# 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:  IrNbTe4

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/ABC4_oP24_31_2a_2a_8a-001

# Last updated on 2024/08/01

data_Ir4Nb4Te16
_pd_phase_name Ir4Nb4Te16
_cell_length_a  3.7680000000
_cell_length_b  12.4860000000
_cell_length_c  13.0770000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'Pmn2_{1}'
_symmetry_Int_Tables_Number  31
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x+1/2,-y,z+1/2
  3  x+1/2,-y,z+1/2
  4  -x,y,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
Ir1 1.0000000000 -0.0000000000 0.5359000000 0.0000000000  Biso 1.0 Ir 2 a
Ir2 1.0000000000 -0.0000000000 0.7520000000 0.4921000000  Biso 1.0 Ir 2 a
Nb3 1.0000000000 -0.0000000000 0.0545000000 0.0050000000  Biso 1.0 Nb 2 a
Nb4 1.0000000000 -0.0000000000 0.2693000000 0.4923000000  Biso 1.0 Nb 2 a
Te10 1.0000000000 -0.0000000000 0.6764000000 0.8464000000  Biso 1.0 Te 2 a
Te11 1.0000000000 -0.0000000000 0.8512000000 0.1095000000  Biso 1.0 Te 2 a
Te12 1.0000000000 -0.0000000000 0.8900000000 0.6494000000  Biso 1.0 Te 2 a
Te5 1.0000000000 -0.0000000000 0.0648000000 0.3894000000  Biso 1.0 Te 2 a
Te6 1.0000000000 -0.0000000000 0.1956000000 0.8527000000  Biso 1.0 Te 2 a
Te7 1.0000000000 -0.0000000000 0.3472000000 0.0961000000  Biso 1.0 Te 2 a
Te8 1.0000000000 -0.0000000000 0.4135000000 0.6394000000  Biso 1.0 Te 2 a
Te9 1.0000000000 -0.0000000000 0.5631000000 0.3959000000  Biso 1.0 Te 2 a
