  Biso 1.0 C 4 g
C4 1.0000000000 0.2948000000 0.3122000000 0.0000000000  Biso 1.0 C 4 g
Sc5 1.0000000000 0.1375000000 0.1488000000 0.5000000000  Biso 1.0 Sc 4 h
