# 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:  ISe8Ta2

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/AB8C2_tI44_97_e_2k_cd-001

# Last updated on 2024/08/01

data_ISe8Ta2
_pd_phase_name ISe8Ta2
_cell_length_a  9.5310000000
_cell_length_b  9.5310000000
_cell_length_c  12.7610000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'I422'
_symmetry_Int_Tables_Number  97
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,y,-z
  6  x,-y,-z
  7  y,x,-z
  8  -y,-x,-z
  9  x+1/2,y+1/2,z+1/2
  10  -x+1/2,-y+1/2,z+1/2
  11  -y+1/2,x+1/2,z+1/2
  12  y+1/2,-x+1/2,z+1/2
  13  -x+1/2,y+1/2,-z+1/2
  14  x+1/2,-y+1/2,-z+1/2
  15  y+1/2,x+1/2,-z+1/2
  16  -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
Ta4 1.0000000000 0.0000000000 0.5000000000 0.0000000000  Biso 1.0 Ta  4 c
Ta5 1.0000000000 0.0000000000 0.5000000000 0.2500000000  Biso 1.0 Ta  4 d
I1  1.0000000000 0.0000000000 0.0000000000 0.1553000000  Biso 1.0 I   4 e
Se2 1.0000000000 0.0449000000 0.2840000000 0.3693000000  Biso 1.0 Se 16 k
Se3 1.0000000000 0.3120000000 0.1212000000 0.1191000000  Biso 1.0 Se 16 k
