# 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:  C19Sc15

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A19B15_tP68_114_ac4e_bc3e-001

# Last updated on 2024/08/01

data_C38Sc30
_pd_phase_name C38Sc30
_cell_length_a  7.5000000000
_cell_length_b  7.5000000000
_cell_length_c  15.0000000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'P-42_{1}c'
_symmetry_Int_Tables_Number  114
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,-y,z
  3  y,-x,-z
  4  -y,x,-z
  5  -x+1/2,y+1/2,-z+1/2
  6  x+1/2,-y+1/2,-z+1/2
  7  -y+1/2,-x+1/2,z+1/2
  8  y+1/2,x+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
C1 1.0000000000 0.0000000000 0.0000000000 0.0000000000  Biso 1.0 C 2 a
Sc7 1.0000000000 0.0000000000 0.0000000000 0.5000000000  Biso 1.0 Sc 2 b
C2 1.0000000000 0.0000000000 0.0000000000 0.6650000000  Biso 1.0 C 4 c
Sc8 1.0000000000 0.0000000000 0.0000000000 0.8198000000  Biso 1.0 Sc 4 c
C3 1.0000000000 0.7120000000 0.1180000000 0.4920000000  Biso 1.0 C 8 e
C4 1.0000000000 0.3840000000 0.2000000000 0.6333000000  Biso 1.0 C 8 e
C5 1.0000000000 0.4360000000 0.2080000000 0.7120000000  Biso 1.0 C 8 e
C6 1.0000000000 0.8060000000 0.3750000000 0.6790000000  Biso 1.0 C 8 e
Sc10 1.0000000000 0.0982000000 0.2823000000 0.6593000000  Biso 1.0 Sc 8 e
Sc11 1.0000000000 0.7157000000 0.0982000000 0.6423000000  Biso 1.0 Sc 8 e
Sc9 1.0000000000 0.4021000000 0.1993000000 0.4800000000  Biso 1.0 Sc 8 e
