# 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:  Al7C3N3

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A7B3C3_hP26_186_3a4b_2ab_a2b-001

# Last updated on 2024/08/01

data_Al14C6Ni6
_pd_phase_name Al14C6Ni6
_cell_length_a  3.2266100000
_cell_length_b  3.2266100000
_cell_length_c  31.7000000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  120.0000000000
_symmetry_space_group_name_H-M  'P6_{3}mc'
_symmetry_Int_Tables_Number  186
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -y,x-y,z
  3  -x+y,-x,z
  4  -x,-y,z+1/2
  5  y,-x+y,z+1/2
  6  x-y,x,z+1/2
  7  -y,-x,z
  8  -x+y,y,z
  9  x,x-y,z
  10  y,x,z+1/2
  11  x-y,-y,z+1/2
  12  -x,-x+y,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
Al1 1.0000000000 0.0000000000 0.0000000000 0.1085000000  Biso 1.0 Al 2 a
Al2 1.0000000000 0.0000000000 0.0000000000 0.2615000000  Biso 1.0 Al 2 a
Al3 1.0000000000 0.0000000000 0.0000000000 0.3915000000  Biso 1.0 Al 2 a
C8 1.0000000000 0.0000000000 0.0000000000 0.0009000000  Biso 1.0 C 2 a
C9 1.0000000000 0.0000000000 0.0000000000 0.3267000000  Biso 1.0 C 2 a
Ni11 1.0000000000 0.0000000000 0.0000000000 0.1686000000  Biso 1.0 Ni 2 a
Al4 1.0000000000 0.3333300000 0.6666700000 0.5299000000  Biso 1.0 Al 2 b
Al5 1.0000000000 0.3333300000 0.6666700000 0.6844000000  Biso 1.0 Al 2 b
Al6 1.0000000000 0.3333300000 0.6666700000 0.8166000000  Biso 1.0 Al 2 b
Al7 1.0000000000 0.3333300000 0.6666700000 0.9659000000  Biso 1.0 Al 2 b
C10 1.0000000000 0.3333300000 0.6666700000 0.7448000000  Biso 1.0 C 2 b
Ni12 1.0000000000 0.3333300000 0.6666700000 0.5939000000  Biso 1.0 Ni 2 b
Ni13 1.0000000000 0.3333300000 0.6666700000 0.9069000000  Biso 1.0 Ni 2 b
