# 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:  ClH6LiO7 H418

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/AB6CD7_hP30_186_b_d_a_b2c-001

# Last updated on 2024/08/01

data_Cl2H12Li2O14
_pd_phase_name Cl2H12Li2O14
_cell_length_a  7.7192000000
_cell_length_b  7.7192000000
_cell_length_c  5.4531000000
_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
Li3 1.0000000000 0.0000033333 0.9999966667 0.2767100000  Biso 1.0 Li 2 a
Cl1 1.0000000000 0.3333333333 0.6666666667 0.5000000000  Biso 1.0 Cl 2 b
O4 1.0000000000 0.3333333333 0.6666666667 0.2381000000  Biso 1.0 O 2 b
O5 1.0000000000 0.5653433333 0.4346566667 0.0890200000  Biso 1.0 O 6 c
O6 1.0000000000 0.1223233333 0.8776766667 0.0278700000  Biso 1.0 O 6 c
H2 1.0000000000 0.9333833333 0.2632566667 0.5338200000  Biso 1.0 H 12 d
