# 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
# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/AB8_oI36_46_b_a3b2c-001

# Last updated on 2024/06/30

data_AB8_oI36_46_b_a3b2c-001
_pd_phase_name AB8_oI36_46_b_a3b2c-001
_cell_length_a  8.9440000000
_cell_length_b  7.3884000000
_cell_length_c  6.7310000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'Ima2'
_symmetry_Int_Tables_Number  46
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,-y,z
  3  x+1/2,-y,z
  4  -x+1/2,y,z
  5  x+1/2,y+1/2,z+1/2
  6  -x+1/2,-y+1/2,z+1/2
  7  x,-y+1/2,z+1/2
  8  -x,y+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
N2 1.0000000000 -0.0000000000 0.0000000000 0.6580000000  Biso 1.0 N 4 a
Cu1 1.0000000000 0.2500000000 0.7486000000 0.6511000000  Biso 1.0 Cu 4 b
N3 1.0000000000 0.2500000000 0.6100000000 0.4070000000  Biso 1.0 N 4 b
N4 1.0000000000 0.2500000000 0.4500000000 0.4000000000  Biso 1.0 N 4 b
N5 1.0000000000 0.2500000000 0.2940000000 0.4100000000  Biso 1.0 N 4 b
N6 1.0000000000 0.5610000000 0.0600000000 0.3430000000  Biso 1.0 N 8 c
N7 1.0000000000 0.0890000000 0.5900000000 0.0340000000  Biso 1.0 N 8 c
