# 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:  ZrCl (R3m)

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/AB_hR4_166_c_c-005

# Last updated on 2024/07/29

data_AB_hR4_166_c_c-005
_pd_phase_name AB_hR4_166_c_c-005
_cell_length_a  9.0746057643
_cell_length_b  9.0746057643
_cell_length_c  9.0746057643
_cell_angle_alpha  21.7489928439
_cell_angle_beta  21.7489928439
_cell_angle_gamma  21.7489928439
_symmetry_space_group_name_H-M  'R-3m'
_symmetry_Int_Tables_Number  166
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  z,x,y
  3  y,z,x
  4  -z,-y,-x
  5  -y,-x,-z
  6  -x,-z,-y
  7  -x,-y,-z
  8  -z,-x,-y
  9  -y,-z,-x
  10  z,y,x
  11  y,x,z
  12  x,z,y
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 0.6099000000 0.6099000000 0.6099000000  Biso 1.0 Cl 2 c
Zr2 1.0000000000 0.8779500000 0.8779500000 0.8779500000  Biso 1.0 Zr 2 c
