# 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:  GaSe

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/AB_hP16_186_2a2b_2a2b-001

# Last updated on 2024/08/01

data_Ga8Se8
_pd_phase_name Ga8Se8
_cell_length_a  3.7550000000
_cell_length_b  3.7550000000
_cell_length_c  31.9900000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  120.0000000000
_symmetry_space_group_name_H-M  'P6_{3}mc'
_symmetry_Int_Tables_Number  186
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -y,x-y,z
  3  -x+y,-x,z
  4  -x,-y,z+1/2
  5  y,-x+y,z+1/2
  6  x-y,x,z+1/2
  7  -y,-x,z
  8  -x+y,y,z
  9  x,x-y,z
  10  y,x,z+1/2
  11  x-y,-y,z+1/2
  12  -x,-x+y,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
Ga1 1.0000000000 0.0000000000 0.0000000000 0.9620000000  Biso 1.0 Ga 2 a
Ga2 1.0000000000 0.0000000000 0.0000000000 0.0391000000  Biso 1.0 Ga 2 a
Se5 1.0000000000 0.0000000000 0.0000000000 0.1790000000  Biso 1.0 Se 2 a
Se6 1.0000000000 0.0000000000 0.0000000000 0.3280000000  Biso 1.0 Se 2 a
Ga3 1.0000000000 0.3333300000 0.6666700000 0.2116000000  Biso 1.0 Ga 2 b
Ga4 1.0000000000 0.3333300000 0.6666700000 0.2875000000  Biso 1.0 Ga 2 b
Se7 1.0000000000 0.3333300000 0.6666700000 0.5750000000  Biso 1.0 Se 2 b
Se8 1.0000000000 0.3333300000 0.6666700000 0.4250000000  Biso 1.0 Se 2 b
