# 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:  GaSeCl5O

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A5BCD_hP48_169_5a_a_a_a-001

# Last updated on 2024/07/30

data_A5BCD_hP48_169_5a_a_a_a-001
_pd_phase_name A5BCD_hP48_169_5a_a_a_a-001
_cell_length_a  6.5632000000
_cell_length_b  6.5632000000
_cell_length_c  33.6282000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  120.0000000000
_symmetry_space_group_name_H-M  'P6_{1}'
_symmetry_Int_Tables_Number  169
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -y,x-y,z+1/3
  3  -x+y,-x,z+2/3
  4  -x,-y,z+1/2
  5  y,-x+y,z+5/6
  6  x-y,x,z+1/6
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
Cl1 1.0000000000 0.5053000000 0.2124000000 0.0443000000  Biso 1.0 Cl 6 a
Cl2 1.0000000000 0.2105000000 0.5097000000 0.0825500000  Biso 1.0 Cl 6 a
Cl3 1.0000000000 0.8905000000 0.8846000000 0.0602700000  Biso 1.0 Cl 6 a
Cl4 1.0000000000 0.6167000000 0.9890000000 0.1453000000  Biso 1.0 Cl 6 a
Cl5 1.0000000000 0.7281000000 0.5212000000 0.1422900000  Biso 1.0 Cl 6 a
Ga6 1.0000000000 0.2150300000 0.1862800000 0.0780600000  Biso 1.0 Ga 6 a
O7  1.0000000000 0.2430000000 0.1083000000 0.1318700000  Biso 1.0 O  6 a
Se8 1.0000000000 0.4586600000 0.1897300000 0.1644900000  Biso 1.0 Se 6 a
