# 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:  In4Se3

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A4B3_oP28_58_4g_3g-001

# Last updated on 2024/08/01

data_In16Se12
_pd_phase_name In16Se12
_cell_length_a  15.2970000000
_cell_length_b  12.3080000000
_cell_length_c  4.0810000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'Pnnm'
_symmetry_Int_Tables_Number  58
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,-y,z
  3  -x+1/2,y+1/2,-z+1/2
  4  x+1/2,-y+1/2,-z+1/2
  5  -x,-y,-z
  6  x,y,-z
  7  x+1/2,-y+1/2,z+1/2
  8  -x+1/2,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
In1 1.0000000000 0.7111000000 0.3393000000 0.0000000000  Biso 1.0 In 4 g
In2 1.0000000000 0.8157000000 0.5236000000 0.0000000000  Biso 1.0 In 4 g
In3 1.0000000000 0.9675000000 0.6442000000 0.0000000000  Biso 1.0 In 4 g
In4 1.0000000000 0.4238000000 0.3974000000 0.0000000000  Biso 1.0 In 4 g
Se5 1.0000000000 0.9033000000 0.8493000000 0.0000000000  Biso 1.0 Se 4 g
Se6 1.0000000000 0.7688000000 0.1386000000 0.0000000000  Biso 1.0 Se 4 g
Se7 1.0000000000 0.4239000000 0.1560000000 0.0000000000  Biso 1.0 Se 4 g
