# 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:  I4Nb

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A4B_oC40_36_4a2b_b-001

# Last updated on 2024/08/01

data_I32Nb8
_pd_phase_name I32Nb8
_cell_length_a  7.6700000000
_cell_length_b  13.2300000000
_cell_length_c  13.9300000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'Cmc2_{1}'
_symmetry_Int_Tables_Number  36
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,-y,z+1/2
  3  x,-y,z+1/2
  4  -x,y,z
  5  x+1/2,y+1/2,z
  6  -x+1/2,-y+1/2,z+1/2
  7  x+1/2,-y+1/2,z+1/2
  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
I1 1.0000000000 -0.0000000000 0.2608000000 0.0333000000  Biso 1.0 I 4 a
I2 1.0000000000 -0.0000000000 0.7436000000 0.0440000000  Biso 1.0 I 4 a
I3 1.0000000000 -0.0000000000 0.9887000000 0.2096000000  Biso 1.0 I 4 a
I4 1.0000000000 -0.0000000000 0.5066000000 0.1999000000  Biso 1.0 I 4 a
I5 1.0000000000 0.2467000000 0.0061000000 0.9677000000  Biso 1.0 I 8 b
I6 1.0000000000 0.2458000000 0.2334000000 0.2842000000  Biso 1.0 I 8 b
Nb7 1.0000000000 0.2171000000 0.1256000000 0.1207000000  Biso 1.0 Nb 8 b
