# 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:  LiNaO15Si6Zr zektzerite

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/ABC15D6E_oC192_64_d_e_3f6g_3g_e-001

# Last updated on 2024/08/01

data_Li8Na8O120Si48Zr8
_pd_phase_name Li8Na8O120Si48Zr8
_cell_length_a  14.3300000000
_cell_length_b  17.3540000000
_cell_length_c  10.1640000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'Cmce'
_symmetry_Int_Tables_Number  64
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,-y+1/2,z+1/2
  3  -x,y+1/2,-z+1/2
  4  x,-y,-z
  5  -x,-y,-z
  6  x,y+1/2,-z+1/2
  7  x,-y+1/2,z+1/2
  8  -x,y,z
  9  x+1/2,y+1/2,z
  10  -x+1/2,-y,z+1/2
  11  -x+1/2,y,-z+1/2
  12  x+1/2,-y+1/2,-z
  13  -x+1/2,-y+1/2,-z
  14  x+1/2,y,-z+1/2
  15  x+1/2,-y,z+1/2
  16  -x+1/2,y+1/2,z
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
Li1 1.0000000000 0.2471200000 0.0000000000 0.0000000000  Biso 1.0 Li 8 d
Na2 1.0000000000 0.2500000000 0.2164800000 0.2500000000  Biso 1.0 Na 8 e
Zr15 1.0000000000 0.2500000000 0.9119500000 0.2500000000  Biso 1.0 Zr 8 e
O3 1.0000000000 0.0000000000 0.6100100000 0.9986800000  Biso 1.0 O 8 f
O4 1.0000000000 0.0000000000 0.5568300000 0.3175100000  Biso 1.0 O 8 f
O5 1.0000000000 0.0000000000 0.6814600000 0.5708100000  Biso 1.0 O 8 f
O10 1.0000000000 0.3606400000 0.1401700000 0.4159100000  Biso 1.0 O 16 g
O11 1.0000000000 0.3298400000 0.1740500000 0.6682900000  Biso 1.0 O 16 g
O6 1.0000000000 0.3707000000 0.2197000000 0.9945800000  Biso 1.0 O 16 g
O7 1.0000000000 0.3280100000 0.0785100000 0.9211300000  Biso 1.0 O 16 g
O8 1.0000000000 0.3617700000 0.1117400000 0.1705400000  Biso 1.0 O 16 g
O9 1.0000000000 0.3297800000 0.9976000000 0.3409500000  Biso 1.0 O 16 g
Si12 1.0000000000 0.3909100000 0.1286900000 0.0179200000  Biso 1.0 Si 16 g
Si13 1.0000000000 0.3896500000 0.0730600000 0.3114800000  Biso 1.0 Si 16 g
Si14 1.0000000000 0.3907200000 0.1928100000 0.5414300000  Biso 1.0 Si 16 g
