# 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:  Ga2Se3

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A2B3_mC20_9_2a_3a-001

# Last updated on 2024/08/01

data_Ga8Se12
_pd_phase_name Ga8Se12
_cell_length_a  6.6600000000
_cell_length_b  11.6500000000
_cell_length_c  6.6600000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  108.1200000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'Cc'
_symmetry_Int_Tables_Number  9
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  x,-y,z+1/2
  3  x+1/2,y+1/2,z
  4  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
Ga1 1.0000000000 0.5000000000 0.0798000000 0.0000000000  Biso 1.0 Ga 4 a
Ga2 1.0000000000 0.9967000000 0.2432000000 0.9699000000  Biso 1.0 Ga 4 a
Se3 1.0000000000 0.1073000000 0.2527000000 0.3589000000  Biso 1.0 Se 4 a
Se4 1.0000000000 0.6368000000 0.0793000000 0.3688000000  Biso 1.0 Se 4 a
Se5 1.0000000000 0.6116000000 0.4182000000 0.3322000000  Biso 1.0 Se 4 a
